Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model

Jonathan G. Harris, Kwong H. Yung
1995 The Journal of Physical Chemistry  
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 f 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 "EPMT', we
more » ... ted as "EPMT', 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.
doi:10.1021/j100031a034 fatcat:fdlzshftk5fjhmokp3ga2d62lq