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含能材料  2013 

HMX溶液结晶的分子动力学模拟

DOI: 10.3969/j.issn.1006-9941.2013.05.006

Keywords: 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

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Abstract:

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。

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