Monte Carlo molecular simulation predictions for the heat of vaporization of acetone and butyramide

被引：30

作者：

Martin, MG

Biddy, MJ

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87185 USA

[2] Univ Wisconsin, Dept Biol & Chem Engn, Madison, WI 53706 USA

来源：

FLUID PHASE EQUILIBRIA | 2005年 / 236卷 / 1-2期

关键词：

Towhee; Monte Carlo; heat of vaporization;

D O I：

10.1016/j.fluid.2005.06.003

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Vapor pressure and heats of vaporization are computed for the industrial fluid properties simulation challenge (IFPSC) data set using the Towhee Monte Carlo molecular simulation program. Results are presented for the CHARMM27 and OPLS-aa force fields. Once again, the average result using multiple force fields is a better predictor of the experimental value than either individual force field. (c) 2005 Published by Elsevier B.V.

引用

页码：53 / 57

页数：5

共 8 条

[1] A novel Monte Carlo algorithm for simulating strongly associating fluids: Applications to water, hydrogen fluoride, and acetic acid [J].