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




“Scalable HPC software for molecular simulations in the chemical industry (SkaSim)”, Ref.-No. 01IH13005J, funded by the Federal Ministry of Education and Research (BMBF)



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.