含能材料
含能材料
함능재료
ENERGETIC MATERIALS
2013年
5期
589-593
,共5页
于海利%段晓惠%谭学蓉
于海利%段曉惠%譚學蓉
우해리%단효혜%담학용
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
物理化學%奧剋託今(HMX)%分子動力學模擬%結晶%擴散繫數%結閤能
물이화학%오극탁금(HMX)%분자동역학모의%결정%확산계수%결합능
physical chemistry%HMX%molecular dynamics simulation%crystallization%diffusion coefficient%binding energy
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278～378 K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298 K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。358 K时二者的结合能最小为20246 kJ · mol-1，此时HMX分子最易成核，成核导致HMX的扩散系数下降。
採用分子動力學模擬研究瞭溫度對奧剋託今（ HMX）在二甲亞砜（ DMSO）溶劑中結晶的影響。計算瞭278～378 K溫度範圍內DMSO和HMX的擴散繫數、HMX與DMSO分子間結閤能。模擬瞭298 K下HMX在DMSO溶液中的成覈過程。結果錶明，HMX與DMSO分子間相互作用主要為範德華力與靜電力。358 K時二者的結閤能最小為20246 kJ · mol-1，此時HMX分子最易成覈，成覈導緻HMX的擴散繫數下降。
채용분자동역학모의연구료온도대오극탁금（ HMX）재이갑아풍（ DMSO）용제중결정적영향。계산료278～378 K온도범위내DMSO화HMX적확산계수、HMX여DMSO분자간결합능。모의료298 K하HMX재DMSO용액중적성핵과정。결과표명，HMX여DMSO분자간상호작용주요위범덕화력여정전력。358 K시이자적결합능최소위20246 kJ · mol-1，차시HMX분자최역성핵，성핵도치HMX적확산계수하강。
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.
