纯TATB及其爆轰产物Hugoniot曲线的微观计算
Microscopic calculations of Hugoniot curves of neat TATB and of its detonation products
摘要：
我们使用原子模拟工具计算了纯TATB及其爆轰产物混合物的Hugoniot曲线。为了计算Hugoniot状态，我们调整了我们的“平均采样约束”（SCA）方法（Maillet et al.，Applied Math.Research eXpress 2008，2009）进行蒙特卡罗模拟。对于纯TATB，我们表明Rai提出的势（Rai et al.，J.Chem.Phys.129，2008）不足以准确地预测Hugoniot曲线，并且需要对其参数进行一些优化。关于爆轰产物，使用特定的RxMC方法计算化学平衡下的热力学性质（Bourasseau等人，Phys.Chem.Chem.Phys.13，2011），考虑到流体混合物中碳簇的存在。我们表明，这种明确的描述的固相浸没在流体相修改的化学平衡。
英文摘要：
We compute the Hugoniot curves of both neat TATB and its detonation products mixture using atomistic simulation tools. To compute the Hugoniot states, we adapted our "Sampling Constraints in Average" (SCA) method (Maillet et al., Applied Math. Research eXpress 2008, 2009) to Monte-Carlo simulations. For neat TATB, we show that the potential proposed by Rai (Rai et al., J. Chem. Phys. 129, 2008) is not accurate enough to predict the Hugoniot curve and requires some optimization of its parameters. Concerning detonation products, thermodynamic properties at chemical equilibrium are computed using a specific RxMC method (Bourasseau et al., Phys. Chem. Chem. Phys. 13, 2011) taking into account the presence of carbon clusters in the fluid mixture. We show that this explicit description of the solid phase immersed in the fluid phase modifies the chemical equilibrium.
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