用COMPASS分子力场对一种具有特殊结构的聚酰胺酰亚胺(PAI)分子体系进行了分子模拟。先运用密度泛函理论(dfT)方法(PW 91)研究了PAI单体的几何结构和电子结构,模拟结果表明,单体结构非平面。然后建立了非晶型的PAI周期性结构,运用分子动力学和分子力学法对其热性能、溶解性能和机械性能进行了研究。One polyamide-imide with typical structure was simulated using the COMPASS force field in this work.The geometry and electronic structure of the repeating unit of the polyamide-imide were first studied in terms of DFT theory.The results show that the polyamide-imide being studied is not in a plane.The amorphous model of polyamide-imide was then generated under periodic boundary conditions,its thermodynamic properties,solubility parameters and mechanic properties were thus studied.国家自然科学基金(50573063);高等学校博士点专项基金(20050384013
