Speaker
Ms
Andile Mazibuko
(University of Limpopo)
Description
The Molecular Dynamics calculations of the LiCl and Li-Cl-Ti systems were achieved by utilizing various codes of MD simulations at the CHPC.
The Thermodynamic properties and temperature dependence calculations of the structures were achieved by utilizing the DL_POLY code.
Application code: DL_POLY
Problem size: 216 – 1024 atoms
Core count: 48
Primary author
Ms
Andile Mazibuko
(University of Limpopo)
Co-authors
Prof.
Hasani Chauke
(University of Limpopo)
Prof.
Phuti Ngoepe
(University of Limpopo)
