AFLSC2019

28 Jan 2019, 07:55 → 2 Feb 2019, 19:30 Africa/Accra

Bank of Ghana Conf Facility, Uni Ghana.

Prosper Ngabonziza (Max Planck Institute for Solid State Research) , Simon Connell (University of Johannesburg)

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Joint Conference of the Pan African Conference on Crystallography (PCCr2) and the African Synchrotron Light Source (AfLS2)

The second African Light Source Conference (AfLS2) will be held as a Joint Conference with the Pan African Conference on Crystallography (PCCr2) in Accra, Ghana from 28th Jan to 2nd Feb 2019.
 

The Pan African Conference on Crystallography (PCCr2)
 

The PCCr2 follows a very successful PCCr1 held in Dschang Cameroon in 2016.
Please find a direct link to the PCCr2 Website here and the IuCR-PCCr2 Site here

Please find the first annoucement of PCCr2 here, and the PCCr1 report here.

The Pan African Conference on Crystallography is designed to bring together crystallographers, mineralogists and solid state scientists from Africa and beyond. The aim is to promote crystallography and explore educational opportunities for researchers in the field. The benefits of which are not just limited to academia, but industry as well. Attending PCCr2 will help you share and gain more knowledge and grow your professional network as well as discovering new opportunities for growth in your career or academia. The Conference continues to attract more researchers and scientists as the years go on. We believe all the objectives of the conference will be realized in the near future. The PCCr2  will launch the African Crystallography Association (AfCA) which aims to  network all African crystallographers and structural scientists.
 

The Second African Light Source Conference (AfLS2) : towards a brighter future

The AfLS2 comes after the successful first African Light Source Conference and Workshop (AfLS1) held at the ESRF in Grenoble in November 2015.  During the AfLS1, the roadmap towards the ultimate establishment of an AfLS was developed, together with a Steering Committee which had both a large African and global footprint. The Roadmap relates to developing the user base, the projects, deep capacity building, promoting networks, scientific and technical exchanges, building associated local infrastructural capacity, raising the profile of the project politically and developing the Pan African strategic plan with African leadership.
  
The second African light source conference will review the light source based science and also progresses the vision of an African Light Source. This conference will cover topics that include Medical Sciences, Heritage Sciences, Geosciences, Environmental sciences, Energy Sciences, Nano Sciences, Materials Sciences, Mineral Sciences, Accelerator and Detector Sciences, Competitive Industry, Capacity Building and Infrastructures. There will also be sessions on the strategy and vision for an African light source. Details on the AfLS project are here.

PCCr2 and AfLS2 will hold a joint Conference. It is co-located, and interdigitated, with both shared and parallel sessions. We look forward to a fruitful partnership progressing the aims of both conferences. 

Participation

Participants will be African scientists and students, and also the international colleagues, who have conducted research related to or enabled by the crystal state of matter, and also research enabled by modern Light Sources. The strategic components of both conferences includes policy-making sessions.

Both English and French speaker African scientists are welcome to attend the conference. The conference will be in both languages (English and French), even though most presentations and discussions will be in English. 

 

Programme Outline

The programme is available from the Programme link in the left hand menu. The programme details, as they are updated, are available in the Timetable link on the left hand menu.

• PCCr2 - sessions are in orange
• AfLS2- sessions are in purple
• Joint PCCr2 and AfLS2 - sessions are in green

 

Students and Early Career Scientists welcome

Students and Early Career Scientists who would like to attend should register and in addition apply for support using the link in the left panel.

Language Policy
All languages are welcome to attend the conference (the conference can be both in French and English as international languages).

The joint PCCr2-AfLS2 conference is supported by:


 

For more information on sponsorship, contact the organising committee by mail at afls2019@saip.org.za or info@pccrafrica.org. Various sponsorship packages available.

Monday, 28 January

08:00 → 13:30 PPCCr2 Pre Conference Workshop: Protein Crystallisation

Convener: Emmanuel Nji (University of Stockholm, Sweden)

08:00 Pre Conference Workshop on Protein Crystallization

Speaker: Prof. Tom Blundell (Cambridge University)

10:30 Pre Conference Workshop on Protein Crystallization

Speaker: Prof. Wolf-Dieter Schubert (University of Pretoria)

11:30 Practical 1 : Remote data collection lecture and practicals

Speaker: Dr Ralf Flaig (Diamond Light Source Ltd.)

08:00 → 08:45 Registration

08:00 → 10:30 Registration

08:45 → 10:30 IUCr-UNESCO-LAAAMP OpenLab: Powder diffraction, theory and hands on

08:45 Welcome Address

Speaker: Prof. Claude Lecomte

09:00 Diffraction Physics

Speaker: Prof. Giblerto Artioli (Università di Padova, Dipartimento di Geoscienze, Padova, Italy)

10:30 → 13:30 AfLS Workshop: 1 : Towards AfLS : Learning from other LSs, partnering with other LSs

Convener: Dr Prosper NGABONZIZA (Max Planck Institute for Solid State Research)

10:30 Grenoble Innovation Campus: The role and impact of ESRF Synchrotron

TBA

Speaker: Prof. Edward Mitchell (ESRF)

Slides Grenoble Innovation Campus - GIANT

11:00 An Overview of the NSLS-II

Synchrotron X-ray sources are having an increasing impact in many aspects of science and engineering. NSLS-II is one of the most recently completed examples of a high brightness synchrotron source. We will give an overview of some of the key features and capabilities of this source, and similar sources that are currently planned or under construction. Some of the new scientific opportunities that these sources enable will be discussed. Finally, we will discuss the steps that one needs to follow to get access to the capabilities at NSLS-II for your own research.

Speaker: Kenenth Evans-Lutterodt (Brookhaven National Labs)

11:30 Cooperative Brilliance

Elettra is one of the first 3rd generation storage rings, successfully upgraded to routinely operate in top-up mode at both 2.0 and 2.4 GeV. The former Linear Accelerator injector has been completely rebuilt as a new FEL source, FERMI, developed to provide fully coherent ultrashort (10-100 femtosecond) pulses with a peak brightness ten billion times higher than that made available by third-generation light sources in the ultraviolet and soft x-ray range. Elettra hosts four dedicated beamlines for crystallography, two open to the users and two under construction, and expected to be ready for public use in 2015. In service since 1994, XRD1 is a general purpose diffraction beamline. The light source for this wide (4-21 keV) energy range beamline is a permanent magnet wiggler. XRD1 covers experiments ranging from grazing incidence X-ray diffraction to macromolecular crystallography, from industrial applications of powder diffraction to X-ray phasing with long wavelengths. The bending magnet powder diffraction beamline MCX has been open to users since 2009, with a focus on microstructural investigations and studies under non-ambient conditions. A superconducting wiggler delivers a high photon flux to a new fully automated beamline dedicated to macromolecular crystallography and to a branch beamline hosting a high pressure powder X-ray diffraction station (both currently under construction). A high throughput crystallization platform equipped with an imaging system for the remote viewing, evaluation and scoring of the macromolecular crystallization experiments, has also been established and is open to the user community. Synchrotron radiation science owes its success to its impact in the science of materials considered in the widest sense, where high quality performance experiments require high quality beamline instrumentation. The challenges for beamline engineering, from managing high heat loads to the development high stability optics, to are common to all of the light sources. Therefore, the development of a new beamline necessarily implies the set-up of collaborative structures that involve a broad expanse over the synchrotron radiation community. As a matter of fact, all beamlines include common elements such as X-ray optics, experimental stations, detectors and beamline control so that the collaborative development of common technology platforms has proven crucial in enabling the community to handle sophisticated instrumentation whilst still allowing customization to particular user and experiment demands.

Speaker: Dr Andrea Lausi (Elettra Sincrotrone Trieste)

12:00 The impact of the Brazilian synchrotron initiative (UVX and SIRIUS) on the scientific development of Brazil - Protein Crystallography as an example

Protein crystallography in Brazil really took off in the late 1980s and had its origins in São Carlos, where a group of small-molecule crystallographers was already well established. At that time it was necessary to overcome the skepticism of the scientific community who perceived protein crystallography to be an overly complex and sophisticated discipline for the existing infrastructure and knowhow. However, at about the same time, the first steps were also being taken in the construction of a synchrotron light source at Campinas in the state of São Paulo. This proved to be a critical ingredient because the presence of the synchrotron provided the catalysis for growing the PX community, which is now widespread and thriving throughout the country. Nevertheless the building of the first low-energy machine (UVX) also initially required overcoming significant skepticism. A second machine is now close to completion and promises to offer first-rate facilities for frontier research in Latin America. Is the user community prepared?

Speaker: Prof. RIchard Garratt (University of São Paulo)

12:30 Panel Discussion : AfLS2 Workshop 1 : Towards the AfLS: Learning from other LSs, partnering with other LSs

Panel Discussion

Speaker: Dr Prosper NGABONZIZA (Max Planck Institute for Solid State Research)

10:30 → 11:00 Tea and Coffee

11:00 → 13:00 IUCr-UNESCO-LAAAMP OpenLab: Powder diffraction, theory and hands on

11:00 Introduction to powder diffraction geometry and instrumentation

Speaker: Prof. Gilberto Artioli (Università di Padova, Dipartimento di Geoscienze, Padova, Italy)

13:00 → 14:00 Lunch

13:30 → 14:30 Lunch

13:30 → 14:30 Lunch

14:00 → 17:00 IUCr-UNESCO-LAAAMP OpenLab: IUCr Open Lab

14:00 Introduction to Pair Distribution Function Analysis (PDF)

Speaker: Prof. El-Eulmi Bendeif

15:30 Powder neutron diffraction and applications

Speaker: Dr Florence Porcher

14:30 → 17:30 AfLS Workshop: 2 : African Consortia : Towards local and regional infrastructure enhancing LS access

Convener: Lawrence Norris (National Society of Black Physicists)

14:30 Cryo EM as feeder infrastructure in Regional Facilities

Cryo EM as feeder infrastructure in Regional Facilities

Speaker: Prof. Mike Mike Lawrence (walter eliza hall institute of medical research)

15:00 MetalJet Source for High-Throughput Screening in the Home Laboratory

High-end x-ray diffraction techniques such as small molecule crystallography, macromolecular crystallography and non-ambient crystallography rely heavily on the x-ray source brightness for resolution and exposure time. As boundaries of technology are pushed forward samples are becoming smaller, weaker diffracting and less stable which put additional requirements on ever brighter sources. With bright enough compact sources, time resolved studies can be achieved even in the home laboratory. Traditional solid or rotating anode x-ray tubes are typically limited in brightness by when the e-beam power density melts the anode. The liquid-metal-jet technology has overcome this limitation by using an anode that is already in the molten state thus e-beam power loading above several megawatts per mm are now feasible. Over a decade ago the first prototypes of MetalJet x-ray sources were demonstrated. These immediately demonstrated unprecedented brightness in the range of one order of magnitude above current state-of-the art sources [1-3]. Over the last years, the liquid-metal-jet technology has developed from prototypes into fully operational and stable X-ray tubes running in more than 75 labs over the world. X-ray crystallography has been identified as a key application for the x-ray tube technology, since this application benefits greatly from small spot-sizes, high-brightness in combination with a need for stable output. To achieve a single-crystal-diffraction platform addressing the needs of the most demanding crystallographers, multiple users and system manufacturers has since installed the MetalJet x- ray source into their SCD set-ups with successful results [4]. This contribution reviews the evolvement of the MetalJet technology and its applicability for pushing boundaries of SCD supported by recent user data. We also present possibilities to achieve cost effective solutions, attainable for a wider application range. Finally, we discuss details of the technology with a focus on its abilities to free up synchrotron time by efficient home laboratory screening.

Speaker: Emile Espes (N/A)

Slides exc-afls-pres.pdf

15:30 Latest developments in laboratory SAXS/WAXS instruments

Xenocs provides complete solutions for characterizing the nanostructure and morphology of materials. The product portfolio of the company includes innovative high-performance instruments that combine Small and Wide Angle X-ray Scattering techniques (SAXS/WAXS) for soft matter, nanomaterials, or polymers characterization. Founded as a spinoff company from the Institute Laue Langevin, in Grenoble, France, Xenocs supplies its solutions to leading research and development institutions around the world. On January 2017, Xenocs acquired the Danish company SAXSLAB Aps, recognized leader in high end Small Angle X-ray Scattering laboratory equipment, and its subsidiary SAXSLAB US Inc. based in Northampton, MA, USA. In parallel to the advent of dedicated synchrotron radiation sources and beamlines, several breakthroughs have been accomplished for laboratory analytical x-ray instrumentation and in particular for Small Angle X-ray Scattering (SAXS) instrumentation. Breakthroughs include X-ray micro-focus sources with aspheric multilayer coated optics, scatterless collimation [1], sample environment, software and hybrid pixel photon counting detectors as well as instrument design with for example multiple source energy capability [2]. Today, these technologies combine to provide in-laboratory SAXS instruments, with a performance comparable to that previously achieved only at synchrotrons. Flexible instrument designs provide simultaneous measurement of Wide Angle X-ray Scattering (WAXS) signal in various sample forms (including thin film) and experimental conditions. The state-of-the-art performance opens the way for a wide range of applications, including scattering from soft matter. Performance and possibilities will be illustrated through a few application examples such as characterization of highly diluted macromolecules or in-situ dynamic studies of complex soft materials. This presentation will review the latest developments of Xenocs SAXS/WAXS instruments and a special emphasis will be done on how well they complement large research facilities through customer cases. [1] Y.Li et al., J. Appl. Cryst., 2008, 41 [2] S. Koppoju et al., J. Appl. Cryst., 2015, 48

Speaker: Mr Frederic Bossan (Xenocs)

16:00 Development of Compton compact X ray sources

Compact high flux x-ray sources can be obtained thanks to Laser-electron beam Compton scattering [1]. Some Compton x-ray sources and related R&D activities are presently under development. Starting from the Lyncean commercial fully operational small and compact electron ring [2] other projects aiming to reach higher x ray energy, higher flux or higher compactness have been launched worldwide, e.g.: Smartlight [3], STAR [4], ThomX [5] and TTX[6]. Whereas Smartlight, Star and TTX are based on LINAC technologies, ThomX is an electron ring of 50MeV-70MeV (a similar project TTX2 in under design study in China [7]). In this presentation we shall concentrate on two topics. The status and expected performances of the ThomX machine will first be given. Issues and limits of the related laser system will also be discussed. Second, a possible upgrade of the STAR project making use of an optimization of the recently demonstrated burst regime of optical resonators [8] will be described. Optimization of the burst mode will be explained together with an estimate of x ray flux for such LINAC based Compton machine. [1] Federici L, Giordano G, Matone G, et al. Backward Compton scattering of laser light against high-energy electrons: the LADON photon beam at Frascati. Il Nuovo Cimento B 59(1980)247–256 [2] Gradl et al., Scientific Reports 8, 6788 (2018) [3] Luiten, O. J. (2016). KNAW-Agenda Grootschalige Onderzoeksfaciliteiten : Smart*Light: a Dutch table-top synchrotron light source. Amsterdam: Koninklijke Nederlandse Akademie van Wetenschappen (KNAW). [4] A. Bacci et al., in Proceedings, 7th International Particle Accelerator Conference (IPAC 2016): Busan, Korea, May 8-13, 2016 (2016) p. TUPOW004. [5] P. Walter et Al., C.R. Physique [6] Tang C, Huang W, Li R, et al. Tsinghua Thomson scattering X-ray source. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 2009, 608(1) [7] H.S. Xu et al., Phys. Rev. STAB 17(2014) 070101 [8] K. Sakaue et Al., Review of Scientic Instruments 89, 023305 (2018)

Speaker: Dr Kevin Dupraz (CNRS / LAL)

16:30 The Lyncean Compact Light Source, A Stepping Stone of the Path Towards an African Light Source?

We will discuss the contribution of synchrotron radiation facilities to a region's research infrastructure and the challenges in building such a facility, in particular for regions with limited expertise and budget. We will describe how the Lyncean Compact Light Source (CLS) generates synchrotron-like X-ray beams with a much smaller footprint, how the performance compares to both conventional laboratory and synchrotron X-ray sources, and what applications are enabled by the CLS's unique beam properties. Finally, we will explore how the CLS can be a stepping stone towards building a large synchrotron facility by providing valuable expertise in the operation and maintenance of a storage ring, the opportunity to build a local, multi-disciplinary user community, as well as expertise in beamline development and X-ray applications.

