基于晶格理论的聚合物溶液活度模型  

A activity model for the prediction of solvent activities in polymer solutions

作　　者：程振锋[1] 刘庆林[1] 

机构地区：[1]厦门大学化学化工学院化学工程与生物工程系,福建厦门361005

出　　处：《计算机与应用化学》2006年第7期587-590,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金(50243014;50573063)

摘　　要：根据Gibbs-Helmholtz热力学基本关系式,结合溶液晶格模型推导出适合聚合物体系的活度系数模型,该模型方程含有结合项、剩余项和自由体积项。将其与Entropic-FV(EFV)、UNIFAC-FV及UNIFAC模型,同时用于预测14个由PIB、PS和PPO等聚合物与苯、甲苯和丁烷等溶剂组成的聚合物-溶剂体系中溶剂的活度,并与实验数据进行比较,活度的平均偏差分别为3．98%、6．61%、4．92%、19．19%。计算结果显示该模型的预测精度高于其它3种常用的聚合物、溶剂体系的溶剂活度模型。A simplified activity model for polymer solutions is developed from the thermodynamic relation in this work. The model includes not only a eomhinatorial term and a residual term hut also a free volume one. The calculated results differ significantly between the models with and without taking the free volume effect into consideration. The validity of this new method is demonstrated by comparing the estimated activities from the present model equation with those hy the EFV, the UNIFAC-FV and the UNIFAC methods. The overall average absolute deviation of solvent activities in 14 polymer solutions was 6.61% for EFV, 4.92% for UNIFAC-FV, 19.19% for UNIFAC and 3.98% for the proposed model. It is shown that the new model can yield improved results over the other models and is able to describe the phase behavior for polymer solutions over a wide range of molecular weights, temperatures and densities.

关 键 词：EFV模型 UNIFAC-FV模型 超额Gibbs自由能 聚合物溶液 

分 类 号：O623[理学—有机化学]