Modified 2CLJDQP model and the second virial coefficients for linear molecules

作者：Zhang Ying; Wang Sheng; He Mao Gang^*

来源：Chinese Physics B, 2014, 23(12): 125101.

DOI：10.1088/1674-1056/23/12/125101

• potential function
• temperature-dependent parameters
• linear molecules
• second virial coefficients

A modified form of 2CLJDQP potential model is proposed to calculate the second virial coefficients of two-center Lennard-Jones molecules. In the presented potential model, the potential parameters sigma and e are considered as the temperature-dependent parameters in the form of hyperbolical temperature function based on the theory of temperaturedependent potential parameters. With this modified model, the second virial coefficients of some homonuclear molecules (such as O-2, Cl-2, CH3CH3, and CF3CF3) and heteronuclear molecules (such as CO, NO, CH3F, CH3Cl, CH3CF3, CH3CHF2, and CF3CH2F) are calculated. Then the Lorentz-Berthelot mixing rule is modified with a temperaturedependent expression, and the second virial coefficients of the heteronuclear molecules (such as CH3F, CH3Cl, and CH3CF3) are calculated. Moreover, CO2 and N2O are also studied with the modified 3CLJDQP model. The calculated results from the modified 2CLJDQP model accord better with the experimental data than those from the original model. It is shown that the presented model improves the positive deviation in low temperature range and negative deviation in high temperature range. So the modified 2CLJDQP potential model with the temperature-dependent parameters can be employed satisfactorily in large temperature range.

• 出版日期2014-12
• 单位西安交通大学