Speaker: Dr Jackie Kasahara (Lyncean Technologies, Inc.)

Slides Lyncean_Technologies_Compact_Light_Source-Public.pdf

17:00 Panel Discussion : AfLS2 Workshop 2 : African Consortia: Towards the AfLS : Learning from other LSs, partnering with other LSs

Panel Discussion

Speaker: Lawrence Norris (National Society of Black Physicists)

14:30 → 19:50 PPCCr2 Pre Conference Workshop

Convener: Emmanuel Nji (University of Stockholm, Sweden)

14:30 Practical 2 : Protein Crystallization

Speakers: Emmanuel Nji (University of Stockholm, Sweden) , Dr M Nidi (Unkown)

17:00 Practical 3 : Imaging/harvesting

Speakers: Dr M Nidi (Unkown) , Prof. RIchard Garratt (University of São Paulo)

17:00 → 17:30 Tea and Coffee

17:30 → 19:00 IUCr-UNESCO-LAAAMP OpenLab: IUCr Open Lab

17:30 Introduction to hands on / Presentation of the Bruker D2 diffractomer

Speaker: Dr Damien Cochet

Tuesday, 29 January

08:00 → 10:30 Opening Ceremony

08:00 Crystallography in Ghana

Crystallography in Ghana

Speaker: Prof. Robert Kingsford-Adaboh (University of Ghana)

Slides Crystallography_in_Ghana_-_PCCr2_Talk.ppt

08:30 President of Ghana

08:45 Minister of Environment, Science, Technology and Innovation

09:00 UNESCO

Speaker: Jean Paul Ngome (N/A)

09:10 IUCr Africa Initiative

Speaker: Prof. Claude Lecomte

09:20 African Light Source Project

Speaker: Prof. Simon Connell (University of Johannesburg)

Slides AfLS2_Opening.pdf

10:30 → 13:00 IUCr-UNESCO-LAAAMP OpenLab: IUCr Open Lab

Convener: Dr Damien Cochet

10:30 → 11:00 Tea and Coffee

10:30 → 11:00 Tea and Coffee

10:30 → 13:00 Using the Cambridge Structural Database for Research and Education

Conveners: Dr Amy Sarjeant (CCDC) , Dr Suzanna Ward (CCDC)

11:00 → 13:00 AfLS2: Block 2b

Convener: Kenenth Evans-Lutterodt (Brookhaven National Labs)

11:00 XTech-SD: a unique regional training initiative within the Sèmè City hub in Benin

X-ray experimental and analysis techniques are indispensable tools for addressing major challenges in many fields, including health, energy, agriculture and environment. Hence, building a Light Source Facility somewhere in Africa in the near future is a key priority that is being addressed through the efforts of both the African Light Source Foundation and the Light Source for Africa, the Americas, Asia and the Middle east Project (LAAAMP). Besides these endeavors, a training program dedicated to X-Ray Techniques for Sustainable Development (XTech-SD) is being established within the Sèmè City hub, one of Benin Government’s flagship projects, which aims to create a world-class knowledge and innovation center in Africa. The overall objective of XTech-SD is to endow the local and regional scientific communities with technical skills that will allow them to use X ray techniques as tools for solving specific critical socioeconomic issues. Also, this program is expected to train a breeding-ground of experts that will animate and contribute to the AfLS roadmap. We report the current status of the XTech-SD initiative and discuss various scientific, technical and organizational aspects of the program.

Speaker: Dr Thierry d'Almeida (CEA France)

11:30 Nanostructured Cuprous Oxide Powder via High Energy Milling

The Whole Powder Pattern Modelling technique was employed to investigate the microstructure changes in Cuprous Oxide powders milled in a vibrating cup mill. The effect of milling on the microstructure evolution was investigated using Synchrotron Radiation XRD and standard XRD line profile analysis supported with HRTEM and ESEM techniques. The reduction in the average size of coherently scattering domains - and simultaneous narrowing of the size distribution – occurs in the first minutes. An asymptotic limit of ca. 10 nm is obtained. The reduction in size is obtained at the expenses of introducing a massive quantity of dislocations in the system, reaching a limit of ca. 4×10-16 m-2. A proper nanocrystalline microstructure can be obtained with an effective milling time of ca. 20 min.

Speaker: Dr Dodoo-Arhin David (University of Ghana)

11:45 PZN-4.5PT single crystals and nanoparticles thin Films Characterization using XRD and Synchrotron Light Sources

PZN-PT single crystals showed properties up to 10 times more interesting than those of the ferroelectric perovskite materials currently used. However, the greatest difficulty to use PZN-4.5PT single crystals on electronic devices is to achieve them in thin layers form because of their incongruent melting property. In this work we fabricate with success thin films by dispersing these nanoparticles in a gel. The as fabricated thin films showed colossal dielectric permittivity large than 105. However, we found from SEM images the formation of non-identified hexagonal microcrystals, which could be the origin of such excellent properties. These require intensive investigations to identify such hexagonal components and the phase changes in dielectric-temperature characteristic. Synchrotron light source was used to characterize the influence of manganese doping on the single crystals using XANES spectroscopy at ESRF. Philips X’Pert Pro XRD diffractometer was used to identify the hexagonal microcrystals and the phase changes using temperature chamber coupled to the diffractometer.

Speaker: Prof. Diouma Kobor (University Assane Seck of Ziguinchor)

12:00 Synchrotron science applied to the Earth Sciences

Recent advancements in synchrotron technology have resulted in the advent of an era in which ultra-high brilliance "Fourth Generation" synchrotron light sources promise to contribute significantly to high-level scientific research. These X-rays provide tuneable, high energy, and high brilliance X-rays that can measure sub-ppm elemental concentrations on spatial scales approaching 10 nm. Despite these affordances, synchrotron X-rays are relatively under-utilised by researchers practicing in the broad field of the earth sciences and notably in the field of ore geology research. This presentation serves to introduce the African geological and mineralogical communities to the unique application of synchrotron light to e.g., coordination chemistry in fluids at geologically relevant P-T conditions; fluid inclusion analyses; distribution, crystallographic siting and redox speciation of trace elements within ore mineral parageneses; and characterisation of poorly crystalline and sub-micrometer scale mineral precipitates. An overview of the different, pertinent synchrotron X-ray analytical techniques will be provided and the technological specifications of commonly utilised synchrotron X-ray beam-lines will be explained. A number of case studies will be discussed focusing on the use of synchrotron X-rays to investigate important research questions related to mineralisation of precious metals (gold), base metals (zinc) and bulk commodities (Mn). Finally, the presentation will highlight perceived future directions for the application of synchrotron light to ore-related research. The implications of this review will be discussed in a context of its relevance to African mineralogical and geological research, with special emphasis given to the prospect of the African Light Source (AfLS; a proposed/conceptualised synchrotron facility on the African continent).

Speaker: Dr Bjorn von der Heyden (Stellenbosch University)

12:15 Characterization of HVOF Inconel 625 Coating by X-ray diffraction and Synchrotron XRD

High-velocity oxy-fuel (HVOF) thermal spraying is also a common deposition method used, producing coatings of thickness ranging between 200 to 500 μm on engineering components. Despite the attention received by HVOF over the years, studies have shown that there is less attention given to the development of thick coatings for repair applications, most especially within the aerospace industry. Failure to produce thick coatings using HVOF methods is attributed to the residual stress build-up encountered when coatings are deposited. The residual stress build-up associated with the production of thick coatings is unavoidable [1, 2], and a major concern for the aerospace industry, since the performance and lifespan of coatings is influenced by the presence of residual stresses. In this paper, the investigation of depositing Inconel 625 of different coating thicknesses (250µm, 300µm, 400µm, and 500µm) using high-velocity oxy-fuel (HVOF) technique on 304 stainless steel (SS) substrate was conducted. The coating characterization was studied, to determine the best coating thickness to be applied on 304 SS substrates. The residual stresses of the as-sprayed coating were investigated using the Sin2ψ and Synchrotron X-ray diffraction (SR-XRD). The results indicate that the residual stressed have different nature despite using the same powder as feedstock. In addition, the magnitude of the residual stresses measured by X-rays was different from SR-XRD due to differences in their spatial resolution and gauge volume. Reference: 1. A. M. Venter, O.P. Oladijo, V. Luzin, L.A. Cornish, N. Sacks, Thin Solid Films 549 (2013) 330- 339. 2. O.P. Oladijo, PhD Thesis, University of the Witwatersrand South Africa, 2013.

Speaker: Dr Philip Oluseyi Oladijo (Botswana International University of Science and Technology)

12:30 The impact of CryoEM and the centre for cryoEM at Diamond

CryoEM is now a major driver of structural biology, especially for complex systems. It is possible to obtain structures at better than 2 A resolution in favourable cases, and also possible to obtain 3 A structures of complexes larger than 100 MDa in mass. Beyond this, new methods are emerging which allow lower resolution visualisation of complex structures within living cells. Most structural biology labs now want to use cryoEM, especially alongside X-ray crystallography as one of their main techniques. However the equipment remains very expensive and so the UK decided to establish a central facility at Diamond – eBIC. eBIC has been functional for three years and has grown enormously. eBIC now houses five high-end Krios microscopes, including one dedicated to industry use and run as a partnership with Thermo Fisher. Despite the increase in provision there is still oversubscription for microscope time. eBIC is completely embedded within Diamond and access provided through the normal Diamond peer review route, with most access provided through the Block Allocation Group model, which was originally developed at the ESRF for macromolecular crystallography and is now widely used. The output has been outstanding, as judged by ~70 high quality peer reviewed publications. The presentation will outline the current situation and future potential for cryoEM facilities.

Speaker: Prof. Ralf Flaig (Diamond Light Source)

11:00 → 13:00 PCCr2: Biocrystallography : Block 2a

11:00 Structural biology @Elettra: an integrated approach to DNA replication and repair

Structural biology @Elettra: an integrated approach to DNA replication and repair

Speaker: Silvia Onesti (N/A)

11:20 Virulence factors of Listeria monocytogenes and their host receptor interactions

Virulence factors of Listeria monocytogenes and their host receptor interactions

Speaker: Prof. Wolf-Dieter Schubert (University of Pretoria)

11:40 Structural principles of venom insulins: can these be applied to the development of new therapies for diabetes?

Certain fish-hunting cone snails produce venoms that contain insulins. These venom insulins facilitate the capture of prey by the rapid induction of hypoglycemic shock. We have studied one such insulin, Conus geographus G1 (Con-Ins G1), the smallest known insulin in nature. In particular, Con-Ins G1 lacks the C-terminal segment of the canonical B chain that in human insulin mediates both receptor engagement and hormone storage. Here, we present crystal structures both of the venom insulin itself and of its complex with the primary binding site components of human insulin receptor (the latter being a surrogate of fish insulin receptor). Taken together, these structures suggest principles that may be applicable to the design of novel, ultra-rapid-acting therapeutic insulins.

Speaker: Dr Michael Lawrence (Walter and Eliza Hall Inst of Med Res)

12:00 Crystallization of membrane transport proteins in Lipidic Cubic Mesophase (LCP) aided by an engineered Green Fluorescent Protein Thermal Shift Screen (GFP-TS)

Membrane protein crystals grown by in meso or the lipidic cubic phase (LCP) method generally produce higher resolution structures, as they have a lower solvent content (type I crystals) than those grown by traditional vapour-diffusion crystallization (type II crystals). To grow LCP crystals of membrane proteins with the synthetic lipid monoolein, the purified membrane protein solution is mixed with the molten monoolein in a weight ratio of 2:3. It can be very challenging to grow LCP crystals of membrane proteins, however, and while it is generally thought to be a fairly mild environment, the stabilities of different membrane proteins have not been extensively compared. We engineered a Green Fluorescent Protein Thermal Shift Screen (GFP-TS) and use it to identify specific lipid for the bacteria sodium proton exchanger (NhaA) and also, specific ligand for the plant homologue of the human CMPsialic acid/CMP exchanger (SLC35A1). The former was crystallized and the structure solved by LCP in the presence of its specific lipid while the latter in the presence of its specific ligand at 2.3 and 2.8 Å respectively. No detectable crystal was obtained in the absence of either the lipid or ligand after extensive crystallization trials. The GFP-TS method should prove useful for screening lipid additives and small molecules not only to stabilize membrane proteins for structural determination by X-ray crystallography and single particle Cryo-EM but also to identify drug candidates of these medically relevant membrane proteins.

Speaker: Dr Emmanuel Nji (Centre for Biomembrane Research, Department of Biochemistry and Biophysics, Stockholm)

12:20 Molecular architectures of essential components the pCW3 DNA transfer apparatus

N/A

Speaker: Dr Daouda Traore (Monash University)

12:40 A structural biology approach for the discovery of aldehyde dehydrogenases 1A isozymes specific inhibitors

The more than a century years old NAD(P)H still triggers a wealth of investigations that mainly focus on its role in signalling and aim to develop novel drugs that interfere with specific aspects of such a process in different pathological conditions. However, the cofactor plays a key, essential and long studied role as a redox molecule in central metabolism, a source of robust drug targets for the treatment of several pathologies, ranging from infective diseases to cancer. In this context, NAD(P)H dependent dehydrogenases are amongst the most studied and exploited enzymatic drug targets. Independently on the specific disease, a major issue in targeting NAD(P)H dependent dehydrogenases is represented by the selectivity of drug action. Within this context, we show that potent hit/lead compounds selectively targeting different isozymes of the human aldehyde dehydrogenases 1A sub-family can be identified for the development of novel therapeutic interventions to fight cancer.

Speaker: Prof. Menico Rizzi (Università Piemonte Orientale)

13:00 → 14:00 Lunch

14:00 → 16:00 AfLS2: AfLS2 : Block 3b

Convener: Dr Philip Oluseyi Oladijo (Botswana International University of Science and Technology)

14:00 Palaeontology: Highlights of X-ray computed tomography at the synchrotrons

Fossils remains of animals that existed in periods such as the Permian, Triassic and Jurassic eras have been discovered in Africa. There is also an extensive collection of human ancestral remains from a few million years ago or less that have been found such as Australopithecus Sediba, Turkana Boy (Homo ergaster), Zinjathropus (Parantropus boisei) and Sahelanthropus tchadensis which have added to our understanding of the history of life on earth. The discovery of the earliest hominid remains on our continent has led to the designation of Africa as “the cradle of mankind”. X-ray computed tomography (CT) provides a useful way of studying fossil materials which are rare and sometimes fragile. It allows researchers to observe the internal structures and take measurements that can be used to make useful comparisons and answer questions on subjects such as locomotion and possible diets. There are now many laboratory based CT scanners available from which resolutions in the micrometre and nanometre ranges can be obtained depending on the size of the specimen. However, laboratory based scanners have limitations on the X-ray flux and energy which can be generated. This has led to the use of synchrotron facilities to study some of the fossil remains. We present the highlights of CT scanning of African fossils at synchrotron facilities and the future of 3D computed tomography. We also present an investigation into the nature of some of the high density inclusions which are occasionally observed after a scan of a fossil which can result in a loss of contrast. We have determined the nature of the high density materials as iron and manganese in one such sample using X-ray fluorescence (XRF). Complimentary techniques such as X-ray diffraction (XRD) and Mössbauer spectroscopy have also been used to further characterize these inclusions. This information may be useful when some of the specimens have to be taken to a synchrotron for scanning as is sometimes the case.

Speaker: Dr Kudakwashe Jakata (University of the Witwatersrand)

14:30 Bioscience Highlights from South Africa

Review of Bioscience highlights from Africa and the START programme from a Bioscience perspective

Speaker: Prof. Wolf-Dieter Schubert (University of Pretoria)

15:00 Science communication: from the CERN example to a wider audience

One of the missions of particle physics laboratories is to foster public interest in the discipline, explain to the public the results of the research and create a link between the scientists and the public. CERN has a long-standing tradition in outreach and communication with the public, recently revamped by the use of social media and new initiatives specifically targeting schools. This article will review the various outreach activities from CERN, and add suggestions on how to transfer this knowledge to smaller settings.

