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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。
The solubility parameters (δ) of a typical binary polyimide (PI) structure (BTDA-MDA) were simulated by molecular dynamics simulation (MD). The effects of the force field, the intermolecular force, the number of repeating units and the chain Root number on the simulation results, to determine the best simulation parameters to calculate solubility parameters. Based on the simulation of binary PI solubility parameters, the solubility parameters of 12 different ternary PI structures were simulated. Based on the difference of the solubility parameter (| Δδ |) ≥2 (DMF / DMAc) ) 1/2 of the principle of tripartite PI structure screening, preparation of solvent-resistant PI film, and its degree of swelling in the amide solvent. The results show that the prepared PI films have good solvent resistance, indicating that the molecular dynamics simulation of membrane material screening has some guiding significance.