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: ionic  liquids, CO2, CH4
Application: separation of CO2 from natural gases


S. Knauer, M. Schenk, T. Köddermann, D. Reith, P. Jaeger: Interfacial Tension and Related Properties of Ionic Liquids in CH4 and CO2 at Elevated Pressures: Experimental Data and Molecular Dynamics Simulation, JCED, J. Chem. Eng. Data, 2017, 62 (8), 2234–2243.