Speaker
Mr
malesela walter Makgoba
(University of Limpopo)
Description
The classical molecular dynamics was used to study various forms of graphene oxide possible formations focusing mainly on the structural stability. The structures were modelled at 300 K through the NVT Evans ensemble. Variations of the total energy against the a-axis was explored in which the equilibrium properties were computed. Pair distribution functions as well as structure factors were plotted. In the plots nearest neighbour distances and their neighbouring number of atoms were obtained. To probe the mobility of oxygen in the systems, the mean square displacements as well as the velocity auto-correlations were plotted.
Apply to be<br> considered for a student <br> award (Yes / No)?
Yes
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
MSc
Primary author
Mr
malesela walter Makgoba
(University of Limpopo)
Co-authors
Dr
Gebhu Ndlovu
(Mintek)
Prof.
Thuto Mosuang
(University of Limpopo)
