摘要
本文在张秉坚[1] 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[2 ]等人的链成键理论和类似 Hino- Prausnitz[3]的流体混合法则 ,导出了链状方阱势分子流体混合物热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 .
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.
出处
《浙江大学学报（理学版）》
CAS
CSCD
2001年第5期517-525,共9页
Journal of Zhejiang University（Science Edition）
基金
国家重点基础发展规划 (973)项目 (G19990 4330 9)
国家自然科学基金资助项目 (2 99770 18)
关键词
分子热力学
链状分子
流体混合物
方阱势
压缩因子
内能
恒容热度
链成键理论
molecular thermodynamics
square\|well potential
chain\|like molecule
fluid mixture
compressibility factor
internal energy
constant volume heat capacity
