Accurate CO2 Joule-Thomson inversion curve by molecular simulations

被引：28

作者：

Colina, CM ^{[1
]}

Lísal, M

Siperstein, FR

Gubbins, KE

机构：

[1] N Carolina State Univ, Dept Chem Engn, Raleigh, NC 27695 USA

[2] Acad Sci Czech Republ, E Hala Lab Thermodynam, Inst Chem Proc Fundamentals, Prague, Czech Republic

来源：

FLUID PHASE EQUILIBRIA | 2002年 / 202卷 / 02期

基金：

美国国家科学基金会;

关键词：

carbon dioxide; Joule-Thomson inversion curved; molecular simulation; Monte Carlo method;

D O I：

10.1016/S0378-3812(02)00126-7

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

We present simulation of the Joule-Thomson inversion curve (JTIC) for carbon dioxide using two different approaches based on Monte Carlo (MC) simulations in the isothermal-isobaric ensemble. We model carbon dioxide using a two-center Lennard-Jones (LJ) plus point quadrupole moment (2CLJQ) potential. We show that a precision of four significant figures in ensemble averages of thermodynamic quantities of interest is needed to obtain accurately the MC. The agreement between the experimental data, Wagner equation of state (EOS) and our simulations results indicates that the 2CLJQ potential represents an excellent balance between simplicity and accuracy in modeling of carbon dioxide. Additionally, we calculate the JTIC using the BACKONE EOS (that uses the same intermolecular potential as in our simulations) and show that the BACKONE EOS performs very well in predicting the JTIC for carbon dioxide. (C) 2002 Elsevier Science B.V.. All rights reserved.

引用

页码：253 / 262

页数：10

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