Automatized determination of fundamental equations of state based on molecular simulations in the cloud

被引：3

作者：

Koester, Andreas ^{[1
]}

Jiang, Tao ^{[2
]}

Rutkai, Gabor ^{[1
]}

Glass, Colin W. ^{[2
]}

Vrabec, Jadran ^{[1
]}

机构：

[1] Univ Paderborn, Lehrstuhl Thermodynam & Energietech, Warburger Str 100, D-33098 Paderborn, Germany

[2] Univ Stuttgart, Hochstleistungsrechenzentrum Stuttgart HLRS, D-70550 Stuttgart, Germany

来源：

FLUID PHASE EQUILIBRIA | 2016年 / 425卷

关键词：

Thermodynamic properties; Fundamental equation of state; Molecular modelling and simulation; Ethylene oxide; Cloud computing; EXCESS MOLAR VOLUMES; ETHYLENE-OXIDE; BINARY-MIXTURES; THERMODYNAMIC PROPERTIES; DIMETHYL CARBONATE; FITTING TECHNIQUES; LIQUID-EQUILIBRIA; OXYGEN COMPOUNDS; CYCLIC ETHERS; OF-STATE;

D O I：

10.1016/j.fluid.2016.05.002

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

An automatized procedure for the parameterization of fundamental equations of state (EOS) that are explicit in terms of the Helmholtz energy and are based on molecular simulation data is presented. The simulation runs are carried out via a cloud-based framework that combines multiple, distributed computing resources. A user-friendly graphical user interface ensures that minimal knowledge about the background operations is required. In order to exemplify the capabilities of this approach an EOS for ethylene oxide is created and compared to data from the literature. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：84 / 92

页数：9

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