Entropic-FV及其修正模型预测聚合物溶液中溶剂活度  

Entropic-FV and Related Models for the Prediction of Solvent Activities in Polymer Solutions

作　　者：程振锋[1] 刘庆林[1] 

机构地区：[1]厦门大学化学工程与生物工程系,福建厦门361005

出　　处：《高分子材料科学与工程》2006年第6期10-13,共4页Polymer Materials Science & Engineering

基　　金：国家自然科学基金资助项目(50243014;50573063)

摘　　要：改变体积及自由体积的线性混合规则,文中在En trop ic-FV(EFV)模型中引入了可调参数,提出了修正EFV-λ模型。当λ=1时修正模型复原至EFV方程。与其它以基团贡献法为基础的热力学模型UN I-FAC-FV、EFV和EFV-1.2同时计算甲醇、乙醇、苯等溶剂与PDM S、PS、P IB等聚合物组成的聚合物溶液体系的溶剂活度,并与实验数据进行比较,平均偏差分别为6.24%、9.30%、7.56%和8.82%。结果表明,EFV模型在多数体系中优于UN IFAC-FV模型。对15种体系预测结果显示EFV-λ(λ=0.95)总体平均偏差最小。The linear mixed rule for molar volume and free-volume was modified to derive our present model EFV-λ. An adjustable parameter lambda close to unity was introduced in our model for improved results, and the proposed model goes back to the original EFV equation when the lambda is set to unity. The applicability of this equation was further investigated by calculating solvent activities in polymer solutions in comparison with other three free-volume related thermodynamic models, e. g. , UNIFAC-FV, EFV and EFV-1.2. The average deviation of these calculated results from the experimental values for these solvent activities in the polymer solutions is 9.30% for UNIFAC-FV, 7. 56% for EFV, 8.82% for EFV-1.2, 6. 24% for EFV-/l for 15 binary polymer-solvent systems. It is shown that this modified model yields better results for most systems considered, Of these models invorved in this study, EFV-λ is the best one in terms of the AAD and the stability of calculation.

关 键 词：Entropic—FV模型 组分活度 聚合物溶液 UNIFAC—FV模型 

分 类 号：O631.4[理学—高分子化学]