Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: A systematic study of several common force fields

被引：31
|
作者：
Trinh, Thuat T. [1 ]
Vlugt, Thijs J. H. [2 ]
Kjelstrup, Signe [1 ,2 ]
机构：
[1] Norwegian Univ Sci & Technol, Dept Chem, N-7034 Trondheim, Norway
[2] Delft Univ Technol, Dept Proc & Energy, Delft, Netherlands
来源：
JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 13期
关键词：
N-BUTANE; CO2; ADSORPTION; SEPARATION; DIFFUSION; MEMBRANE; MIXTURES; CAPTURE;
D O I：
10.1063/1.4896965
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We report a systematic investigation of the thermal conductivity of various three-site models of carbon dioxide (CO2) using nonequilibrium molecular dynamics in the temperature range 300-1000 K and for pressures up to 200 MPa. A direct comparison with experimental data is made. Three popular CO2 force fields (MSM, EPM2, and TraPPE) and two flexible models (based on EPM2) were investigated. All rigid force fields accurately predict the equation of state for carbon dioxide for the given range of variables. They can also reproduce the thermal conductivity of CO2 at room temperature and predict a decrease of the thermal conductivity with increasing temperature. At high temperatures, the rigid models underestimate the thermal conductivity. (C) 2014 Author(s).
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