乙烷族卤代烃的微扰软链状态方程

THE PERTURBED-SOFT-CHAIN EQUATION OF STATE FOR HALOGENATED ETHANES

本文将微扰软链理论应用于乙烷族卤代烃状态方程的研究,该方程包含三个物性参数,表征分子非球形度的参数c、Lennard-Jones软球直径σ和表征能量的参数ε/k。本文拟合得到了12种乙烷族卤代烃类物质的方程参数。与NIST软件计算结果比较表明,该方程对单相区和两相区的pvT性质均有较好的再现性。本文还发现该类物质的方程参数与分子结构之间存在某种规律性关系。

An equation of state based on Perturbed-Soft-Chain Theory was used to calculate the thermodynamic properties of halogenated ethanes. The equation contains three parameters, a parameter c reflecting the deviation of the molecular shape from spherical symmetry and the two main Lennard-Jones parameters, the soft sphere diameter,σ, and the energy parameter, ε/k. The molecular parameters of 12 halogenated ethanes were fit to experimental data for vapor pressure and saturated liquid density. Comparison of the equation calculations with NIST REPROP 7.1 predictions shows that this equation accurately represents the pvT data in the single- and two-phase regions. The parameters also follow a pattern that is related to the molecular structure.