SkaSim

Scalable HPC software for molecular simulation in chemical industries

Objectives covered by Eurotechnica:
- provide experimental data on thermophysical properties at elevated pressures for scaling of force fields and validation of molecular dynamic modelling

Properties: Phase diagrams, interfacial tension, density and diffusivities.
Fluid systems: ionicĀ  liquids, CO2, CH4
Application: separation of CO2 from natural gases