摘要
用常压分子动力学模拟和固定晶胞能量最小化计算程序,以及构型和能量分析研究了无定型玻璃态聚合物双酚—A—聚碳酸酯(BPA-PC)的塑性变形。计算结果和"势能面理论"架构吻合,此理论将塑性转换解释成"理想结构"之间的相互交叉和塌陷。本方法可以在晶胞尺度有限、高压缩比和低温下对聚合物材料进行模拟,密度、杨氏模量、屈服应变、屈服应力、激化能、激化体积都与BPA-PC的实验数据吻合。
The paper studied the plastic deformation of amorphous glassy bis-phenol-A-polycarbonate （BPA-PC）based on a viable computational procedure which combines constant-stress molecular dynamics simulations and fixed-cell energy minimizations, followed by kinetic, configurational and energy analyses. It is shown that the computational results can be accounted for ＂potential energy landscape ＂theoretical framework, in which the plastic transition is interpreted as a crossing between and a collapse onto each other of ＂ideal structures.＂ The procedure is valid for the limited size of the simulation cell, the high strain rate, and the fact that the simulation are conducted at low temperature, the values of the density, Young＇s modulus, yield strain, yield stress, activation energy, and activation volume are in fair agreement with the experimental data on BPA-PC.
出处
《胶体与聚合物》
2009年第1期36-40,共5页
Chinese Journal of Colloid & Polymer
关键词
双酚—A—聚碳酸酯
塑性变形
计算机模拟
Bis-phenol- A-polycarbonate
Plastic behavior
Computational Simulation
