含能材料Issue(5)：588-593,6.DOI:10.3969/j.issn.1006-9941.2014.05.003
HTPE/增塑剂共混体系相容性的分子动力学模拟
Molecular Dynamics Simulation on the Compatibilities of HTPE/Plasticizer Mixtures
摘要
Abstract
The compatibilities of hydroxyl-terminated polytrher( HTPE)with dibutyl phthalate( DBP),dioctyl sebacate( DOS), diethyl phthalate(DEP)and the glass transition temperatures of the HTPE-plasticizer mixed systems were studied by molecular dynamics simulation method. Results show that by analyzing the binding energy,radial distribution function and glass transition temperature,the compatibility of the mixed system with the plasticizer which contains intermolecular hydrogen bonds could be evaluated. The compatibility of HTPE with the plasticizer is in the order:HTPE /DBP>HTPE /DOS>HTPE /DEP. The glass transition temperatures of HTPE,HTPE /DBP,HTPE /DOS and HTPE /DEP obtained from the relationship of temperature and specific volume are 190. 26,176. 30,168. 82K and 178. 33 K,respectively.关键词
物理化学/端羟基聚醚(HTPE)/增塑剂/相容性/分子动力学模拟Key words
physical chemistry/hydroxyl-terminated polyether(HTPE)/plasticizer/compatibility/molecular dynamics simulation分类
军事科技引用本文复制引用
蔡贾林,郑申声,郑保辉,罗观..HTPE/增塑剂共混体系相容性的分子动力学模拟[J].含能材料,2014,(5):588-593,6.基金项目
中国工程物理研究院科技发展基金 （）