Speaker: Prof. mario campanelli (UCL)

Slides

• ASP2018_AGMC-noAn.pdf
• Kate__2018_07_02_Namibia.pdf
• outreach.pdf

15:15 Kinoforms for High Energy Photons

Studying materials with high energy ( > 50 keV ) X-ray photons brings some advantages for materials characterization. For example, the pair distribution function method (PDF) gets better real space resolution with higher energy photons. The ability to focus X-ray beams of high energy photons brings further experimental benefits for materials characterization, including greater flux on small samples, improved signal to background, and also enabling spatial scanning of samples. In this talk, we present our recent results using silicon kinoform lenses to focus X-ray photons with energies as low as 52keV and as high as 107 keV, measured on beamlines 1-ID and 11-ID-C at the Advanced Photon Source. In a number of experiments, we have created micron and sub-micron beams, in some cases as small as 225 nm. Latest improvements in lens fabrication will also be presented. We will also show a numerical comparison between refractive lenses made from Beryllium, Silicon and Aluminum and kinofom lenses made from Silicon and discuss the relative merits for these high photon energies.

Speaker: Kenenth Evans-Lutterodt (Brookhaven National Labs)

15:30 Structural changes of swift heavy ion irradiated spark plasma sintered ZrC/SiC solid solution

High temperature nuclear reactors use TRISO (tristructural isotropic) fuel particles for containment of radioactive fission products. TRISO particles consist of uranium oxide coated uniformly with low density pyrocarbon, high density inner pyrocarbon, silicon carbide (SiC), and dense outer pyrocarbon. In these particles, SiC is the main barrier for containing solid fission products. These particles retain most fission products with the exception of silver, europium at temperatures below 1000 °C. It has been suggested that it would be advantageous to add a thin ZrC layer (in addition to the normal SiC layer) or replace SiC layer with ZrC. This is because ZrC has a high melting temperature of 3540 °C, low neutron capture cross section, corrosion resistance to fission products, relatively low density, excellent thermal stability and high hardness. There are few studies on the irradiation resistance of ZrC and ZrC/SiC that have been reported. This study investigates the effects of swift heavy ions on the structural changes of spark plasma sintered ZrC/SiC solid solutions. The microstructure changes of spark plasma sintered ZrC/SiC solid solution irradiated by swift heavy ions at different fluences from 10 12 to 3×10 14 ion/cm 2 at room temperature were studied using the synchrotron-based X-ray diffraction (XRD) characterisation. The surface morphology of the ZrC/SiC samples was analysed using an ultrahigh resolution field-emission scanning electron microscopy (FE-SEM, Zeiss Ultra Plus). Raman spectroscopy was also used to study changes in vibration modes of the ZrC/SiC structure. The synchrotron-based XRD results showed that as the Xe 26+ ion fluences increased during irradiation, the peaks of the XRD pattern broadened and shifted to the left. This is an indication of crystal structure distortion and strain in the material. The crystallize size and the volume of the lattice changed with change in ion fluences. The changes in the surface morphology with ion fluences were not very significant. The evolution of free carbon was observed to decrease in the samples as the ion fluencies decreased. This means that there was some level of crystallization and structural rearrangement of the material. The detailed discussion of the structural changes of the irradiated ZrC/SiC samples at different ion fluences will be presented in the paper.

Speaker: Dr Saphina Biira (Busitema University Uganda)

15:45 Thermoresponsive behaviour of (NH4)0.5Co1.25(H2O)2[BP2O8].(H2O)0.5 with CZP framework topology

Keywords: borophosphates, high-temperature, dehydration, thermal-induced amorphisation, in- situ synchrotron XRPD Theme: Crystal Engineering and Structural Chemistry Four CZP (chiral zincophosphate) zeolite topology compounds [1] with the general formula MIMII (H2O)2[BP2O8].yH2O (MI = Na, NH4 and MII = Mn, Co, y = 0.5, 1) have been prepared under mild hydrothermal conditions (at 180 °C). Such microporous compounds with aesthetically interesting crystal structures can have interests in fields such as catalysis, storage, separation and ion-exchange. One compound of this family, (NH4)0.5Co1.25(H2O)2[BP2O8].(H2O)0.5, has been studied by variable temperature high resolution powder X-ray diffraction experiments carried out from 298 to 1073 K. Complete Rietveld refinements were achieved by combining stereochemical restraints with the powder diffraction data. At room temperature, this compound crystallizes in the P65 (No. 170) space group with Z = 4 belonging to the hexagonal system. The unit cell parameters obtained were: a = 9.4330(2) Å, c = 15.5203(2) Å, V = 1196.01(5) Å 3 . This reciprocal space analysis also revealed the presence of positional disorder via large refined MSDs. The crystal structure consists of a helical anionic framework, ∞[BP2O8] 3- , composed of corner sharing BO4 and PO4 tetrahedra. Water and ammonia molecules are found within the helical channels running along the [001] direction. This compound undergoes a series of dehydration, de-ammoniation (analysis augmented by thermogravimetric experiments and Fourier analysis) and finally long range structural decomposition into an amorphous phase. Total scattering analysis [2] was applied for the first time coupled to the above conventional structural refinement approach to map the identified positional disorder into real space, and to further unravel the gaseous dissociation and subsequent decomposition pathway of the rigid host structure.

Speaker: Dr Mashikoane Mogodi (European Synchrotron Radiation Facility (ESRF))

14:00 → 16:00 IUCr-UNESCO-LAAAMP OpenLab: IUCr Open Lab

14:00 → 16:00 PCCr2: Molecular Crystals : Block 3a

14:00 X-ray diffraction using the Synchrotron light for molecular materials

X-ray scattering is well known as a powerful and relevant technique to probe the structural properties of matter. While X-ray diffraction techniques are widely used in laboratories, the specifics of the synchrotron light make it a valuable tool for the most difficult cases. For examples, the high brightness of the source allows the study of very small single crystals or/and with low diffracting power. Parralelism of the beam gives access to the ultimate resolution in powder diagrams. The tunability of the wavelength allows to change the contrast between adjacent elements in the periodic table (resonant diffraction). The pulsed nature of the synchrotron light benefits structural dynamics studies down to the ps time scale. Furthermore, new diffraction techniques using the coherent property of the beam are emerging tools to probe the structural strain and stress at the nanoscale. The CRISTAL beamline at synchrotron SOLEIL is a dedicated beamline to X-ray diffraction [1]. It offers its users a wide range of diffraction techniques for probing the structural properties of matter at different spatial and temporal scales, possibly in non-ambient conditions. In particular, molecular materials are extensively studied using the different techniques available at the beamline, by a very wide diversity of scientific communities, to answer all kinds of questions concerning the analysis of the structural properties of this kind materials. Among the accessible techniques, high angular and/or spatial resolutions (ab initio powder structure, electronic densities, incommensurate crystals, quasi-crystals), determination of the pair distribution function, anomalous diffraction, grazing incidence diffraction are available in non-ambient conditions, thanks to the development of various (unique) sample environments, giving access, for example, to the structural contributions during phase transitions. Coherent diffraction imaging techniques (Bragg coherent diffraction, ptychography) are also proposed, to map the deformations, stress states of micro/nano objects. Structural dynamics can also be tackled over a very large time scale: the temporal resolution extending from the millisecond to the sub-picosecond. In situ measurements, operando (e.g. battery), pump-probe experiments (e.g. photo-induced excitations) are among the techniques used to probe the dynamical aspects of the structural properties. Therefore, in this talk, several examples illustrating the benefit of the synchrotron light for the structural characterization of molecular materials will be addressed, using different techniques such as high resolution powder diffraction, pair distribution function analysis, resonnant diffraction, diffraction under extreme conditions, coherent diffraction or time-resolved diffraction.

Speaker: Dr Pierre Fertey (SOLEIL)

14:30 Structural study of functional nanomaterials by combining in situ X-ray total scattering and NMR spectroscopy

The confined functional molecular nanomaterials have attracted considerable interest owing to their potential applications in various domains: catalysis, optics, medicine [1-3]. It is therefore essential to study the structural organization of such nanomaterials. We will show in this contribution that detailed structural information can be obtained by using an appropriate multiscale approach combining various experimental techniques such as X-ray total scattering coupled to in situ atomic Pair Distribution Function (PDF) and solid-state NMR spectroscopy. This multiscale approach does provide more extensive and accurate structural information [4-5]. We will also discuss the effect of size reduction on the interesting physical properties of these functional nanomaterials from a new method we developed in our laboratory for analysing the PDF data. This method allows extracting and analysing the contributions of different species.

Speaker: Bendeif EL-Eulmi (Université de Lorraine)

15:00 Experimental charge and spin densities studies on perovskite of YTiO 3 through Joint refinement of X-ray and polarized neutron diffraction data

The study and the understanding of both physical and chemical properties of inorganic materials remain a perpetual challenge. In the present work, the modelling of charge densities of both paramagnetic and ferromagnetic perovskite structure of YTiO 3 is undertaken. The structural analysis of this inorganic compound in these two magnetic phases showed that the shape of Ti octahedron is irregular expressing the interactions between electron of Ti atom and O atoms of its environment. The charge density around Ti atom changes significantly between paramagnetic and ferromagnetic phases. The spin-split multipolar model is used in the frame of a joint refinement of X-ray (XRD) and polarization neutron (PND) diffraction data [1] in ferromagnetic phase. The experimental distributions of alpha and beta spin electrons is obtained and their representation agrees with the orbital ordering suggested by previous work of Ito et al. [2] and Hichikawa et al. [3, 4] from X-ray magnetic diffraction (XMD) and PND respectively. Its ferromagnetic order is due to the presence of an unpaired electron localized on Ti atom. The spin density distribution shows the shape of t 2g orbital for the unpaired electron. Furthermore, the provided modelling of charge density shows a charge depletion around Ti atom towards the O atoms described by e g orbitals, meanwhile an accumulation of the density in bisecting directions expresses the t 2g orbitals. Theoretical calculations based on density functional theory (DFT) methods were also carried out and a comparison with these results will be done. [1] Deutsch M. et al., IUCrJ , 1,194—199, 2014. [2] Ito M. et al., Journal of Physics and Chemistry of Solids, 65, 1993—1997, 2004. [3] Ichikawa H. et al., Physica B, 281, 482—484, 2000. [4] Kibalin I. A. et al., Phys. Rev. B 96, 054426, 2017.

Speaker: Ariste Bolivard Voufack (Université de Lorraine, Vandœuvre-lès-Nancy, France)

15:15 Atoms in Motion: Creating and Characterizing Dynamic Crystalline Materials

Atoms in Motion: Creating and Characterizing Dynamic Crystalline Materials

Speaker: Dr Jason Benedict (University of Buffalo)

15:45 The role of X-ray analysis of magic balls for fluoride removal

The role of X-ray analysis of magic balls for fluoride removal”

Speaker: Dr Ebenezer Annan (Department of Materials Science and Engineering, University of Ghana)

14:00 → 16:00 Using the Cambridge Structural Database for Research and Education

Conveners: Dr Amy Sarjeant (CCDC) , Dr Suzanna Ward (CCDC)

16:00 → 16:30 Tea and Coffee

16:30 → 18:00 AfLS2 Poster Session: Block 4b

16:30 Influence of temporal pulse manipulation on quality of nonlinear imaging

The in-depth study of the basic units of life requires the ability to probe deeper into cells and tissues in order to fully comprehend their functions. In recent years, multiple linear optical imaging techniques (Confocal, STED, Single Molecule Localized Microscopy etc.) have been developed in a number of different laboratories, all aimed at probing deeper into biological tissue and enhancing image quality and resolution. Many of these advantages obtained with these advanced linear imaging modalities are inherent in multiphoton imaging techniques (SHG, two-photon fluorescence, THG, CARS). These nonlinear optical microscopy (NLOM) techniques have the added advantage of intrinsic 3D imaging with submicron spatial resolution, decreased photodamage to tissue, increased depth of penetration as well as the ability to perform label-free imaging. Where linear imaging techniques focus on image enhancement through the manipulation of the spatial properties of the source, NLOM techniques depend nonlinearly on the intensity. Hence, we investigate the temporal shaping, compression and modulation of broad bandwidth laser pulses to manage the intensity of the pulses. In this presentation, we look at how the manipulation of the temporal properties of the excitation source contributes to image enhancement. The processes of supercontinuum generation from a highly nonlinear all normal dispersion fiber, and temporal phase manipulation techniques together with some imaging results, will be discussed.

Speaker: Mr George Okyere Dwapanyin (Stellenbosch University)

16:35 A Widely Tunable 10-μm QCL Locked to a Metrological Mid-IR Reference for Precision Molecular Spectroscopy

The quantum cascade lasers (QCL) are popular sources for spectroscopy in the field of mid-infrared because of the wide range of wavelengths they can cover (3 μm <λ< 24 μm). Several examples of spectroscopic measurements with spectrometers based on QCL, have been demonstrated [2]. We are currently developing a laser spectrometer based on a QCL which emits around 10 μm. The selection of this wavelength for the QCL source is to compare it to our existing ultra-stable CO2 lasers. We characterized a free-running continuous wave near-room-temperature distributed feedback 10.3 μm QCL. This gave a remarkable result on the frequency noise which is an order of magnitude smaller compared to what was published on the characterization of these types of lasers sources. A full width at half maximum (FWHM) equal to 60 kHz of the beat signal between the free-running QCL and a 1-kHz narrow CO2 laser was observed after 1 ms of integration time. Narrowing of the QCL line width has been made by taking a phase-locked QCL on the CO2 laser which is itself stabilized on a saturated absorption transition of the OsO4 molecule. The beat spectrum between phase-locked QCL and CO2 laser recorded with a radio-frequency (RF) spectrum analyzer allowed us to estimate that more of 99% of the beat signal RF power is concentrated in the carried. This allows to conclude that the QCL was copied almost exactly the spectral characteristics of our ultra-stable CO2 laser (10-Hz line width, accuracy of a few tens of hertz). These results in a record QCL line width of the order of 10 Hz, 3 to 4 orders of magnitude lower than a free-running QCL, and a relative stability at 1 s of about 1 Hz. The phase-locked QCL was then used to measure the spectra of ammonia (NH3) and methyltrioxorhenium (MTO) to demonstrate its potential for two main projects of our group: the determination of the Boltzmann constant, kB, by Doppler spectroscopy of ammonia [3] and the first observation of parity violation by Ramsey interferometry of a beam of chiral molecules [4]. References [1] Kosterev et al.. Applied Physics B, 90(2), 165-176 (2008) [2] Wysocki et al. Applied Physics B, 92(3), 305-311 (2008) [3] C. Lemarchand et al. Metrologia 50 623 (2013) [4] S. K. Tokunaga et al. Molecular Physics 111, Issue 14-15, 2363–2373 (2013)

Speaker: Dr Papa Lat Tabara SOW (Université Alioune DIOP de Bambey)

16:40 Development of a pelvic prosthesis phantom using 3D printing technology for the radiotherapy dosimetry of cancer patients with hip Ti prostheses

Radiotherapy is a well-established treatment modality for pelvic lesions. Hip replacement is a surgical procedure in which the hip joint is replaced by a prosthetic implant. During irradiation of malignancies in the hip or pelvic region with external megavoltage beams, the presence of metallic prostheses complicates dosimetry and treatment delivery due to the dose perturbation effect of high-Z materials in radiation fields. This work describes a novel pelvic prosthesis phantom that was developed using 3D printing technology for studies involving the dosimetry of patients with hip Ti prostheses. The phantom is made out of water-equivalent Nylon-12 layers and is equipped with unilateral hip Ti prosthesis and the bony structures of the pelvis and lower abdomen. Dose perturbations caused by the Ti implant were studied using Gafchromic film measurements in 10 × 10 cm2 15 MeV electron and 10 MV photon beams. At the interface between tissue and metal on the beam entry side of the prosthesis, dose enhancements of about 10% and 25% were recorded for the 15 MeV and 10 MV beams, respectively. On the beam exit side of the prosthesis, the 10 MV photon beam was attenuated by 17% which would lead to a dose reduction at the target. A dosimetric error of 1025% caused by prostheses could influence treatment outcome. This study shows that using 3D printing technology, very complex phantoms can be developed for the radiotherapy dosimetry of patients with metallic implants. The novelty of the presented phantom for dose perturbation studies is that it reflects clinical irradiation setups better than using simplified phantom geometries which may differ considerably from real patient cases.

