CARBON DIOXIDES LIQUID-VAPOR COEXISTENCE CURVE AND CRITICAL PROPERTIES AS PREDICTED BY A SIMPLE MOLECULAR-MODEL

被引:1375
作者
HARRIS, JG [1 ]
YUNG, KH [1 ]
机构
[1] MIT,DEPT PHYS,CAMBRIDGE,MA 02139
关键词
D O I
10.1021/j100031a034
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 present a simple site-based intermolecular potential model for carbon dioxide (the EPM model). It uses point charges and Lennard-Jones interactions centered at each atom. The model predicts a coexistence curve and critical properties quite close to the experimental values. The EPM model predicts a critical temperature of 313.4 +/- 0.7 K compared with an experimental critical temperature of 304 K. By rescaling the potential parameters of the EPM model to obtain the model denoted as ''EPM2'', we more accurately reproduce the liquid-vapor coexistence curve. A flexible EPM model with rigid bonds, but a flexible angle exhibits identical coexistence properties to within the sensitivity of our calculations.
引用
收藏
页码:12021 / 12024
页数:4
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