火炸药学报2016，Vol.39Issue(5)：69-73,5.DOI:10.14077/j.issn.1007-7812.2016.05.011
固体推进剂组分相容性的分子动力学模拟
Molecular Dynamic Simulation on Compatibility of Components in Solid Propellants
摘要
Abstract
The properties and compatibilities of solid propellant components 1,2,4-butanetriol trinitrate (BTTN), nitroglycerine (NG), cyclotetramethylenete-tranitramine (HMX), hydroxyl-terminated polybutadiene (HTPB), dioctyl sebacate (DOS) and ethyl centralite (EC) were studied by molecular dynamic simulation. In the COMPASS force field, the binding energy, cohesion energy density, solubility parameter of above-mentioned compounds and their blended systems and Flory-Huggins interaction parameter between the molecules of the blended systems were simulated and calculated. The compatibility between the propellant components was predicted by comparing the solubility parameter difference(Δδ) and Flory-Huggins interaction parameters etc. The nature of interaction between the molecules of components of mixed materials was revealed by analyzing the binding energy. The results show that BTTN and NG are compatible with EC,HTPB and DOS are a compatible system, and HTPB/NG, HMX/BTTN and HMX/NG systems are incompatible.关键词
固体推进剂/相容性/分子动力学模拟/结合能/溶度参数Key words
solid propellant/compatibility/molecular dynamic simulation/binding energy/solubility parameter分类
军事科技引用本文复制引用
王欢,孙治丹,张常山,居学海..固体推进剂组分相容性的分子动力学模拟[J].火炸药学报,2016,39(5):69-73,5.基金项目
江苏省普通高校研究生科研创新计划(150214) （150214）
南京理工大学化工学院博士/博士后创新培育专项 （）
