摘要
采用分子动力学模拟研究了温度对奥克托今（HMx）在二甲亚砜（DMSO）溶剂中结晶的影响。计算了278—378K温度范围内DMSO和HMX的扩散系数、HMX与DMSO分子间结合能。模拟了298K下HMx在DMSO溶液中的成核过程。结果表明，HMX与DMSO分子间相互作用主要为范德华力与静电力。358K时二者的结合能最小为20246kJ·mol^-1，此时HMX分子最易成核，成核导致HMx的扩散系数下降。
The effect of temperature on the crystallization of cyclotetramethylene tetranitramine （HMX） in dimethylsulfoxide （DMSO） solvent was investigated by molecular dynamics simulation. The diffusion coefficients of DMSO and HMX and binding energy between HMX and DMSO were calculated in 278 -378 K. The process of nucleus formation of HMX was simulated at 298 K. The results show that the interaction force between HMX and DMSO is ascribed to the van der Waals＇force and electrostatic force. The HMX molecular nucleation most easily takes place at 358 K. The nucleation makes the diffusion coefficient of HMX decrease.
出处
《含能材料》
EI
CAS
CSCD
北大核心
2013年第5期589-593,共5页
Chinese Journal of Energetic Materials
基金
国家自然科学基金资助(批准号:11176029)
西南科技大学研究生创新基金(12ycjj)资助
关键词
物理化学
奥克托今(HMX)
分子动力学模拟
结晶
扩散系数
结合能
physical chemistry
I-IMX
molecular dynamics simulation
crystallization
diffusion coefficient
binding energy