Speaker: Dr Nicholas Ade (University of the Free State, Bloemfontein, SA)

16:45 In Situ Characterization Tools for Quantum Materials

In situ characterization of quantum materials, in particular topological insulator nanomaterials using several, and complementary surface analysis techniques enables to investigate topological surface states without exposing the samples to ambient conditions. Adsorbants from exposure to air and other ex situ contaminations result in notable changes in the bulk and surface state properties of topological insulators. Here, I will describe our recent developments in the in situ characterization of topological insulator nanomaterials. Spectroscopy techniques are some of the prominent synchrotron radiation based characterization tools, in particular, the X-ray photoemission spectroscopy (XPS) and angle resolved photoemission spectroscopy (ARPES). These techniques allow detailed study of the band structure and determination of elemental composition, chemical state and physical properties of different materials. I will show one of our electronic structure measurements on strontium ruthenate materials performed at Soleil synchrotron facility using ARPES. Next, I will discuss our XPS and ARPES data on intrinsic Bi2Te3 topological insulator thin films. Extensive studies on individual samples are made possible by connecting the deposition chamber to a large number of surface analysis tools and by using a vacuum suitcase technology that allows samples transfer in ultra-high vacuum conditions for further in-situ analysis at different locations like synchrotron radiation facilities.

Speaker: Dr Prosper Ngabonziza (Max Planck Institute for Solid State Research)

16:50 Magnetic properties of the layered structure Pr3Os4Al12 compound

We have investigated the physical and magnetic properties of the hexagonal Kagome lattice structure compound Pr3Os4Al12 which crystallizes in the hexagonal Gd3Ru4Al12-type structure with space group P63/mmc (No. 194). The compound shows a long-range magnetic ordering of the Pr3+ moment at TC = 37 K as indicated by the temperature dependences of magnetic susceptibility, specificc heat and electrical resistivity. The magnetic ordering is associated with the frustration of the magnetic spins which are located on a triangular Kagome lattice. The electrical resistivity shows a spin-gap behavior below TC.

Speaker: Mr Michael Ogunbunmi (University of Johannesburg)

Slides Ogunbunmi_AfLS2_Ghana_presentation.pdf

17:00 Luminescent materials for enhanced silicon solar cell performance

Lanthanide-based luminescent nano-materials have been extensively investigated due to their contribution to a different range of applications. The use of lanthanide ions for enhancing the solar cell efficiency has recently been reported. Silicon based solar cells show a poor response to UV–blue range of the solar spectrum. This limits the crystalline silicon (c-Si) solar cell efficiency to only 30%, according to detailed balance model developed by Shockley-Queisser. The thermalization of the charge carriers is one of the major loss mechanisms, which could be overcome by deposit a down-converting layer on top of the c-Si solar cell. This phenomenon has recently been reported in Pr3+—Yb3+ couple doped materials. Unfortunately, the weak absorption cross-section of the 4f-4f transition of Pr3+ ion preventing absorption of the larger part of the solar spectrum. For efficient down-conversion it is crucial that the major part of the high energy region of the solar spectrum is converted into two near-infrared photons. Therefore, a third sensitizer that can absorb efficiently all light in the UV-blue part of the solar spectrum and transfers the energy to the down-conversion couple, e.g. 3Pj levels of Pr3+ is required. Recent theory has predicted that by applying such down-conversion layer on top of the c-Si solar cell, the Shockley-Queisser limit could be raised up to 40%. This study reports on the application of rare-earth-doped inorganic materials for achieving external quantum efficiencies greater than unity and enhancing the conversion efficiency of silicon solar cells by using the down-conversion mechanism.

Speaker: Dr Mubarak Yagoub (University of the Free State)

17:15 Induced defect levels of P and Al vacancy-complexes in 4H-SiC: A hybrid functional study

The electronic behaviour of high-dose phosphorus implanted in 4H-SiC is mainly desirable to obtained lower sheet resistance of 4H-SiC. Al doping on the other hand acts as an acceptor, improves the dielectric properties of 4H-SiC and has very low diffusivity in SiC. Using a hybrid density functional theory, we investigated the properties of Al and P defect-complexes in 4H-SiC a wide band-gap semiconductor that is promising for applications in high-frequency and high-temperature electronic device. We show that vacancy-complexes formed by P_Si and Al_Si are more energetically stable than those formed by P_C and Al_C. The defects with silicon vacancy are predicted to experience more lattice distortion compared to those formed with carbon vacancy. While vacancy-complexes formed with P_Si or P_C and V_C induced double donor levels, vacancy-complex formed with substitution of P and V_Si induced negative-U charge state ordering. The Al with V_C related vacancy-complexes induced deep single donor and acceptor levels, and Al with V_Si induced only acceptor and negative-U ordering.

Speaker: Dr Emmanuel Igumbor (University of Pretoria)

17:25 The Study of the Residual stresses and Wear performance of WC-Co thin film deposition by Magnetron Sputtering

Control and manipulation of residual stresses in thin films is key in attaining coatings with high mechanical and tribo-logical performance. This work, therefore, focused on investigating residual stresses generated in WC-Co thin film coatings, deposited on mild steel substrates by magnetic sputtering. The effect of deposition parameters on the generation of these stresses was analyzed on the thin film coating by sin 2ψ X-ray diffraction. The X-ray spectra of the surface revealed an amorphous phase of the thin film, as a result, the measured stresses were of the substrate surface. Compressive stresses were identified within all samples studied. These compressive stresses are mainly attributed to the atomic shot peening of the surface during deposition, which was observed to be greatly influenced by sputtering parameters. Investigation was further extended to study the wear performance of the coating which was remarkable compared to the as-received substrate.

Speaker: Mr L.L. Collieus (Botswana International University of Science and Technology)

17:30 Influence of hydrogenation on residual stresses in oxygen-implanted Ti-6Al-4V alloy

The influence of hydrogenation on residual stresses in oxygen-implanted Ti-6Al-4V alloy is reported. Prior to hydrogenation, oxygen ions were implanted in Ti-6Al-4V samples at fluence 3x1017 ions/cm2 with energies 50 keV at room temperature and 5500C, 100 keV and 150 keV at 5500C. Hydrogenation was carried out on all samples at 5500C for two hours. Residual stresses were analysed by X-ray diffraction using the sin2 in conjunction with LEPTOS v6 data reduction. Our results show stress relaxation in samples implanted with 50 keV and 100 keV with respect to unimplanted sample. However, samples implanted with 150 keV show tensile stress state. Subsequent to hydrogenation, a change in stress for samples implanted with 50 keV and 100 keV is observed whereas stress in samples implanted with 150 keV becomes more tensile.

Speaker: Dr Schadrack Nsengiyumva (Rhodes University)

17:35 Impact and solutions for electrical pollution and harmonics in Linac Accelerators used as injector in Synchrotrones

This work will show some electrical pollution and problems (ineternal and external), met on tunisian Facility , equiped with a LINAC type of Electron beam accelerators (Power:5Kw; Energy:10 MeV) used in many installation as an injector in synchrotrones, and we will discuss some solutions for this electrical problems. We will present some damages that can arised on systems of this type of facility, due to electrical pollution. With an accurate study, real measurenments (analyzer three-phase networks) and computer simulations we will show the existence of significant levels of electrical harmonics, and finally we will discuss possible solutions : passive filtering or active filtering.

Speaker: Mr Mohamed Hedi TRABELSI (CNSTN)

17:40 Optical properties of PZN-4.5PT thin film deposited on silicon nanowires for photovoltaic application

Perovskite solar cells have become a very hot research topic in photovoltaics community. Since the initial reports on solid state perovskite solar cells with efficiency of 10 % in 2012 [1,2], there has been a rapid increase in the number of publications in this area as well as rapid increase in the reported efficiencies. Certified record efficiency according to NREL now exceeds 22 %. Despite this breakthrough, hybrid lead-halide perovskites are known to degrade due to moisture and heat, upon prolonged exposure to light and are prone to ion or halide vacancy migration, leading to unstable operation of photovoltaic devices. To overcome such difficulties, we oriented our research to inorganic PZN-PT perovskite materials with excellent and stable properties compared to the organic-perovskite ones. However, despite their excellent properties, one of the greatest difficulties to integrate widely such materials in electronic devices is to achieve them in thin films form because of their incongruent melting property. Our study focuses to integrate PZN-4.5PT as nanoparticles thin film on Silicon substrate and to investigate their structural, optical properties for photovoltaic application. PZN-4.5PT single crystals prepared using the conventional high-temperature flux method were grounded in an agate mortar to obtain a very fine powder. This nanoparticles powder is then dispersed in a gel. After stirring for one hour in a magnetic mixer at low speed, we get a gelatinous solution containing PZN-4.5PT nanoparticles. A thin film is then deposit by spin coating on p-type silicon nanowires fabricated by Ag assisted. After deposition, SEM, AFM and Micro Xray Fluorescence for thin film surface characterization were performed. Keywords: Perovskite, nanoparticles, thin layer

Speaker: Mr Rémi NDIOUKANE (Laboratoire de Chimie et de Physique des Matériaux (LCPM), Assane Seck University of Ziguinchor - Senengal)

17:45 The Lyncean Compact Light Source, A Multi-Discipline Source for the Modern X-ray Facility

The Lyncean Compact Light Source (CLS) is a “table-top” synchrotron that provides many of the beam qualities found at a large government operated synchrotron, such as high flux, quasi-monochromatic and continuously energy tunable. These beam qualities enable a variety of synchrotron quality measurements to be performed such as imaging/CT, diffraction, scattering and spectroscopy, making the CLS an ideal cornerstone for a university or research institute based, multi-disciplined X-ray facility. The technology behind the CLS will be discussed, as well as applications being performed at the Biomedical Engineering Dept. of the Technical University of Munich.

Speaker: Dr Jack Kasahara (Lyncean Technologies, Inc.)

16:30 → 18:00 IUCr-UNESCO-LAAAMP OpenLab

16:30 → 18:00 PCCr2

16:30 Synthesis, Characterization and Environmental Application of Ag-Ag 3 PO 4 Photocatalyst

The accidental release of crude oil and water-soluble dyes into our marine environment is a major concern of the environmental protection agency of most countries worldwide. Different materials are therefore being developed and investigated for their potential application in remediating these pollutants. Semiconductor based photocatalysts have been examined for their potential in solving many environmental and energy problems. Developing highly efficient visible light active photocatalyst which can be used in environmental remediation has therefore become the focus of most researchers. A highly efficient Ag-Ag 3 PO 4 photocatalyst was synthesized by a modified precipitation method. The as-synthesized Ag-Ag 3 PO 4 was characterized with X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS). The Ag-Ag 3 PO 4 photocatalyst showed an increase of over 300 % in rate of photocatalytic degradation of rhodamine blue dye when compared to Ag 3 PO 4 under visible light illumination. Heat treatment of the as synthesized Ag-Ag 3 PO 4 almost doubled its pseudo first order rate constant for the degradation of rhodamine blue dye. The synthesized photocatalyst was stable after cycles of photocatalytic degradation of rhodamine blue dye. The potential application of the Ag-Ag 3 PO 4 in oil spill remediation was examined through photocatalytic degradation of asphaltene, aromatic and paraffin components in crude oil. UV-vis, FTIR and GC-MS analysis of the oil components after visible light irradiation showed excellent degradation with the formation of intermediate photoproducts. The photocatalytic activity enhancement of the Ag-Ag 3 PO 4 can be attributed to the good electron trapping role of Ag nanoparticles deposited on the surface of the Ag 3 PO 4 . Th results from the study showed the potential application of Ag-Ag 3 PO 4 photocatalyst in environmental remediation.

Speaker: Emmanuel Nyankson (Department of Materials Science and Metallurgy, University of Cambridge, UK)

16:45 Crystal, electronic structure, optical and electrical studies of new 2D hybrid perovskite promising for photovoltaic applications

Crystal, electronic structure, optical and electrical studies of new 2D hybrid perovskite promising for photovoltaic applications

Speaker: Dr K. Abdel-Aal Seham (Cairo University)

17:00 Goethite functionalised cyclodextrin nanosponge for the removal of organic, inorganic and microbial contaminants from drinking water

More people die globally from consuming polluted water than are killed by all forms of violence including wars [1,2]. In Cameroon, water crisis has driven the population to consuming water from sources that have a high-risk potential for infection [3], resulting to the insurgence of cholera outbreaks (657 deaths) [4], and increased occurrence of typhoid and diarrhoea. This paper delineates the synthesis and characterisation of goethite functionalised cyclodextrin nanosponge through ultrasound-assisted polycondensation polymerisation and its application for removal of different classes of pollutants. The as-prepared nanosponges were characterised by x-ray diffraction, transmission electron microscopy, scanning electron microscopy, Fourier transform infrared, and thermogravimetric analysis. From the adsorption tests, we observe a 99.98 % methylene blue (MB) adsorption using 0.1 g of adsorbent and 20 ppm of MB solution. At a nickel(II) and fluoride ion concentration of 50 ppm, a maximum equilibrium adsorption of 97.28 % and 71.33 % was recorded respectively after 10 mins. Studies on E Coli removal showed a removal of 83.75 %. Column adsorption for MB and nickel (II) was carried out using 20 ppm of MB solution, 50 ppm nickel (II), 1 g of adsorbent at a flow rate of 5 ml/min. After five hours for both cases, the removal of these species was still in the 99.93 -99.96 % range. This result demonstrated the affinity of the as- prepared nanosponges to bind and remove effectively different classes of pollutants from water and its potential for point-of-use water purification systems.

Speaker: Dr Nangah Che Randy (University of Yaounde, Cameroon)

17:15 Cocrystals and Metal Complexes: Synthesis, Structural Elucidation and Applications

Cocrystals and Metal Complexes: Synthesis, Structural Elucidation and Applications

Speaker: Dr Olufunso Abosede (Federal University Otuoke, Nigeria)

17:30 Synthesis, characterization and thermoelectric properties of polymer blend Bi22.5Sb7.5Te70 composite

Synthesis, characterization and thermoelectric properties of polymer blend Bi22.5Sb7.5Te70 composite

Speaker: Dr N Demoze (Unkown)

17:45 How Crystallography can Influence the Sustainability of Cement-based products

How Crystallography can Influence the Sustainability of Cement-based products

Speaker: Dr M Bediako (Unknown)

16:30 → 18:00 Using the Cambridge Structural Database for Research and Education

Wednesday, 30 January

09:00 → 10:00 Dummy

09:00 → 12:30 IUCr-UNESCO-LAAAMP OpenLab: IUCr Open Lab

Convener: Dr Damien Cochet

09:00 → 10:00 Joint PCCr2 + AfLS2 Plenary

09:00 Structure-guided Fragment-based Drug Discovery for Cancer and Tuberculosis: Fighting the Emergence of Resistance

Knowledge derived from genome sequences of humans and pathogens has the potential to accelerate diagnosis, prognosis and cure of disease. We are moving quickly into an era of precision medicine, not only in familial diseases where a mutation in a human gene is important, but also for understanding somatic mutations in cancer. Equally important, the genome sequences of pathogens, for example in tuberculosis or leprosy, can give clues about the choice of existing drugs, repurposing of others, and the design of new ones to combat the increasing occurrence of drug resistance. High-throughput X-ray crystallography using synchrotron sources plays a major role in assessing the druggability of candidate targets identified from the genome sequences. One approach is to exploit state-of-the-art methods to bring new drugs for different targets to the market, but this will be difficult to finance if patient populations are small. Structure-guided fragment-based screening techniques have proved effective in lead discovery not only for classical enzyme targets but also for less “druggable” targets such as protein-protein interfaces. Initial screening involves small fragments with very low, often millimolar affinities, and biophysical methods including X-ray crystallography are used to explore chemical space of potential ligands. The approach involves a fast initial screening of a library of around 1000 compounds, followed by a validation step involving more rigorous use of related methods to define three-dimensional structure, kinetics and thermodynamics of fragment binding. The use of high throughput approaches, with X-ray synchrotron sources playing a major role, does not end there, as it becomes a rapid technique to guide the elaboration of the fragments into larger molecular weight lead compounds. I will discuss progress in using these approaches for targets in cancer and in mycobacteria tuberculosis, abscessus and leprae infections, focusing on the applications of X-ray crystallography. I will include discussion of collaborations with the Institute of Infectious Disease & Molecular Medicine in Cape Town, South Africa. I will also review our computational approaches using both statistical potentials (SDM) and machine learning methods (mCSM) for understanding mechanisms of drug resistance. These are dependent X-ray crystallographic and comparative modeling to define structures. We have demonstrated that resistance does not only arise from direct interference of the resistance mutation to drug binding but can also result allosteric mechanisms, often modifying target interactions with other proteins. This has led to new ideas about repurposing and redesigning drugs.

