PETN、RDX和HMX炸药爆轰参数的数值模拟

用吉布斯自由能最小原理，通过解化学平衡方程组，求解PETN、RDX和HMX炸药爆轰产物系统的平衡组分，计算结果与用BKW和LJD方法计算的结果相近。用自编的程序从碳的石墨相、金刚石相、类石墨液相和类金刚石液相4种相态中确定出炸药爆轰产物中游离碳更可能存在的相态，并用此相态计算碳的吉布斯自由能。以WCA状态方程作为爆轰气相产物的物态方程，对PETN、RDX和HMX炸药爆轰参数作了预言，爆轰CJ点的爆速、爆压和爆温的计算结果与实验值吻合得很好。

Numerical simulation of detonation parameters for PETN, RDX and HMX explosives

The equilibrium compositions of detonation products of PETN, RDX and HMX explosives are calculated by solving chemical equilibrium equations based on minimizing Gibbs free energy. The results are in good agreement with the results obtained based on BKW and LJD equations of state. The Gibbs free energy of carbon is calculated based on the most probable state of dissociated carbon in detonation products, which is determined by distinguishing the following four states of carbon: graphite, diamond, graphitelike and diamondlike.The WCA equation is taken as the equation of state of detonation products, and the detonation properties of PETN, RDX and HMX explosives are calculated. The detonation velocity, pressure and temperature at CJ point are in good agreement with the experimental data.