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HMX热膨胀系数的分子动力学模拟研究
A MD Simulation Study of the Coefficients of Thermal Expansion for β-HMX Crystal
【摘要】 首先通过分子动力学(MD)模拟考察了COMPASS力场对HMX的适用性。然后通过对β-HMX(4×2×3)超晶胞在常压205～385K温度范围七个不同温度的NPT系综MD模拟,计算出β-HMX晶体晶胞参数的变化,并通过线性拟合求得β-HMX晶体沿不同棱边a、b、c方向的线膨胀系数和它的体膨胀系数,结果与先前的实验和理论工作相符。
【Abstract】 In this paper molecular dynamics(MD)simulation was applied to validate COMPASS force field for HMX.The crystal parameters of β-HMX crystal under atmospheric pressure and at seven different temperatures from 205 to 385 K were then calculated with MD simulation using NPT ensemble for β-HMX(4×2×3)primary simulation cell.Both linear coefficients of thermal expansion(CTEs)in the crystal a,b and c directions and volume CTEs were obtained using linear correlation method.These theoretical calculation results are in agreement with the previous experimental and theoretical data.
【Key words】 physical chemistry； molecular dynamics(MD)； 1,3,5,7-tetranitro-1,3,5,7-tetrazocine(HMX)； force field； coefficients of thermal expansion(CTEs)；
- 【文献出处】 含能材料 ,Chinese Journal of Energetic Materials , 编辑部邮箱 ,2007年06期
- 【分类号】O641.1
- 【被引频次】19
- 【下载频次】391