不同温度下RDX晶体力学性能的MD模拟

Molecular Dynamics Simulation of Elastic Properties on RDX Crystal at Different Temperatures

为探讨单体炸药RDX的静态力学性能随温度变化的规律,用分子动力学(MD)方法和COMPASS力场,在等温等压系综下,对其作多种温度(195～445K)下的周期性模拟计算,由静态力学分析求得弹性系数、模量和泊松比。结果表明,在195～345K时,体系的刚性和弹性随温度的增加而下降;但当温度达到345K时,体系的刚性和弹性几乎不变。

In order to explore the change rule of static mechanical properties of cyclotrimethylene trinitranmine （RDX） with temperature, periodic simulation calculation at NPT ensemble in multi-temperatures is carried out with molecular dynamics method and compass force field. Their elastic coefficients, moduli, Poisson＇s ratios were obtained from analysis of static machanics. The results show that in the temperature range of 195 K to 345 K,with increasing temperature, the elasticity and flexibility of RDX decrease. When the temperature rise to 345K, the elasticity and flexibility of RDX remain almost unchanged.