The equation of states (EOS) that correlates the pressure, volume and temperature (PVT) of detonation products is indispensable in the numerical modeling of blasting performances of energetic materials. Based on extensive molecular dynamics simulations on the mixtures of CO₂, H₂O, N₂, CO and H₂, which are the main components of detonation products of cyclotetramethylene tetranitramine (HMX), the relation of pressure with density, temperature and composition is derived in the range of 1.4–2.2 g/cm³ for density, 3000–4400 K for temperature and 8–40 GPa for pressure. The proposed EOS exhibits good general applicability under the studied conditions and reasonable agreement with the experimentally established Becker–Kistiakowsky–Wilson (BKW) equation. Although several approximations are applied in the computations and some deviations remains, it suggests an effective and feasible approach to establish the EOS for detonation products of energetic materials by means of molecular modeling.

中文翻译：

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分子动力学模拟快速估算环四亚甲基四硝胺爆炸产物的压力

与爆轰产物的压力、体积和温度 (PVT) 相关的状态方程 (EOS) 在含能材料爆破性能的数值建模中是必不可少的。基于对环四亚甲基四硝胺 (HMX) 爆炸产物的主要成分CO ₂、H ₂ O、N ₂、CO 和 H ₂混合物的广泛分子动力学模拟，研究了压力与密度、温度和组成的关系在 1.4–2.2 g/cm ^{3范围内得出}密度，温度 3000–4400 K，压力 8–40 GPa。所提出的 EOS 在所研究的条件下表现出良好的普遍适用性，并且与实验建立的 Becker-Kistiakowsky-Wilson (BKW) 方程具有合理的一致性。尽管在计算中应用了几个近似值并且仍然存在一些偏差，但它提出了一种有效且可行的方法来通过分子建模建立含能材料爆轰产物的 EOS。