链状分子流体混合物热力学性质的预测模型

本文在张秉坚改进Barker-Henderson微扰理论的基础上，将理论推广应用到链状分子流体混合物热力学性质的计算，推导过程中采用了Wertheim等人的链成键理论和类似Hino-Prausnitz的流体混合法则，导出了链状方阱势分子流体混合物力学性质的解析表达式，能够计算热力学一致的Helmhotz自由能、压缩因子、内能和恒容热容，计算结果与文献计算机模拟值吻合良好。

Calculating thermodynamic properties of chain-like molecular fluid mixtures from prediction model.

A statistical thermodynamic model for the freely jointed square|well chain fluid mixtures is developed based on the perturbation theory of Barker|Henderson's, Zhang's, Wertheim's and mixing rule similar to that of Hino|Prausnitz. The analytic representations of square|well monomer derived by Zhang are expanded to the chain|like fluid mixtures and the thermodynamic properties such as the compressibility factor, free energy, internal energy and constant volume heat capacity of chain|like square|well fluid mixtures can be calculated. The predicted results are in good agreement with those of computer simulations.