文献类型：期刊文献

中文题名：基于COSMO-SAC模型计算聚合物的溶解度参数

英文题名：Calculation of Solubility Parameters of Polymers Based on COSMO-SAC Model

作者：朱正浩[1];许振良[1];魏永明[1];许海涛[1]

机构：[1]华东理工大学膜科学与工程研发中心化学工程联合国家重点实验室,上海200237

年份：2015

卷号：28

期号：3

起止页码：234

中文期刊名：功能高分子学报

外文期刊名：Journal of Functional Polymers

收录：CSTPCD;;北大核心:【北大核心2014】；CSCD:【CSCD2015_2016】；

基金：2013年国家新材料研发及产业化专项(20132548);上海市科技攻关计划(13521102000)

语种：中文

中文关键词：溶解度参数;COSMO-SAC模型;Flory-Huggins相互作用参数;聚合物膜材料

外文关键词：solubility parameter; COSMO-SAC model; Flory-Huggins interaction parameter; polymeric membrane materials

摘要：基于COSMO-SAC模型计算了几类聚合物膜材料与不同溶剂间的Flory-Huggins相互作用参数,利用溶解度参数与相互作用参数间的关系,分别通过线性拟合和最小二乘法获得了Hildebrand溶解度参数和Hansen溶解度参数。与文献值比较,Hildebrand溶解度参数计算结果的相对偏差区间为2.44%~17.31%,平均相对偏差为10.13%。当校正因子α=0.6时得到的Hansen溶解度参数相对偏差较小（6.64%）,偏差区间为1.66%~13.60%;而α=1时得到的Hansen溶解度参数相对偏差较大（12.62%）,偏差区间为5.56%~19.77%;α=0.6时得到的色散分量和偶极分量相对偏差较小,但氢键分量相对偏差较大。
Several Flory-Huggins interaction parameters between polymeric membrane materials and different solvents were calculated based on COSMO SAC model. The Hildebrand solubility parameter and the Hansen solubility parameter were obtained based on the relationship between solubility parameter and interaction parameter, which were calculated by linear fitting and least square methods respectively. Compared with bibliography data, the calculated results of Hildebrand solubility parameter witnessed rela- tive deviations from 2.44~ to 17.31 ~/00, with an average of 10.13~. The relative deviations became smal- ler （ranging from 1.66o//oo to 13. 600/oo with an average of 6.64G） when correction factor ~ was 0.6. When correction factor was 1, the relative deviations of Hansen solubility parameter were comparatively larger, ranging from 5.56~//00 to 19.77~ with an average of 12.62O/oo. The relative deviations of the dispersion and dipole components were smaller but the relative deviation of the hydrogen bond component was bigger, when correction factor was 0.6.