Speaker: Prof. Tom Blundell (Cambridge University)

10:00 → 10:30 Tea and Coffee

10:00 → 10:30 Tea and Coffee

10:30 → 12:30 AfLS2: Block 6b

Convener: Lawrence Norris (National Society of Black Physicists)

10:30 IAEA support to utilization of large scale facilities by developing countries.

IAEA supports a variety of activities concerning large scale facilities. With respect to neutrons, our activities include technical meetings and coordinated research projects on topics such as neutron detection, and modern cold moderators for research reactors and accelerator-based neutron sources. We also support via national Technical Cooperation projects the development of neutron scattering instrumentation at research reactors. IAEA also supports access to, and training in, synchrotron-based methods: we have sponsored projects in support of SESAME in Jordan since its inception, providing training for staff engineers and scientists and future users of synchrotron light, supplying experts during design and commissioning of the ring, and purchasing hardware, such as radiation protection and monitoring equipment. We also run, in partnership with Elettra, the XRF beamline in Trieste, Italy for which we provide some support for access to people from developing countries. This beamline hosts an Ultra High Vacuum chamber, whose core instrument is a motorized 7-axis manipulator. This enables the use of different excitation/detection geometries, integrating and implementing in one facility different X-ray spectrometry techniques with complementary analytical performance, such as XRF and XANES in conventional, grazing incidence or exit incidence geometries as well as total reflection XRF and X-ray reflectometry (XRR). At our laboratories in Seibersdorf, Austria we have a duplicate of this: the “mirror chamber”. Training on its operation can take place offline in Austria before experiments are conducted at Elettra. Finally, we provide travel support via cooperation agreements to a small number of meetings that cover topics in this area.

Speaker: Dr Ian Swainson (IAEA)

Slides Swainson-IAEA-AfLS2_presentation.pdf

11:00 START - Synchrotron Techniques for African Science and Technology

START - Synchrotron Techniques for African Science and Technology, is Research Councils United Kingdom (RCUK) funded research consortium under its Global Change Research Fund (GCRF) programme, primarily to facilitate access and collaboration around the use of Synchrotron Techniques. Towards this end, the consortium is organised two distinct thematic lines, that address their respective needs and modalities of accessing synchrotron based techniques. The first theme focussing on Energy materials whilst the second focusses on Structural biology Overall the consortium formally comprises 17 institutions from 5 countries. Background information around the formation of START will be presented as well as brief summaries of some of the current and proposed research by the members of the consortium.

Speaker: Dr Mkwizu Tumaini (University of the Witwatersrand)

11:15 Irradiation effects of swift heavy ions on palladium films deposited on 6H-SiC substrate

The irradiation effect of swift heavy ions on palladium (Pd) films deposited on 6H-SiC was investigated. The samples were irradiated by Xe²⁶⁺ ions with the energy of 167 MeV at fluences of 1 × 10¹³ cm^-2 and 3 × 10¹⁴ cm^-2 at room temperature. Phase identification, residual stress and surface morphology were investigated with X-ray diffraction (XRD), synchrotron diffraction and scanning electron microscopy (SEM). The results showed that the as-deposited sample was composed of Pd and SiC with no evidence of a reaction between Pd and SiC. No reaction was observed for the lower irradiation fluence, only an increase in the Pd peak intensities was observed indicating improvement in the crystallinity of the material. A reaction between Pd and SiC forming PdSi and Pd2Si was observed after irradiation at a fluence of 3 × 10¹⁴ cm^-2. The stress measurements indicated that the films were having tensile and biaxial stress not exceeding 200 MPa. A decrease in stress values was observed with an increase in irradiation fluence. The surface morphology of the as-deposited was flat and composed of small granules. There was an increase in granule sizes due to irradiation at 1×10¹³ cm^-2. Irradiating at 3×10¹⁴ cm^-2 caused grain agglomeration and clustering.

Speaker: Dr Thabsile Thabethe (University of Pretoria)

11:30 Laser Sources and their Applications - An Overview

Laser sources have undergone a lot of innovation covering almost all the electromagnetic spectrum. The use of lasers in Agriculture, industry, medicine, material science, molecular biology, holography and energy turns to put a better price on investing into such technology. This paper attempts to introduce photonics as a main tool in Laser applications and the fabrication of free electron laser radiation from Synchrotron source. An overview and potential use of lasers in solving problems in developing countries will be appraised.

Speaker: Prof. Paul Kingsley Buah-Bassuah (Laser and Fibre Optics Centre (LAFOC) Department of Physics University of Cape Coast, Ghana)

11:45 Understanding Complex Metal Hydrides via Synchrotron X-ray Studies

Our research uses several specialized synchrotron X-ray techniques to elucidate the interactions between transition metal salts additives and hydride host structures. The presentation will describe those techniques and their use in describing the physical and chemical processes occurring between the hydrides and catalysts.

Speaker: Prof. Tabbetha Dobbins (Rowan University)

Slides AfLS2_PCCr2_Jan_30_2019.ppt

12:00 Model membrane systems to elucidate cell-membrane processes: from signalling proteins to extracellular vesicles interaction.

Cell signalling, strongly involves plasma cell membranes, is at the basis of any cell communication process: errors in signalling interactions cause the development of diseases. The number of complex and dynamical interactions between the molecules involved is huge. Therefore model systems are required to reduce such complexity. In order to mimic lipid and protein organization of cellular membranes, we have developed artificial lipid bilayers that simulate the organization of lipid rafts, functional microdomains that act as signalling platforms. These systems are either planar, supported lipid bilayers, or lipid vesicles. We use here atomic force microscopy (AFM), a powerful tool to study the morphology of macromolecular assembling and molecular interactions in physiological environment, complemented with x-ray and neutron scattering techniques (SAXS, SANS) and infrared spectroscopy, to study the interaction of artificial lipid membranes with alpha synuclein aggregates and extracellular vesicles (EVs) produced in disease conditions. Alpha synuclein is the main protein of Parkinson’s disease (PD). The key hallmark of the pathology is the aberrant misfolding and aggregation of this presynaptic protein, which culminates in the formation of amyloid fibrils. We demonstrated the ability of iron to induce aggregation of the protein and a functional change of its binding to the membrane that might be associated with the disease. Then, we studied the interaction of EVs extracted from healthy and diseased cell lines, with model membranes systems. EVs are nanometer-sized cell-derived vesicles ensuring transport of molecules between cells and throughout the body, optimal candidates as therapeutic agents in immune therapy, vaccination, regenerative medicine, and drug delivery. The characterization of biophysical and biochemical properties of EVs and of their interaction with the membrane of recipient cells is fundamental to assess their role. AFM and scattering measurements indicate a strong interaction of EVs with artificial vesicles mimicking lipid rafts pointing out the importance of rafts-like structure in the uptake processes.

Speaker: Dr Loredana Casalis (Elettra Sincrotrone Trieste)

12:15 Expression, purification and preliminary crystallization of Schistosomal universal stress G4LZI3 protein towards new schistosomide discovery

The formation of high quality and perfect crystals forms the bottleneck and rate-limiting step for structure determination by X-ray crystallography. Protein crystallography has formed an intricate part of the chemical, biotechnology and pharmaceutical industry as an important tool towards drug design, protein engineering and in understanding various biological systems. In this study, a Universal stress G4LZI3 protein, identified as a ‘lead’ molecule for the design of alternative treatment against schistosomiasis, was subjected to protein crystallization trials. Schistosoma mansoni, a parasitic helminth, is responsible for the neglected tropical disease schistosomiasis that ranks second to malaria in public health significance. It accounts for over 280 000 deaths per year and is equally to blame for the physical life-long disability and disfigurements associated with the infection with an estimated global prevalence of 200 million. Praziquantel, which has been the gold standard for treatment for over 3 decades, has now exhibited drug resistance. Over-expression of the G4LZI3 protein throughout the schistosome’s lifecycle caused by conditions of stress, has warranted the need to determine its structure in a bid to design new schistosomides. The gene sequence coding for the G4LZI3 protein was first cloned into a pQE-30 vector using BamH1 and HindIII restriction enzymes. The resultant pQE30-G4LZI3 construct was transformed into JM109 bacteria cells. Expression screening was done to determine the best expressing clone, and was used for heterologous expression of sufficient amounts of recombinant G4LZI3 protein, followed by purification on a Ni-NTA column. Thereafter, the G4LZI3 protein was purified to homogeneity using size exclusion chromatography; purified fractions under the chromatogram was pooled together and concentrated down to 10mg/ml, 15mg/ml, 17mg/ml, 20mg/ml and 24mg/ml. These various concentrations were subjected to various crystallization trials and various conditions yielded considerably sized and 3-dimensional shaped crystals. Future studies will aim to determine the structure and biological function of the protein, as well as perform virtual screening of identifying small molecule inhibitors that can serve as anti-schistosomals. Keywords: Crystallization, G4LZI3, Praziquantel, gel filtration, Schistosomiasis

Speaker: Prof. Abidemi Paul Kappo (Biotechnology and Structural Biology (BSB) Group, University of Zululand, KwaDlangezwa, South Africa)

10:30 → 12:30 PCCr2: Crystal Engineering : Block 6a

10:30 Turning liquid active ingredients into crystals

We present a systematic way to embed liquid or volatile molecules inside crystalline materials in order to tune tuning their delivery for medicine or agrochemistry. Liquid or volatile formulations of active pharmaceutical ingredients (APIs) are intrinsically less stable and durable than solid forms. In fact most drugs and agrochemicals are manufactured and distributed as crystalline materials, and their action involves the delivery of the active molecule by a solubilization process either in the body or on the environment. The poor solubility of API or the reverse too high solubility of agrochemicals are problems often encountered in their formulation since these phenomena limit respectively the bioavailability of the API or the duration of the action of the agrochemical. However some important compounds for the human health or for the environment are liquid at room temperature; examples are thymol, eugenol, carvacrol, nicotine, propofol, and we present a twofold approach to embed them in crystalline hosts: by cocrystals and by MOFs. The formation of co-crystals alters solubility of solid phases, and is widely investigated for pharmaceuticals, agrochemicals, pigments, dyestuffs, foods, and explosives. In spite of this extremely high interest towards co-crystallization as a tool to alter solubility, practically no emphasis has been paid to using it as a means to stabilize volatile or labile or liquid products. In this work we trap and stabilize volatile and liquid APIs and agrochemicals in crystalline matrices by engineering suitable co-crystals. These new materials alter the physic state of the active ingredients allowing to expand the phase space accessible to manufacturing and delivery. We also explore the possibility to include liquid APIs inside the pores of suitable designed MOFs (Figure), again with the aim of stabilizing their solid state formulation.

Speaker: Alessia Bacchi (N/A)

10:55 Polymorphism in Molecular Crystals: New and Old Stories

This contribution highlights some recent work on polymorphism in molecular crystals. First, we review the concept of conformational polymorphism [1] and its occurrence in drug compounds [2]. Conformational polymorphs may differ in properties more significantly than packing polymorphs thus they are of special interest in the pharmaceutical industry. Second we study the crystallisation behavior of various model pharmaceuticals such as tolfenamic acid (TA) [3] and p-aminobenzoic acid (pABA) [4]. TA was studied because it has conformational polymorphs. We found that the two main conformers of TA were continuously interconverting in solution. Hence, despite the fact that two conformational polymorphs can be obtained from crystallisations, no links were found between solution conformation and crystallisation outcomes. In pABA, the effect of additives on the growth kinetics, crystal morphologies and ultimate polymorphic outcome was investigated [4]. Using small amounts of additives, we were able to crystallise the more unusual polymorph of pABA (the beta form). Finally, we study the effect of crystal size on the thermodynamic stability of polymorphic systems. We show that milling experiments always lead to the thermodynamically stable polymorph. However, the thermodynamically stable polymorph may change as the size of the crystallites becomes smaller [5]. [1] A. J. Cruz-Cabeza & J. Bernstein, Chem. Rev. 2014, 114, 2170–2191. [2] A. J. Cruz-Cabeza, S.M. Reutzel-Edens & J. Bernstein, Chem. Soc. Rev. 2015, 44, 8619. [3] W. Du, A. J. Cruz-Cabeza, S. Woutersen, R. J. Davey & Q. Yin, Chem. Sci. 2015, 6, 3515-3524. [4] J. F.B. Black, A. J. Cruz-Cabeza, R. J. Davey, R.D. Willacy, A. Yeoh, Cryst. Growth & Des. 2018, in press. [5] A. M. Belenguer, G. I. Lampronti, A. J. Cruz-Cabeza, C. A. Hunter, and J. K. M. Sanders, Chemical Science, 2016, 7, 6617.

Speaker: A Cruz-Cabez (N/A)

11:20 Presentation of the Diffractometers Center of Abidjan

First and foremost, I would like to express my infinite gratitude to IUCr, UNESCO and BRUKER for equipping the Abidjan center with a single-crystal diffractometer and a powder diffractometer. These thanks also go to Professor Claude LECOMTE for his great involvement in obtaining this material. It should be recalled that the inauguration of this center took place on March 22 and 23, 2018 followed by a week-long "Openlab" on the theory and practice of determination of single-crystal structure and powder. Crystal engineering finds its substance in the determination of structures resulting from different modes of synthesis. The knowledge of these structures allows an explanation of their physico- chemical properties. The determination of the structures of these compounds is therefore a very important step for a significant advance in crystal engineering. This is why we are going to present the equipment of the Abidjan diffractometer center which can offer a real contribution to the measurement and the determination of the structures resulting from the crystal engineering. The presentation of this center will revolve around the equipment and structures determined since the installation of these diffractometers.

Speaker: Dr Abodou Jules Tenon (University Félix Houphouët-Boigny)

11:45 Single crystal to single crystal transformations in Co(II)-tricarboxylate metal-organic frameworks.

Metal-organic frameworks (MOFs) are an emerging class of crystalline materials made by connecting a metal ion or cluster to polytypic organic linkers. They have a wide range of potential applications in gas storage, catalysis, drug delivery, sensing, separation, and magnetism.3,4 Single crystal to single crystal (SC-SC) transformation is a phenomenon where significant changes in the crystal structure occur in the solid state without destroying the integrity of the crystal such that it can still be analyzed by means of X-ray diffraction. Single crystal transformations are important for the development of new and technologically useful materials including devices and sensors. In this work, various MOFs including {Co3(µ3-O)(BTC)2(H2O)4.5(EtOH)0.5(DMF)2}n (1), {Co1.5(µ3-O)(BTB)(H2O)3.5(DMF)1.5}n (2), [Co3(µ3-O)(BTB)2(OH2)3](DMF)2(H2O)13.2(3), [Co1.5(µ-OH)0.5BTB(OH2)(DMF)0.5](DMF)0.5(H2O)6 (4) and Co0.25C6.75H4.5N0.25O, (4’), (BTC= 1,3,5-benzenetricarboxylate, BTB=4,4’,4”-benzene-1,3,5-triyltrisbenzoate, DMF= N,N-dimethylformamide, EtOH=ethanol) were synthesized with ethanol and DMF using solvothermal methods. They were fully characterized using X-ray diffraction methods, infrared spectroscopy, elemental analysis and thermal methods. X-ray analysis reveals that (1) crystallizes in the orthorhombic system with space group of Iba2, while (2), (3) and (4) crystallize in the orthorhombic system, space group Pnma. (4’) crystallizes in the cubic system, space group Pm-3n. The structures of these MOFs have been elucidated and their applications were investigated.

