Liouville's Theorem

The project proposes two tasks, namely: 1) Investigating 2d material (graphene) as potential candidates to be used as sulphuric acid toxin protective coatings for Li-ion battery surfaces and 2) Investigating the structural stability and effect of temperature on Li-metal alloys proposed as potential candidates for Anode in Li-ion batteries to be used for NASA equipment. We aim to use molecular dynamics and first principle based DFT approach to investigate the proposed task and study the Li-ion systems. Adsorption and free energies of adsorption of sulphuric acid on graphene will be calculated followed by adsorption isotherm generation.