High Performance Computing / Quantum Mechanical Simulations
SYSTEM
- Servers (x7)
- Main storage unit (12x960 GB & 12x1.2 TB)
QM SIMULATION CODES
- 5 x BIOVIA MS Academic Standard
- 5 x BIOVIA MS Academic Standard Quantum
- 1 x BIOVIA MS Academic Standard Classical & Mesoscale
- MATLAB & FLUENT
SIMULATION EXAMPLES
- Quantum mechanical simulation studies of adsorption/co-adsorption and reaction(s) on the active sites (and/or potential active surface sites) of the tested/developed/used catalysts either designed, developed and tested by our lab or mentioned in the literature
- Derivation/validation of mechanistic kinetic expressions
- Mathematical/CFD modelling and simulation of reactors
