含能材料Issue(5)：594-598,5.DOI:10.3969/j.issn.1006-9941.2013.05.007
NG在聚氨酯中扩散性能的分子动力学模拟
Molecular Dynamics Simulation of the Diffusion Behaviors of NG in Polyurethane
摘要
Abstract
The influences of temperature, content of nitroglycerin( NG) , structure of diisocyanate on the diffusion behaviors of NG in elastomeric polyurethane were investigated by the molecular dynamics method with COMPASS ( Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) force field.The mixed models of NG and different elastomeric polyurethane were also constructed and optimized.The mean square displacement of NG in mixtures was obtained by the molecular dynamics simulation of NPT( constant-temperature, constant-pressure ensemble) and NVT( constant-temperature, constant-volume ensem-ble) .The diffusion coefficients were obtained by the Einstein equation.The results show that the order of magnitude of diffusion coefficients of NG in elastomeric polyurethane reaches 10 -8 cm2 · s-1 , which is in agreement with experiment.The diffusion coefficients increase with the increasing of chain flexibility, and increase slowly when the temperature belows 308 K and then increase quickly.At meanwhile, the diffusion coefficients decrease slowly at first, and quickly when the content of NG exceeds 14%.关键词
高分子化学/聚氨酯弹性体/扩散系数/分子动力学模拟/硝化甘油Key words
polymer chemistry/elastomeric polyurethane/diffusion coefficient/molecular dynamics simulation/nitroglycerine分类
军事科技引用本文复制引用
王晓,姚大虎,白森虎,汪存东,赫玉欣,张玉清..NG在聚氨酯中扩散性能的分子动力学模拟[J].含能材料,2013,(5):594-598,5.基金项目
总装预研规划项目 （）