Speaker: Dr Christelle Dzesse Tekouo (University of Buea, Department of Chemistry)

Slides Christelle_present_PCCr2.pdf

12:00 Combining photocrystallography and infrared spectroscopy for the study of nitric oxide and nitrite linkage isomers

In the last few years we have studied a number of complexes containing the photoswitchable ligands NO and NO2 [1-4]. On the examples of [RuX(NO)2(PR3)2]BF4 (PR3 = PPh3, PCyp3, Pcy3; X=Cl, Br, I) and [Rh(NO)(NO2)2(But 2PH)2] we will demonstrate how the combination of photocrystallography and infrared spectroscopy allows for structural characterization of the photoinduced linkage isomers (PLI) as well as deducing a general scheme for their generation. Furthermore, we will discuss the possibility of selectively addressing one or the other ligand for generation of a NO or NO2 linkage isomer by choosing appropriate excitation wavelengths.

Speaker: Dominik Schaniel (Université de Lorraine, CNRS, CRM2, Nancy, France)

12:15 Lanthanide-transition metals molecular materials: Synthesis and Crystal structure.

Knowledge about molecular materials structures combined with chemical crystallography concepts has always helped the chemist to understand the solid formation from some entities and consequently stirred his imagination for the construction of new varying combinations. However, the growth of a pure, well-shaped and sufficient size single crystal remains a challenge. The study of materials with structures consisting of metal centers that are linked into extended networks by bridging organic ligands is an important and growing area of modern chemistry [ 1 ] . Our work consisted in synthesizing through slow diffusion gel media [ 2 ] , new tridimensional heterometallic molecular materials difficult, if not impossible, to obtain by conventional methods. A new family of isostructural compounds crystallizing in the triclinic system (space group P-1) has been obtained. The structure is composed of dinuclear chains sandwiching oxalate ligands. The three-dimensional network is ensured by hydrogen bonds O-H---O of water molecules assisted by π-π* stacking interactions [3] . A concern underlying the chemical interest of these coordination complexes will be the search for interesting physical properties that could lead to potential applications.

Speaker: Mamoudou Diallo (LCPM―Groupe ‘’Matériaux Inorganiques: Chimie Douce et Cristallographie’’, Université Assane Seck de Ziguinchor, BP 523 Ziguinchor, Sénégal)

12:30 → 14:00 Lunch

14:00 → 16:00 AfLS2: Block7b

Convener: Prof. Tabbetha Dobbins (Rowan University)

14:00 Synchrotron x-rays: helping build communities and get drugs to market

Shared facilities, such as synchrotron sources, are important and dynamic hubs for scientific collaboration and innovation. They also proved state of the art capabilites that can catapault science forwards and provide a focal point in scientific communities, as well as providing important capabilities for industry to develop new products. I will describe how we have used synchrotrons to advance our understanding of amorphous and nanostructure pharmaceuticals, that led to important insights that can help drug companies solve the solubility problem and bring to market new drug products.

Speaker: Prof. Simon Billinge (Columbia University)

14:30 OPEN SESAME: European support to the SESAME Light Source in the Middle East

The OPEN SESAME (www.opensesame-h2020.eu) project is supporting optimal exploitation of the Synchrotron light for Experimental Science and Applications in the Middle East (SESAME) light source. With this aim, OPEN SESAME has three key objectives: 1. To train SESAME staff in the storage ring and beamline instrumentation technology, research techniques and administration for optimal use of a modern light source facility. 2. To build-up human capacity in Middle East researchers to optimally exploit SESAME’s infrastructure. 3. To train SESAME staff and its user community in public outreach and corporate communications, and to support SESAME and its stakeholders in building awareness and demonstrating its socio-economic impact to assure longer term exploitation. Each objective is tackled by a work package. Firstly, SESAME staff training is addressed by 65 staff exchanges planned between SESAME and the European partners. Secondly, capacity-building is targeted by five training schools, a short-term fellowship programme and an industrial workshop. Finally, a proactive communications strategy will be created, including an educational “roadshow” to all of the SESAME Members, and a training programme in research infrastructure administration and their economic role and impact for young science managers of SESAME Member stakeholders. OPEN SESAME expects to have a lasting impact on a reinforced European Research Area, and particularly in strengthening international cooperation for research infrastructures with a key Region located close to Europe. The OPEN SESAME consortium is composed of ten European institutes (six light sources, The Cyprus Institute, CERN, CNRS and Instruct) along with SESAME itself. The OPEN SESAME project has received funding from the EU's H2020 Framework Programme for research and innovation under grant agreement n.730943.

Speaker: Dr Edward Mitchell (ESRF)

Slides The OPEN SESAME H2020 project

15:00 Suggested steps towards funding an Advanced Light Source Facility on the African Continent

In this talk, presented jointly, we will briefly summarize our multi-faceted experience over several decades of building resources to fund ambitious goals. Some of these goals were establishing a new regional hands-on science center, running an important political campaign and saving a treasured mountain lodge. We will share the lessons learned of what worked and what didn’t work. The major part of our presentation will be a suggested list of steps towards realizationof the dream of an AfLS and will conclude with a discussion among session participants.

Speakers: Dr Ernest malamud (Co-founders, SciTech Science Center, Illinois) , Ms Olivia Diaz (Co-founders, SciTech Science Center, Illinois)

Slides accra_Ernie_Malamundu.pdf

15:30 BAMline 2.0 – further technical developments for a broader multipurpose hard X-ray beamline @ BESSY II (Berlin, Germany)

The BAMline was the first hard X-ray beamline being installed at BESSY II in 2001 [1]. Owed to a 7 Tesla wavelength shifter (WLS) installed at the electron storage ring, a continuous broad energetic spectrum up to 100 keV is achieved. The available analytical methods fall into the three main groups: X-ray fluorescence spectroscopy (XRF), X-ray absorption spectroscopy (XAS) and X-ray computed tomography (CT). An upgrade of this beamline is being currently carried out. The purpose is to achieve a broader range of analytical possibilities for questions regarding catalysis, ‘green chemistry’, material, biology, medicine or environment. At the moment the double multilayer monochromator (DMM) consists of alternating layers of W/Si with an intrinsic energy bandwidth of 2.3 %. Although the reflectivity is high up to 50 keV, there is a sudden drop between 10-13 keV due to absorption of tungsten L-lines. This hinders applications, which deal with elements in this energy range. In order to overcome this, a multistripe coating DMM is being developed. Furthermore, one of the coatings is planned for a broader energy bandwidth, which is essential for applications that require a polychromatic beam in a single shot. The properties of these coating are summarized in table 1. A detailed explanation with concrete examples of applications will be presented. Table 1 – Multistripe properties Stripe 1 2 3 Layer structure Periodic Single Periodic Layer Mo/B4C Pd W/Si Periodic thickness d 2.9 nm 30 nm 2.9 nm Г 0.4 - 0.4 Number of bilayers 300 - 200 Optimal energy range 5-16 keV - 5-10 keV 15-60 keV Bandwidth (@ 8 keV) ~1.3 % Total reflection ~3 % References [1] W. Goerner et al. BAMline: the first hard X-ray beamline at BESSY II. Nuclear Instruments and Methods in Physics Research A 467–468 (2001) 703–706.

Speaker: Dr Kirill Yusenko (Bundesanstalt für Materialforschung und -prüfung (BAM))

15:45 Hard X-ray Spectroscopy and Imaging at the BAMline and µSpot beamlines @BESSY II (Berlin, Germany)

The BAMline and the µSpot beamlines are hard X-ray multipurpose stations. The common X-ray source is a 7 Tesla wavelength shifter (WLS) installed at the Berlin Electron Storage Ring for Synchrotron Radiation (BESSY II). Such source enables a continuous broad energetic spectrum up to 100 keV, which is optimal for implementing various analytical methods. The BAMline was the first hard X-ray beamline being installed at BESSY II in 2001 [1] followed by the µSpot beamline in 2004 [2]. Both beamlines are versatile but somewhat different regarding their optical elements. The main difference is the existence of a toroidal mirror at the µSpot beamline placed at 13 m after the source. The beam is sagittal focused down to a 300 µm diameter 20 m thereafter. The mirror allows performing several experiments at the micrometer scale but, due to its reflectivity, in the energy range between 2-25 keV ‘only’. A total flux of 1013 photons/s/100mA @ 8 keV is achieved [2]. The µSpot beamline possesses three different monochromators with distinct energy resolutions: B4C/Mo (2x10-3), Si 111(2x10-4) and Si 311 (4x10-5). The BAMline has the possibility to experiment at energies between 4 to 100 keV but with one order of magnitude lower in photon flux. The optical elements are two monochromators with different energy resolutions, depending on the desired experiment: W/Si (1.6x10-2) and Si 111 (2x10-4). At the BAMline the available analytical methods fall into the three main groups: X-ray fluorescence spectroscopy (XRF), X-ray absorption spectroscopy (XAS) and X-ray computed tomography (CT). At the µSpot the same spectroscopic methods are available with the possibility of performing microanalysis, as the name suggests. Besides spectroscopy, diffraction techniques are also available at the µSpot beamline: X-ray diffraction (XRD) and X-ray scattering in both small-angle (SAXS) and wide-angle (WAXS) configurations. Presently, several variations of these methods are accessible to the (scientific) community. The aim is to optimize the fields of application of materials by means of different analytical methods. Actual pertinent fields of investigation are catalysis, ‘green chemistry’, material, biology, medicine and environment. Several examples will be presented.

Speaker: Dr Ana Buzanich Guilherme (Bundesanstalt für Materialforschung und -prüfung (BAM)

Slides Talk_Ghana_AnaBuzanich_vFinal.pdf

14:00 → 18:00 IUCr-UNESCO-LAAAMP OpenLab: IUCr Open Lab

Convener: Dr Damien Cochet

14:00 → 16:00 PCCr2: Crystal Physics / Growth : Block 7a

14:00 Sharing structures around the world

Crystallography is extremely powerful in research and education for two key reasons. Firstly, it is often described as the ‘gold standard’ characterization technique because it can provide definitive proof of the structure of chemical compounds. Secondly, the crystallographic community itself is remarkable in terms of exemplary data sharing practices which have allowed scientists worldwide to gain new insights and knowledge from the collaborative collection of data. This presentation will look at how crystallographic data is curated and shared through a variety of databases including the Cambridge Structural Database (CSD), a collection of nearly one million organic and metal-organic crystal structures. We will detail the methods that we use to facilitate data deposition, storage and accessibility, and describe the workflows that we have in place to manage data at the Cambridge Crystallographic Data Centre (CCDC). We will then go on to highlight how you can use the CSD and CCDC services to improve and validate your own structural data and explore how structural data can be used in education. Finally, we will celebrate crystallography from the Pan African Community by highlighting their contributions to the CSD before reflecting on how we could further support this community.

Speaker: Suzanna Ward (The Cambridge Crystallographic Data Centre, Cambridge, UK)

14:30 One million structures to power chemical science

For over 50 years, the Cambridge Crystallographic Data Centre (CCDC) has been curating the world’s small molecule crystal structures into the Cambridge Structural Database (CSD). This collection has grown steadily through the years and is now poised to reach 1 million structures. Far more than just a collection of crystal structures, the data in the CSD provide the fuel that drives scientific discovery across diverse areas of research. This presentation will focus on a number of research projects that incorporate the software tools that harness the power of the CSD. We will look at methods that explore the crystallographic solid form of small molecules by elucidating intermolecular interaction networks, from hydrogen to halogen bonding, assessing the risk of polymorphism and understanding molecular geometries.

Speaker: Amy A Sarjeant (The Cambridge Crystallographic Data Centre, Princeton NJ, USA)

15:00 Advanced Materials Characterization Using Powder Diffraction Techniques and the Powder Diffraction File

Advanced Materials Characterization Using Powder Diffraction Techniques and the Powder Diffraction File

Speaker: Dr Tom Blanton (International Centre for Diffraction Data)

15:20 Structural Targets Annotation Database - STAD

Available online at the link: http://www.bioinformaticstools.org/stad/ (main web-site), STAD is a database that annotates and stores information pertaining to structural targets (mainly proteins selected for 3d-structure and function elucidation) understudy at laboratories in a number of Algerian, Moroccan and South African institutes; refer to Targets Contributing Member Institutes page: http://www.bioinformaticstools.org/stad/STsources.php . The database is used for tracking the progress of the targets as they are moved from a step to another until their 3d structures are solved and/or work on them has stopped. STAD provides a number of methods for information retrieval; the ‘Direct’ search method can be used to find out detailed information about the sequence of the targets, the stages of their production and structure determination. ‘Patterns/motifs’ search allows for finding targets with certain sequence motifs. Targets with overall sequence similarity to other public sequences are found by using the ‘Sequence Alignment’ search method. In addition to basic annotation of the targets, automatic basic structural and functional prediction is carried out and annotated, for the targets that structure has not been solved yet. Such analyses are also provided in the results page. More tools are provided for further exploration of the targets including a Status page, Statsboard (for overall simple statistics, see main web-site) and a Structural Gallery; http://www.bioinformaticstools.org/stad/gallery.php?Lab_=All . Unless targets are tagged as private based on source lab instructions, targets’ details from all contributing institutes and international public targets together with the Document Type Definition (DTD) are made available for download in xml format; http://www.bioinformaticstools.org/stad/gallery.php?ns=2

Speaker: Abdelkrim RACHEDI (Department of Biology, Faculty of Sciences, Saida University)

15:40 Assessment of the O-O bond in terminal dioxygen first row transition metal complexes: A CSD/DFT study

Dioxygen, a readily available raw material for most oxidation processes, has been the focus of research in inorganic chemistry, material science and catalysis in recent times. The molecule undergoes multielectron reduction reactions and is used in proton exchange membrane (PEM) fuel cell to generate electrical energy. Triplet oxygen is also used in combination with photosensitizers and visible light to generate singlet oxygen which is employed in photodynamic therapy (PDT). Other areas of research include the study of biochemical systems such as oxygen transport and electron transport using dioxygen complexes of transition metals such as iron and copper in combination with porphyrins. Recently, vanadium(IV)/(V)-dioxygen complexes are being explored as insulin mimetics to lower blood sugar levels. In most of thes studies, FTIR data on increased bond lengths of the coordinated O 2 is largely explained by the donation of π- electrons from metal d-orbitals into empty π* ligand orbitals. A search in the CSD version 5.39 (November) + 1 update using the ConQuest version 1.20 software revealed 250 first row tranistion metal complexes with terminal dioxygen ligands. These crystal structures were then analysed using mercury 3.10 software of the CCDC. Statistical analysis show strong correlation between O-O bond lengths and O-M-O bond angles. DFT analyses of a vanadium (V)-dioxygen complex (refcode: VEMRUA) and its optimised analogues reveal possible σ-donor, π-donor weakening of the O-O bond and not the usual σ- donor, π-acceptor model used in explaining this phenomenon.

Speaker: Samuel Tetteh, (1 Department of Chemistry, School of Physical Sciences, College of Agriculture and Natural Sciences, University of Cape Coast, Cape Coast, Ghana)

16:00 → 16:30 Tea and Coffee

16:00 → 16:30 Tea and Coffee

16:30 → 17:30 Joint PCCr2 + AfLS2 Plenary: Review of AfLS, LAAAMP and IUCr-Openlab

16:30 The African Light Source Project

The global science endeavor drives technological development, which has a large impact on socioeconomic development. There are however other benefits: such as the culture of enlightenment, the eradication of ignorance and prejudice, the promotion of large scale boundary-crossing collaborations and a real, fundamental appreciation of all diversity. In this context, large-scale research infrastructures play an important role. Amongst these, one of the most transformative mega-research entities is the modern light source. Research is both fundamental and applied. The former case is a truly universal endeavor, and in the latter case, there will be regional priorities. For all these reasons, research has to be carried out everywhere, by all peoples. The passionate belief in this positive role for science in society has driven the call for the African Light Source. The call was first sounded in 2002, and it has been repeated by many sources on many platforms. African scientists are strongly participating in research exploiting the power of modern light sources, both from within African institutions, and from other institutions, as the exercise of the African science diaspora. In addition, the global science community has also strongly supported the global proliferation of the benefits of access to large-scale research infrastructures, and to extending the collaborative participation totally. This combination of African and International leadership towards an African Light Source is embodied in a fully mandated international committee whose vision and project is a Light Source in Africa. This African Light Source would be supported by extensive local and regional research infrastructure and also local and regional human and industrial capacity. This contribution details the progress on the Roadmap towards the African Light Source, and outlines the future projects, many of which will be discussed further in this meeting.

