链状分子流体混合物热力学性质的预测模型  

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

作　　者：梁世强[1] 张秉坚[1] 韩世钧[1] 胡文喧[2] 金之钧[3] 

机构地区：[1]浙江大学化学系,浙江杭州310027 [2]南京大学地科系,江苏南京210093 [3]石油大学盆地与油藏研究中心,北京102200

出　　处：《浙江大学学报（理学版）》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)

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.

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 

分 类 号：O642.1[理学—物理化学]