摘要
以胡英等人的密堆积双重格子模型为基础，建立了一个新的高分子溶液汽液平衡预测的基团贡献方法。模型由三部分构成：混合熵和自由体积的贡献，ｖａｎｄｅｒＷａａｌｓ相互作用能的贡献和氢键等特殊相互作用能的贡献。其中大部分参数可以根据纯物质性质或现有的基团贡献法计算得到，高分子和溶剂链节间的交叉氢键相互作用参数实现了基团化。由现有文献数据关联得到了１０个高分子基团和１０个溶剂基团间的基团相互作用参数。对高分子溶液的汽液平衡和溶剂在高分子中的无限稀释活度系数预测结果取得了令人满意的效果，比现有文献方法优越。
Based on Hu et al.′s close packed double lattice model, a new group contribution method for the prediction of phase equilibria of polymer solutions has been developed which includes entropy contribution, van der Waals energy contribution and oriented interaction contribution. The free volume contribution to the mixing Helmholtz function is calculated by replacing the volume fraction with free volume fraction. The interchange energy contributed by van der Waals interaction are calculated from the dispersion and polar terms of Hansen′s solubility parmeters. The oriented interaction parameters of pure components are obtained from the hydrogen bonding term of Hansen′s solubility parameters. Remanent oriented interaction parameters between the segments of polymer and solvent are calculated by group contribution method. The group interaction parameters between ten polymer groups and same many solvent groups are determined by experimental data of vapor liquid equilibrium of polymer solutions and infinite diluted activity coefficients of solvent in polymer. A satifactory predicted results which is more better than other existing group contribution method can be obtained.
出处
《高校化学工程学报》
EI
CAS
CSCD
北大核心
1997年第3期231-237,共7页
Journal of Chemical Engineering of Chinese Universities
基金
国家自然科学基金
关键词
基团贡献
高分子溶液
汽液平衡
分子热力学模型
Group contribution, Polymer solution, Vapor liquid equilibrium, Infinite diluted activity coeffieient, Molecular thermodynamics model