Speaker: Prof. Simon Connell (University of Johannesburg)

16:50 Lightsources for Africa, the Americas, Asia and Middle East Project (LAAAMP): An IUPAP and IUCr ICSU-Funded Project

We describe a new initiative funded by a 3-year, 300K-Euro grant from the International Council for Science (ICSU) to the International Union of Pure and Applied Physics (IUPAP) and International Union of Crystallography (IUCr) in collaboration with over thirty partner organizations that include sixteen advanced light sources to enhance the utilization of advanced light sources and crystallography in five targeted regions of the world, namely Africa, the Caribbean, Mexico, Southeast Asia, and Middle East. LAAAMP’s programs include the development of a Strategic Plan for each region; a Colloquium program that sends experienced light source and crystallography users to those regions; establishment of new IUCr-UNESCO Crystallography OpenLabs; design and distribution of a Brochure that describes advanced light sources and crystallography for government officials and the public; 2-month Faculty-Student (FAST) Team training visits to advanced light sources, with approximately forty new users participating in 2017-2018; and culminating in a December 2019 meeting to chart a path forward beyond the ICSU grant.

Speaker: Prof. Sekazi Mtingwa (TriSEED Consultants, LLC (USA))

Slides LAAAMP_Wed_4,30_pm.pdf

17:10 IUCr-UNESCO OpenLab

The worldwide nature of the UN International Year of Crystallography 2014 has provided new opportunities to develop educational activities at all levels in parts of the world where crystallography is as yet a poorly developed science, and to set in motion new initiatives in capacity building and international cooperation. In this regard and to stimulate curriculum development, the IUCr and UNESCO have set up the OpenLab project, a network of operational crystallographic laboratories in selected universities in Africa, Latin America and Southeast Asia, as a practical start in addressing such training requirements. As of today, over 25 OpenLabs have been organized, which provided high-level educational opportunities to over a thousand local students and young professors, taking advantage of the synergic combination of scientific and educational expertise of the IUCr, diplomatic and educational channels of UNESCO, and partnership of crystallographic instrumentation manufacturers. Part of this project is closely connected with the “Crystallography in Africa” initiative of the IUCr, thanks to which crystallographic equipment has been recently installed or is being installed in some sub-Saharan African countries. The project is now evolving towards an extended network of collaborations, which include other scientific bodies, such as IUPAP and ICTP, and it serves as one of the main educational tools within the IUPAP-IUCr LAAAMP project.

Speaker: Dr Michele Zema (International Union of Crystallography)

16:30 → 18:00 PCCr2: Diffraction Physics and Phase transitions

16:30 Heterotrinuclear complex of (Ni-K-Ni) and Co-crystal structure of a dinuclear (Zn-Y) and a trinuclear (Zn-Y-Zn)

The very dynamic field of research for the design and synthesis of heteropolynuclear complexes of d and f-block elements has made it possible to generate original structures with interesting properties in various fields such as magnetism, optics, catalysis and luminescence. The present investigation describes the synthesis and structural study of two complexes. The complex 1 is a Heterotrinuclear complexes synthesis which was used to generate three dimensional complexes formulated as [{Ni(L)}(K){Ni(L)}](SCN). The compound crystallizes in the Monoclinic system Space group P2 1 /c with the following unit cell dimensions a = 11.5891(13) Å b = 17.307(2) Å c = 19.781(2) Å and b= 92.368(10)°, R1= 0.1172. In the compound the ligand H 2 L is hexadentate. In the unit the coordination environment of the Ni metal can be described as distorted square, the alkaline metal K is octacoordinated. The complex 2 is a co-crystal which was a three dimensional supramolecular complexs. formulated as [Y{Zn(L)(SCN)}(SCN) 2 ].[Y{Zn(L)(SCN)} 2 (DMF) 2 ].(NO 3 ). It crystallizes in the triclinic space group P-1 with unit cell parameters: a = 14.8987(7) Å, b = 15.6725(8) Å, c = 19.2339(10) Å, α = 94.610(4)°, β = 103.857(4)°, γ = 101.473(4)°, R1 = 0.063. Heterodinuclear unit [Y{Zn(L)(SCN)}(SCN) 2 ] is co-crystallized with a heterotrinuclear unit [Y{Zn(L)(SCN)} 2 (DMF) 2 ].(NO 3 ). In the dinuclear moiety, the ligand is hexadentate and in the trinuclear unit, it is pentadentate with one of the oxygen methoxy group remaining uncoordinated. The coordination environment Zn metal is square pyramidal. In the dinuclear unit the Y(III) is hexacoordinated while it is octacoordinated in the trinuclear unit. The environment of the Y(III) can be described as a distorted octahedral geometry in the dinuclear and as a distorted square antiprism in the trinuclear units respectively.

Speaker: Ibrahima Elhadji THIAM (Department of Chemistry, University Cheikh Anta Diop, Dakar, Senegal)

16:45 Crystalline Phase Stabilization and Structure Dynamics of Oxide-ion Conducting Bismuth Oxides Doped with Rare–earth Cations

The interconnection between structural and charge–transport properties of crystalline oxide systems, particularly, towards their potential applications in solid oxide fuel cells (SOFCs) and solid oxide electrolysis cells (SOECs) and related energy conversion devices, is increasingly becoming important in the 21st century as the global requirements for sustainable and technologically efficient renewable energy systems continue to rise [1, 2]. In particular, facile charge transport involving mobile oxide ions (O2–) in potential phase–tuned solid electrolytes is essential for robust energy cycles in SOFCs and SOECs tweaked to operate at intermediate and low temperature regimes (~600 °C down to room temperature) [2–4]. Bismuth–based oxides are of great interest due to the highest O2– conductivity observed in the δ–Bi2O3 phase (with face–centred cubic defect fluorite structure) [5]. Various rare–earth doped CeO2 systems have interesting solid state charge–transport properties attributable to distortions of the fluorite crystal lattice [6]. In this work, single– and double–doped bismuth oxides (with Gd3+ and Ce4+ as substituent cations for Bi3+) were prepared via synthetic manipulations involving citrate–nitrate decomposition reactions in acetic acid medium using metal nitrate precursor salts and citric acid as a complexing agent. Room temperature stable phases were studied upon calcination at 400 °C and additional heat treatment (up to 850 °C). Phase stability and transformation studies were undertaken using powder X–ray diffraction (PXRD) performed ex situ (room temperature) and in situ (variable temperature (VT) up to ~850 °C). Phase identifications and crystal structure determinations were pursued within the framework of Rietveld refinement from powder diffraction data [7]. Insights on structure–composition–property relations (as a function of temperature) were gained from case studies of doped oxides employed as solid electrolytes for alternating current conductivity measurements involving electrochemical impedance spectroscopy. References: 1. Azizi, M. A., and Brouwer, J.; Applied Energy, 2018, 215, 237–289. 2. Wachsman, E.D. and Lee, K.T.; Science., 2011, 334, 935–939. 3. Minh, N. Q., Mogensen, M. B.; Electrochem. Soc. Interface, 2013, 22, 55–62. 4. Mahato, N., Banerjee, A., Gupta, A., Omar, S., and Balani, K.; Progr. Mater. Sci., 2018, 72, 141–337. 5. Drache, M., Roussel, P., and Wignacourt, J.P.; Chem. Rev., 2007, 107, 80–96. 6. Omar, S., Wachsman, E. D., Jones, J. L., Nino, J. C.; J. Am. Ceram. Soc.,2009, 92, 2674–2681. 7. Coelho, A.A.; J. Applied Cryst., 2018, 51, 210–218.

Speaker: Dr Tumaini Mkwizu (University of the Witwatersrand)

17:00 Trypanosoma brucei polyamine biosynthesis enzyme structures provide information about novel metabolism and regulation

Trypanosoma brucei is a neglected tropical disease endemic to Africa. We structurally characterize enzymes in biosynthetic pathways of trypanosomatids to potentially exploit them as targets for development of anti-proliferative agents. The polyamine spermidine is essential for post-translational hypusine modification of eukaryotic initiation factor 5A (eIF5A), which is catalyzed by deoxyhypusine synthase (TbDHS). In trypanosomatids, deoxyhypusine synthase (DHS) activity is dependent on heterotetramer formation between two paralogs, DHSc and DHSp, both with minimal activity on their own due to missing catalytic residues. We determined the X-ray structure of TbDHS showing a single functional shared active site is formed at the DHSc/DHSp heterodimer interface, with deficiencies in one subunit complemented by the other. Each heterodimer contains two NAD+ binding sites, one housed in the functional catalytic site and the second bound in a remnant dead site that lacks key catalytic residues. Differences between trypanosomatid and human DHS that could be exploited for drug discovery were identified. Catalytically inactive enzyme paralogs occur in many genomes, including the trypanosomatids. Some regulate their active counterparts, but the structural principles of this regulation remain largely unknown. We report X-ray structures of Trypanosoma brucei S-adenosylmethionine decarboxylase alone and in functional complex with its catalytically dead paralogous partner, prozyme. We show monomeric TbAdoMetDC is inactive because of autoinhibition by its N-terminal sequence. Heterodimerization with prozyme displaces this sequence from the active site through a complex mechanism involving a cis-to-trans proline isomerization, reorganization of a beta-sheet, and insertion of the N-terminal alpha-helix into the heterodimer interface, leading to enzyme activation. These studies elucidate an allosteric mechanism in an enzyme and a plausible scheme by which such complex cooperativity evolved.

Speaker: Dr Tomchick Tomchick (UT Southwestern Medical Center, USA)

17:20 Separation of Trimethoxybenzene Isomers by Bile Acids

Molecular selectivity by host-guest procedures is an increasing method to help in the separation of enantiomers. In this study, two similar bile acids, cholic acid (CA) and deoxycholic acid (DCA), were used as hosts to separate the mixtures of several isomer guests. The different compounds prepared were analyzed by single crystal X-Ray diffraction. Our first guest mixtures were the isomers of trimethoxybenzene (TMB) whose normal boiling points range from 241 to 255℃. We prepared equimolar mixtures of the three isomers in pairs and dissolved the CA/DCA host in them, such that the total guest to host ratio was 5. The selectivity preference is CA: TMB135 > TMB123 ≈ TMB124, while it is reversed for DCA: TMB123 > TMB124 > TMB135. Some of the crystal structures with CA as host suffered from partial disorder, while the DCA structures were grown from pairs of equimolar guest mixtures, and all contained both guests in different proportions. Packing analysis revealed the importance of layering of the hydrophilic and lipophilic regions of the structures with the TMB guests accommodated in the lipophilic layers. Further analytical measurements carried out by NMR are in agreement with the structural results.

Speaker: Jacky S Boudiombo (Department of Chemistry, University of Cape Town, Private Bag, Rondebosch 7701, South Africa)

17:40 N-Benzyl-4-((heteroaryl)methyl)benzamides :A New Class of Direct NADH- Dependent 2-trans Enoyl-Acyl Carrier Protein Reductase(InhA) Inhibitors with Antitubercular Activity

We have carried out a computational structure-based design of new potent N- Benzyl-4-((heteroaryl)methyl)benzamides(BHMB) inhibitors of enoyl-acyl carrier protein reductase (InhA) of Mycobacterium tuberculosis (MTb). Three-dimensional (3D) models of InhA-BHMBx complexes were prepared by in situ modification of the crystal structure of InhA-BHMB1 (Protein Data Bank (PDB) entry code: 4QXM), the reference compound of a training set of 19 BHMBs with known experimental inhibitory potencies (IC50 exp). First, we built a gas phase quantitative structure-activity relationships (QSAR) model, linearly correlating the computed enthalpy of the InhA-BHMB complex formation and the IC50 exp . Further, taking into account the solvent effect and loss of inhibitor entropy upon enzyme binding led to a QSAR model with a superior linear correlation between computed Gibbs free energies (∆∆Gcom) of InhA-BHMB complex formation and IC50 exp (pIC50 exp = -0.237∆∆Gcom + 7.8783, R 2 = 0.97), which was further validated with a 3D-QSAR pharmacophore model generation (PH4).

Speaker: Koffi Charles Kouman (Laboratoire de Physique Fondamentale et Appliquée)

Thursday, 31 January

09:00 → 10:00 Dummy

09:00 → 12:30 IUCr-UNESCO-LAAAMP OpenLab

Convener: Dr Damien Cochet (Broker)

09:00 → 10:00 Joint PCCr2 + AfLS2 Plenary

09:00 Studying ultrafast out-of-equilibrium transformation with time-resolved techniques at synchrotron and X-FEL

Ultrafast photoswitching in bistable crystals is associated with a complex transformation pathway, multiscale in nature, where both molecular electronic and structural reorganization and macroscopic transformation of the crystal have to be considered [1]. Time-resolved X-ray techniques developing at synchrotron and X-FEL allow for tracking such microscopic transformation on timescales spanning from femtosecond to millisecond and mapping photoinduced structural dynamics [2]. We have studied the basic mechanisms allowing light to switch the magnetic molecular state, from low to high spin through the activation and damping of molecular breathing [3]. In the active medium, which the crystal is, other effects of elastic (propagating) or thermal (diffusive) nature should be considered [1,4,5]. In the case of cooperative solids, a self-amplified and coherent response to light excitation is observed on short time-scales. This self-amplification process resulting from the elastic field induced by light and coupled to the molecular volume change applies to various types of materials and time-resolved X-ray techniques play a key role to understand them. 1. R. Bertoni et al, Nat. Mater., 2016, 15, 606–610. 2. M. Chergui and E. Collet, Chemical Reviews, 117 (16), 11025–11065 (2017) 3. H. Lemke et al, Nature Comm. 2017, 8, 15342 4. R. Bertoni et al, Cryst. Eng. Comm. 18, 7269 - 7275 (2016) 5. C. Mariette et al, Acta Cryst. B73, 660-668 (2017) Corresponding Author: Eric Collet eric.collet@univ-rennes1.fr

Speaker: Prof. Eric Collet (Université de Rennes 1)

10:00 → 10:30 Tea and Coffee

10:00 → 10:30 Tea and Coffee

10:30 → 12:30 AfLS2: Block 10c

10:30 The European Synchrotron Radiation Facility - 30 years of Science

I will review the Operation of the ESRF during its last 30 years, highlighting its role in constructing the international community of synchrotron users

Speaker: Dr Francesco Sette (European Synchrotron Radiation Facility (ESRF))

Slides FS_AFLS-I-2019_04_upload.pdf

11:00 Science at ALBA : Research highlights, Socio-economic impacts and insights the AfLS

To be added

Speaker: Katerina Biscari (N/A)

11:25 XAFS as a tool to obtain chemical states and local structures

X-ray Absorption Fine Structure (XAFS) is one of the most widely used methods at synchrotron facilities. XAFS is a suitable nondestructive method to observe chemical states elements and local structures around elements of interest in not only crystalline or solid but also amorphous or liquid samples. From a crystallographic point of view, If we have crystalline samples, it's good to perform XRD experiments to obtain information on crystal structures. When we are, however, interested in local structures of a certain element in a sample, XAFS can be a powerful tool. In other words, XAFS can provide complementary information to XRD. We would like to share some XAFS studies.

