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运用分子动力学模拟(MD)对典型的二元聚酰亚胺(PI)结构(BTDA-MDA)的溶解度参数(δ)进行模拟,考察了力场、分子间作用力、重复单元数和链根数对模拟结果的影响,确定了计算溶解度参数的最佳模拟参数。在二元PI溶解度参数模拟的基础上,对12种不同三元PI结构的溶解度参数进行模拟,基于与酰胺溶剂分子(DMF、DMAc)溶解度参数差值(|Δδ|)≥2(J/cm3)1/2的原则对三元PI结构进行筛选,制备耐溶剂的PI膜,并测试其在酰胺溶剂中的溶胀度。结果表明,制备的几种PI膜具有较好的耐溶剂性,说明分子动力学模拟对膜材料的筛选具有一定的指导意义。
Abstract：The solubility parameter of a binary polyimide(PI, BTDA-MDA) was calculated by molecule dynamics simulation. The effects of force field, non-bond parameters, repeat units and number of chains on the simulation results were investigated, and the optimum parameters were determined for calculation of solubility parameter. The solubility parameters of 12 different ternary polyimides were simulated and calculated. Several polyimides with suitable structures were selected for preparation of amide-resistant membranes, when the absolute value of the difference of solubility parameters between polyimide and amide solvents(DMF, DMAc) was more than 2(J/cm3)1/2. Furthermore, the results of swelling degree tests indicated that the prepared PI membranes had superior resistance to amide solvents. The experimental results demonstrated that molecular dynamics simulation was a good guideline for selection of solvent-resistant PI membranes.
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基本信息:
DOI：10.16026/j.cnki.iea.2015030221
中图分类号:O633.2
引用信息:
[1]汪锦,郭猛,徐荣,等.基于溶解度参数模拟的耐溶剂型PI膜材料的筛选[J].离子交换与吸附,2015,31(03):221-229.DOI:10.16026/j.cnki.iea.2015030221.
基金信息:
国家自然科学基金(21276029);; 江苏省自然科学基金(BK20131142)