SAIP2015

Computer modeling studies of the adsorption energies of heavy metals onto vermiculite surface

1 Jul 2015, 16:10

1h 50m

Board: G.246

Poster Presentation Track G - Theoretical and Computational Physics Poster2

Speaker

Mr Feredi Phala (University of Limpopo)

Abstract content <br> &nbsp; (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>

Computer modelling studies were performed to investigate the adsorption energies of selected heavy metal cations onto vermiculite (001) surface, using universal force field. The metal cations studied are Cu, Ni, Zn, Pb, Cd and Mn. The energies of the selected cations were negative showing that they are all miscible with vermiculite interlayer surface. The metals showed increasing adsorption energies in the following order: Cu < Ni < Zn < Pb in agreement with experimental findings. The other two metal cations, Cd and Mn, showed lower absorption energies contradicting experimental findings.

Main supervisor (name and email)<br>and his / her institution

Prof PE Ngoepe, phuti.ngoepe@ul.ac.za, Materials Modelling Center, University of Limpopo

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

No

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

No

Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)

No

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD, N/A)?

PhD