Speaker: Prof. Hitoshi Abe (Photon Factory (PF), Institute of Materials Structure Science (IMSS), High Energy Accelerator Research Organization (KEK))

11:50 Science at SESAME : Research highlights, Socio-economic impacts and insights for the AfLS

Science at SESAME: Research highlights, Socio-economic impacts and insights for the AfLS

Speaker: Dr Giorgio Paolucci (SESAME)

12:15 SYNCHROTRON RADIATION STUDIES of STRUCTURE and REACTIVITY in CATALYTIC and ENERGY MATERIALS

We will describe how the concerted use of synchrotron radiation methods with modelling techniques can yield unique information on structures, dynamics and mechanism in a range of catalytic and energy materials. Our discussion will concentrate on the the structures and reactivities of oxide supported nano-particulate catalysts, including insights in the re-structuring of nano-particles during catalytic reactions. We will also consider areas of industrial catalytic science where the synergistic use of modelling with X-ray techniques could be fruitfully applied.

Speaker: Prof. Catlow Richard (Richard Catlow; Department of Chemistry, University College London; School of Chemistry, Cardiff University; UK Catalysis Hub, Research Complex at Harwell, UK)

Slides Accra_CRAC.pptx

10:30 → 12:30 PCCr2: Inorganic Materials : Block 10b

Convener: Prof. F Porcher

10:30 Multi analyses on inorganic materials

Multi analyses on inorganic materials

Speaker: Dr Michele Zema (International Union of Crystallography)

11:00 Investigating lithium vanadium phosphate cathode materials for lithium- ion batteries

Significant energy demand, especially on the African continent, has led to a need in the development of cost-effective energy storage devices with high performance. Lithium- ion batteries have been studied and used extensively due to lithium having one of the smallest ionic radii and the most negative reduction potential, being lightweight and being able to achieve a greater energy density and power density (Nitta et al., 2015). They are highly considered because of their potential to resolve the global warming challenge (Onoda et al., 2012). Phosphates have exhibited noteworthy operating potentials and high thermodynamic and kinetic stability. Vanadium has the advantage of tuning its oxidation state from V 2+ to V 5+ . Combination of these three components promises a cathode material that will possibly possess high lithium capacity, good ion mobility, a good capacity and a high operating voltage of approximately 4.0 V. Synthesis methods include a solid-state synthesis with a combination of grinding and annealing under a hydrogen gas atmosphere. Techniques useful for characterization of the cathode material include powder x-ray diffraction (PXRD), thermo-gravimetric analysis (TGA), transmission electron microscopy (TEM) and electrochemical testing that includes galvanostatic charge-discharge, cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS).

Speaker: Michelle Sibonokuhle Nyoni (School of Chemistry, University of Witwatersrand, South Africa)

11:15 Crystal structure of a silver-, cobalt- and iron-based phosphate with an alluaudite-like structure: Ag 1.655 Co 1.64 Fe 1.36 (PO 4 ) 3

The new silver-, cobalt- and iron-based phosphate, silver cobalt iron tris(orthophosphate), Ag 1.655 Co 1.64 Fe 1.36 (PO 4 ) 3 , was synthesized by solid-state reactions. Its structure is isotypic to that of Na 2 Co 2 Fe(PO 4 ) 3 , and belongs to the alluaudite family, with a partial cationic disorder, the Ag I atoms being located on an inversion centre and twofold rotation axis sites (Wyckoff positions 4a and 4e), with partial occupancies of 0.885 (2) and 0.7688 (19), respectively. One of the two P atoms in the asymmetric unit completely fills one 4e site while the Co and Fe atoms fill another 4e site, with partial occupancies of 0.86 (5) and 0.14 (5), respectively. The remaining Co 2+ and Fe 3+ cations are distributed on a general position, 8f, in a 0.39 (4):0.61 (4) ratio. All O atoms and the other P atoms are in general positions. The structure is built up from zigzag chains of edge-sharing [MO6] (M = Fe/Co) octahedra stacked parallel to [101]. These chains are linked together through PO 4 tetrahedra, forming polyhedral sheets perpendicular to [010]. The resulting framework displays two types of channels running along [001], in which the Ag I atoms (coordination number eight) are located as in show figure 1.

Speaker: Adam BOURAIMA (Mohammed V University, Chemistry department, Rabat, Morocco)

11:30 Building the future: sustainability of construction materials

Modern trends in frontier materials science are commonly related to finding and characterizing suitable materials for advanced and innovative technological applications. However, even in the field of materials that are commonly considered “low-tech” such as construction materials and binders, there are a number of open, timely, and rather challenging issues to be confronted. Possibly the most urgent and crucial problem is the sustainability character of materials used to build human infrastructures: bricks, structural ceramics, concrete, advanced binders, insulation materials. Cement and concrete at present are the most used materials after water, and it is clear that modern buildings and infrastructures are critically dependent on such materials. The volume of annual word production of concrete, in the order of 10 10 tons and growing, exceeds the volume of consumed fuels (oil and coal). The fundamental concept of circular economy in the anthropocene era [ 1 ] demands that the use and misuse of natural and man-made mass-produced materials ought to be linked not only to the artificial loops dominated by finance-based economy, which is now the dominating parameter, but rather to the evaluation of the sustainability and the life cycle assessment of the resources [ 2 ]. Adoption of the R3 philosophy (reduce, reuse, recycle) is simply mandatory. These concepts will be discussed in relationship to present trends in cement and concrete production. Promising cements and binders alternative to Portland clinker are based on (a) clay- based materials, (b) alkali activated materials, and (c) the so-called geopolymers. The advantages and disadvantages of these novel materials are discussed. The knowledge-based selection of materials and their optimization in large-scale productive processes is extremely important both for developed and developing economies [ 3 , 4 ].

Speaker: Gilberto Artioli (Università di Padova, Dipartimento di Geoscienze, Padova, Italy)

12:00 Refractory bricks worked out with raw materials from Burkina Faso: effect of the nature of grog and the alumina contents in the mineral binder

The purpose of this work is to study the influence of the nature of the grog and the binder on the properties of refractory bricks worked out through clays from Burkina Faso. Then, two natural clays and sand were characterized to work out refractory bricks. The characterization by Chemical analysis and X-ray diffraction indicates that these clays, called SAB and TIK, present the same mineral phases but with various contents. Sample TIK has an alumina content higher than SAB. One of these clays, SAB, was extruded then was sintered at 1300 °C with a bearing of 1 hour to produce grog. Bricks were worked out by pressing of mixtures of raw clays and grog, also of raw clays and sand. Then they were under 2 hours sintering at four different temperatures (1250, 1300, 1350 and 1400 °C). The analyses showed that from 1350 °C, brick obtained by the mixture of SAB and grog, presents good physicochemical, mineralogical and thermal properties with a temperature of initial softening higher than 1387 °C.

Speaker: Moustapha SAWADOGO (Université Ouaga)

12:15 Clays and bricks

Clays and bricks

Speaker: Dr Lébé Prisca (Felix Houphouët-Boigny University, Ivory Coast)

12:30 → 13:00 Joint PCCr2 + AfLS2 Plenary: Sponsor presentations

12:30 International Science Council – Regional office of Africa. Overview

Speaker: Dr Daniel Nyanganyura

12:45 Excillum

Speaker: Dr Emil Espes

13:00 → 14:00 Lunch

14:00 → 16:00 Dummy Social

14:00 → 18:00 IUCr-UNESCO-LAAAMP OpenLab

Convener: Dr Damien Cochet

14:00 → 16:00 Social Event: Guided City Tour of Accra

16:00 → 16:30 Tea and Coffee

16:00 → 16:30 Tea and Coffee

16:30 → 18:00 Dummy Social

16:30 → 18:00 Social Event: Conference Dinner with Ghanaian Culture and Dance

Friday, 1 February

09:00 → 12:30 IUCr-UNESCO-LAAAMP OpenLab: IUCr Open Lab

Convener: Dr Damien Cochet

09:00 → 10:00 Joint PCCr2 + AfLS2 Plenary

09:00 Advanced diffraction techniques for operando and ex-situ studies of real systems

The well-established diffraction techniques of classical single crystal and powder diffraction have been hugely influential in the study of materials structure and of functional relationships to that structure. However, the characterization challenge for materials scientists is always to bring the conditions of our experiments as close as possible to the real conditions under which the systems we study operate. To that end, it is necessary to study samples of physical and chemical interest in the state in which they function. To do so, we must probe the time and length scales characteristic of the properties of interest, on non-optimized samples in terms of crystallinity and morphology, and to do so in an environment as close as possible to that under which the process under study takes place in a real setting. We will describe the range of techniques which have been recently developed to characterise the atomic-level structure of far-from ideal samples such as amorphous, poorly crystalline or micron scale samples. We will also describe the use of tomographic approaches to crystallographically study the components of working systems. This technique, X-Ray Diffraction Computed Tomography (XRD-CT) offers much richer information on the chemical and microstructural characteristics of the sample than absorption or phase-contrast tomography, as each reconstructed voxel contains not a scalar quantity but an entire diffraction pattern. Recent technical advancements in X-ray optics and high-speed/high-efficiency photon counting detectors have greatly reduced data collection times, allowing the study of real working devices under operando conditions with three-dimensional resolution of several micrometres. Furthermore, implementation of pair distribution function methods allow even amorphous samples to be characterized in this way. We will present the principles of the methods used, drawing from recent examples of samples measured within operating catalytic reactors, batteries, and other devices.

Speaker: Gavin Vaughan (M/Europe)

10:00 → 10:30 Tea and Coffee

10:30 → 12:30 Joint PCCr2 + AfLS2 Plenary: Strategy Session I - Realising the Pan African Synchrotron

Convener: Prof. Felix Dapare Dakora

10:30 Political and Strategic Outcomes planned for AfLS2

The African Light Source Foundation and the African Light Source Steering Committee has been active in unifying a broad global collaboration of stakeholders towards the common goal of a Light Source in Africa. The stakeholders are many, and their contributions have been given profile and recognised in this Conference. In addition, this conference has heard about the vast spread and also the excellence of research by African scientists in collaboration with their colleagues globally. Many of the research programmes are of great impact, especially for Africa. The user base and the involvement of young people has grown dramatically. There has been a growth also in the local infrastructure and institutions. There is an increasing profile of the programme scientifically and politically. Where to from here ? The AfLS2 Conference has targeted specific outcomes which we will now focus on to produce the documents summarising conference outcomes. We look forward to the general progress of the Roadmap, but specifically, we would like to see a Pan African ethos for the African Light Source establish itself very strongly. We would like to see Regional Facilities established and supported strongly by local governments as well as our international stakeholders. We would like to see sustainable and deep regular Schools and User Meetings. We would like to see longer term trainings and residences of African Scientists at International facilities. We would like to see several African Beam Lines at major international facilities, focussing on our strengths, such as heritage research, the biosciences and all sciences related to materials and resources. We would like to see African Consortia membership of these International Facilities. Ultimately this will strengthen the discussions towards an African Light Source itself.

Speaker: Prof. Simon Connell (University of Johannesburg)

10:40 Review of SA associate membership of the European Synchrotron Radiation Facility (ESRF)

Over the last decade, the number of South African users accessing synchrotron facilities around the world has been steadily increasing with a significant fraction of the increase being early career scientists and students. In 2013, following a request by the synchrotron community, the South African government entered into a 5-year medium-term scientific relationship with the European Synchrotron Radiation Facility (ESRF). The contract was aimed at facilitating support for SA’s Users assessing the ESRF synchrotron facilities for scientific experiments. This talk will review the SA synchrotron-based activities undertaken over that period; this will include examples of the success achieved, the science carried out as well as beam time uptake in terms of the beam time usage. Areas of growth in terms of Users and disciplines will also be highlighted. Limitation of membership benefits emanating from the structure of the association will be discussed and alternative scenario that can assist in maximizing other membership benefits will be presented. Lastly the status of the contract; outlining possible role of young people at ESRF during the upgrade period will be presented

Speaker: Dr Tshepo Ntsoane (Necsa)

10:50 A possible Pan-African Consortium Membership of an International Synchrotron

Explore possible partnership with other African Countries to get Full Member Status

Speaker: Dr Prosper NGABONZIZA (Max Planck Institute for Solid State Research)

Slides ProsperNgabonziza.pdf

11:05 The case for Industry involvement in Light Sources

Synchrotron light sources arguably the means of our age for the ultimate characterisation of materials: such facilities provide the ability to visualise the atomic, nano-, and macro-structure of a huge range of materials and living matter, often under processing or end-use conditions and in real time. This capability lends itself to an equally wide range of industrial R&D problems which, in particular, have been adopted by the healthcare industry. Light sources are also heavy demanders and developers of innovative advanced instrumentation technology such as detectors, precision mechanics and sample environments providing technology spill-over, transfer and co-development opportunities. Moreover, in Europe and worldwide, funding agencies are requesting and demanding a stronger economic return from the significant public investments made in such research facilities and this is resulting in a gradual but firm pressure for stronger interactions with industry. In this context, new business models are springing to life, with more partnerships, more services, and nimble small start-ups bridging the gap between the research infrastructure and the commercially driven industry world. This presentation will succinctly outline the strategies being deployed and the ongoing challenges of working with industry being seen at the European Synchrotron Radiation Facility (ESRF), based in Grenoble France. The talk will look to both the current developments and future possibilities of business, as well as review examples of partnerships between academic and industry.

Speaker: Prof. Edward Mitchell (ESRF)

Slides Light sources driving innovation with industry

11:25 Light Sources and Developing Countires

Speaker: Dr Sekazi Mtingwa (Massachusetts Institute of Technology &amp; Brookhaven National Laboratory&amp; African Laser Centre)

Slides Light_Sources_in_Developing_Countires_Fri__10,30am.pdf

11:45 Realising the African Light Source

Speaker: Prof. Richard Catlow (University College London; Royal Society)

Slides Accra2_CRAC.pptx

12:00 Pannel Discussion : Realising the Pan African Synchrotron I

Panel discussion, based on a panel consisting of a Chair and Panelists from the Key Note Speakers

Speaker: Prof. Felix Dapare Dakora (African Academy of Science)

12:30 → 14:00 Lunch

14:00 → 17:30 IUCr-UNESCO-LAAAMP OpenLab: IUCr Open Lab

Convener: Dr Damien Cochet

14:00 → 16:00 Joint PCCr2 + AfLS2 Plenary: Strategy Session II : Realising the Pan African Synchrotron

14:00 Deliberations from PCCr2 and an African Light Source

The PCCr2 Conference is now also reaching its end. For a many years, including more recently in the planning stages of PCCr2, there was a vision of a large scale infrastructure for Africa. Indeed sessions with this focus were present in the PCCr2 early programme. It was therefore natural to partner with the AfLS2 Conference. At PCCr2, there has been an excellent spread of contributions, using both lab facilities and also large scale infrastructures. This has enabled the PCCr community to develop its thinking further and to make well founded and deep contributions to this strategic session.

Speaker: Prof. Robert Kingsford-Adaboh (University of Ghana)

14:15 The Extremely Brilliant Source at the ESRF

The ESRF Upgrade Programme, started in 2009, and developed in two phases, is delivering a new generation of beamlines and a new X-ray source with qualitatively improved performances compared to what is available today. With drastically increased brightness and coherence, the soon-coming ESRF Extremely Brilliant Source (EBS) will open new opportunities for synchrotron users. I will review recent progress in the construction and implementation of the EBS programme.

Speaker: Dr Francesco Sette (European Synchrotron Radiation Facility (ESRF))

Slides The European Synchrotron - 30 years of science

14:45 CERN and AfLS Roadmap

Speaker: Dr Eckardt Elsen (CERN)

Paper Contribution_to_Accra_Conference_Feb_2019.pdf

15:00 ALBA and the AfLS Roadmap

Speaker: Caterina Biscari (ALBA Synchrotron)

15:10 SESAME and the AfLS Roadmap

Speaker: Dr Giorgio Paolucci (SESAME)

15:20 Pan African thinking and strategy

TBA

Speaker: Dr Nkem Khumbah (Next Einstein Forum (NEF) and University of Michigan)

15:35 Pannel Discussion : Realising the Pan African Synchrotron II

Pannel discussion based on a panel consisting of a Chair and Panelists from the Key Note Speakers

16:00 → 16:30 Tea and Coffee

16:30 → 17:30 Joint PCCr2 + AfLS2 Plenary: AfCA: Progress in the constitution of the African Crystallographic Association

Saturday, 2 February

08:00 → 19:30 Social Event: Whole Day Tour to Cape Coast Castle and Kakum National Park