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 Langenbach; Shiang 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

doi:10.1002/cite.201700113

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

化學工程與材料工程學系

研究成果: 雜誌貢獻 › 回顧評介論文 › 同行評審

5 引文斯高帕斯（Scopus）

摘要

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.

貢獻的翻譯標題	SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry
原文	???core.languages.en_GB???
頁（從 - 到）	295-306
頁數	12
期刊	Chemie-Ingenieur-Technik
卷	90
發行號	3
DOIs	https://doi.org/10.1002/cite.201700113
出版狀態	已出版 - 3月 2018

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10.1002/cite.201700113

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Vrabec, J., Bernreuther, M., Bungartz, H. J., Chen, W. L., Cordes, W., Fingerhut, R., Glass, C. W., Gmehling, J., Hamburger, R., Heilig, M., Heinen, M., Horsch, M. T., Hsieh, C. M., Hülsmann, M., Jäger, P., Klein, P., Knauer, S., Köddermann, T., Köster, A., ... Hasse, H. (2018). SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry. Chemie-Ingenieur-Technik, 90(3), 295-306. https://doi.org/10.1002/cite.201700113

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title = "SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry",

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.",

keywords = "Molecular dynamics, Molecular simulation, Monte-Carlo simulation, Thermodynamic data",

author = "Jadran Vrabec and Martin Bernreuther and Bungartz, {Hans Joachim} and Chen, {Wei Lin} and Wilfried Cordes and Robin Fingerhut and Glass, {Colin W.} and J{\"u}rgen Gmehling and Ren{\'e} Hamburger and Manfred Heilig and Matthias Heinen and Horsch, {Martin T.} and Hsieh, {Chieh Ming} and Marco H{\"u}lsmann and Philip J{\"a}ger and Peter Klein and Sandra Knauer and Thorsten K{\"o}ddermann and Andreas K{\"o}ster and Kai Langenbach and Lin, {Shiang Tai} and Philipp Neumann and J{\"u}rgen Rarey and Dirk Reith and G{\'a}bor Rutkai and Michael Schappals and Martin Schenk and Andre Schedemann and Mandes Sch{\"o}nherr and Steffen Seckler and Simon Stephan and Katrin St{\"o}bener and Nikola Tchipev and Amer Wafai and Stephan Werth and Hans Hasse",

note = "Publisher Copyright: {\textcopyright} 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim",

year = "2018",

month = mar,

doi = "10.1002/cite.201700113",

language = "???core.languages.en_GB???",

volume = "90",

pages = "295--306",

journal = "Chemie-Ingenieur-Technik",

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Vrabec, J, Bernreuther, M, Bungartz, HJ, Chen, WL, Cordes, W, Fingerhut, R, Glass, CW, Gmehling, J, Hamburger, R, Heilig, M, Heinen, M, Horsch, MT, Hsieh, CM, Hülsmann, M, Jäger, P, Klein, P, Knauer, S, Köddermann, T, Köster, A, Langenbach, K, Lin, ST, Neumann, P, Rarey, J, Reith, D, Rutkai, G, Schappals, M, Schenk, M, Schedemann, A, Schönherr, M, Seckler, S, Stephan, S, Stöbener, K, Tchipev, N, Wafai, A, Werth, S & Hasse, H 2018, 'SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry', Chemie-Ingenieur-Technik, 卷 90, 編號 3, 頁 295-306. https://doi.org/10.1002/cite.201700113

TY - JOUR

T1 - SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry

AU - Vrabec, Jadran

AU - Bernreuther, Martin

AU - Bungartz, Hans Joachim

AU - Chen, Wei Lin

AU - Cordes, Wilfried

AU - Fingerhut, Robin

AU - Glass, Colin W.

AU - Gmehling, Jürgen

AU - Hamburger, René

AU - Heilig, Manfred

AU - Heinen, Matthias

AU - Horsch, Martin T.

AU - Hsieh, Chieh Ming

AU - Hülsmann, Marco

AU - Jäger, Philip

AU - Klein, Peter

AU - Knauer, Sandra

AU - Köddermann, Thorsten

AU - Köster, Andreas

AU - Langenbach, Kai

AU - Lin, Shiang Tai

AU - Neumann, Philipp

AU - Rarey, Jürgen

AU - Reith, Dirk

AU - Rutkai, Gábor

AU - Schappals, Michael

AU - Schenk, Martin

AU - Schedemann, Andre

AU - Schönherr, Mandes

AU - Seckler, Steffen

AU - Stephan, Simon

AU - Stöbener, Katrin

AU - Tchipev, Nikola

AU - Wafai, Amer

AU - Werth, Stephan

AU - Hasse, Hans

PY - 2018/3

Y1 - 2018/3

N2 - 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.

AB - 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.

KW - Molecular dynamics

KW - Molecular simulation

KW - Monte-Carlo simulation

KW - Thermodynamic data

UR - http://www.scopus.com/inward/record.url?scp=85041170380&partnerID=8YFLogxK

U2 - 10.1002/cite.201700113

DO - 10.1002/cite.201700113

M3 - 回顧評介論文

AN - SCOPUS:85041170380

SN - 0009-286X

VL - 90

SP - 295

EP - 306

JO - Chemie-Ingenieur-Technik

JF - Chemie-Ingenieur-Technik

IS - 3

ER -

SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry

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