摘要
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.
出处
《化工时刊》
CAS
2009年第4期14-16,共3页
Chemical Industry Times
基金
国家自然科学基金(50573063)
高等学校博士点专项基金(20050384013)
关键词
聚酰胺酰亚胺
分子动力学
分子模拟
polyamide -imide molecular dynamics molecular simulation
