Bubble point pressure estimates from Gibbs ensemble simulations

被引：10

作者：

Yazaydin, A. Oezguer

Martin, Marcus G.

机构：

[1] Computat Biosci Dept, Sandia Natl Labs, Albuquerque, NM USA

[2] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

[3] Useful Bias Inc, Edgewood, NM 87015 USA

来源：

FLUID PHASE EQUILIBRIA | 2007年 / 260卷 / 02期

基金：

美国能源部;

关键词：

Monte Carlo; Gibbs ensemble; bubble point pressure;

D O I：

10.1016/j.fluid.2007.08.016

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Bubble pressure points of ethanol-1,1,1,2,3,3,3-heptafluoropropane (HFC-227ea refrigerant) mixtures from the third Industrial Fluid Properties Simulation Challenge are computed using publicly available molecular simulation software. Several published force fields are compared against the known answers provided in the contest guidelines and the best force fields are used to make predictions for the unknown results. (C) 2007 Elsevier B.V All rights reserved.

引用

页码：195 / 198

页数：4

共 25 条

[1]

Allen M. P., 2017, Computer Simulation of Liquids, DOI [10.1093/oso/9780198803195.001.0001, DOI 10.1093/OSO/9780198803195.001.0001]

[2] Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols [J].