SkaSim – Skalierbare HPC-Software für molekulare Simulationen in der chemischen Industrie

Translated title of the contribution: SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry

Jadran Vrabec, Martin Bernreuther, Hans Joachim Bungartz, Wei Lin Chen, Wilfried Cordes, Robin Fingerhut, Colin W. Glass, Jürgen Gmehling, René Hamburger, Manfred Heilig, Matthias Heinen, Martin T. Horsch, Chieh Ming Hsieh, Marco Hülsmann, Philip Jäger, Peter Klein, Sandra Knauer, Thorsten Köddermann, Andreas Köster, Kai LangenbachShiang Tai Lin, Philipp Neumann, Jürgen Rarey, Dirk Reith, Gábor Rutkai, Michael Schappals, Martin Schenk, Andre Schedemann, Mandes Schönherr, Steffen Seckler, Simon Stephan, Katrin Stöbener, Nikola Tchipev, Amer Wafai, Stephan Werth, Hans Hasse

Research output: Contribution to journalReview articlepeer-review

4 Scopus citations

Abstract

This article outlines advances in molecular modeling and simulation using massively parallel high-performance computers (HPC). In the SkaSim project, partners from the HPC community collaborated with users from science and industry. The aim was to optimize the prediction of thermodynamic property data in terms of efficiency, quality and reliability using HPC methods. In this context, various topics were dealt with: atomistic simulation of homogeneous gas bubble formation, surface tension of classical fluids and ionic liquids, multicriteria optimization of molecular models, the development of the molecular simulation codes ls1 mardyn and ms2, atomistic simulation of gas separation processes, molecular membrane structure generators, transport resistors and the evaluation of predictive property data models based on specific mixture types.

Translated title of the contributionSkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry
Original languageGerman
Pages (from-to)295-306
Number of pages12
JournalChemie-Ingenieur-Technik
Volume90
Issue number3
DOIs
StatePublished - Mar 2018

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