Molecular Dynamics Simulation on Binding Energies and Mechanical Properties of HTPB and Different Crystal Faces of Al

被引：14

作者：

Fu Yi-Zheng ^{[1
]}

Liu Ya-Qing ^{[1
]}

Mei Lin-Yu ^{[1
]}

Lan Yan-Hua ^{[1
]}

机构：

[1] N Univ China, Res Ctr Engn Technol Polymer Composites Shanxi Pr, Taiyuan 030051, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2009年 / 25卷 / 01期

关键词：

Hydroxy-terminated polybutadiene; Molecular dynamics simulation; Mechanical property; Polymer; TATB;

D O I：

10.3866/PKU.WHXB20090134

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The binding energies and mechanical properties of the interface layer constructed by hydroxy-terminated polybutadiene(HTPB) and different crystal faces (001, 011, 221) of Al at 250, 300, 350, 400, 450 K were simulated by molecular mechanics (MM) and molecular dynamics (MD) with COMPASS force field. The simulation results showed that the (011) surface had the greatest binding energy at 400 K. The order from superior to inferior of the mechanical properties is as follows: (011)>(221)>(001), and the higher the binding energy, the better the mechanical property.

引用

页码：187 / 190

页数：4

共 25 条

[1]

*ACC INC, 2004, MAT STUDIO 3 0

[2]

Allen M P., 1987, Computer Simulation of Liquids, P78

[3] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].