Automatized determination of fundamental equations of state based on molecular simulations in the cloud
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- 作者：Andreas Kö ; stera ; Tao Jiangb ; Gá ; bor Rutkaia ; Colin W. Glassb ; Jadran Vrabeca ; jadran.vrabec@upb.de" class="auth_mail" title="E-mail the corresponding author
- 关键词：Thermodynamic properties ; Fundamental equation of state ; Molecular modelling and simulation ; Ethylene oxide ; Cloud computing
- 刊名：Fluid Phase Equilibria
- 出版年：2016
- 出版时间：15 October 2016
- 年：2016
- 卷：425
- 期：Complete
- 页码：84-92
- 全文大小：1884 K
文摘
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An automatic procedure to generate fundamental equations of state (EOS) is presented.
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The FEOS can be based on molecular simulation data only.
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A cloud environment is used to deploy the necessary molecular simulation series.
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User friendly interfaces make the workflow accessible to non-expert users.