基于COSMO-SAC模型计算聚合物的溶解度参数

Calculation of Solubility Parameters of Polymers Based on COSMO-SAC Model

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.