CEA, DAM, DIF, F-91297 Arpajon, France.
J Phys Chem B. 2011 Nov 10;115(44):12868-74. doi: 10.1021/jp206890h. Epub 2011 Oct 13.
In the field of detonation science or shock physics, predicting the thermo- dynamic properties and chemical compositions of detonation products of CHON systems (outcome of the decomposition of explosives) over a wide range of temperature and pressure with a very small computational cost is of great importance. Thermochemical codes such as the CARTE code use several methods published in the literature to compute the properties of these CHON systems. In this work, we evaluate the accuracy of the recently improved KLRR perturbation method and we propose a new mixing rule to reduce the fluid mixture to an effective pure fluid. Then, the results obtained with these two contributions are presented.
在爆炸物分解的产物 CHON 体系（爆炸物的分解产物）的热动力学性质和化学成分的广泛温度和压力范围内，以非常小的计算成本进行预测，这在爆轰科学或冲击物理领域非常重要。热化学代码（如 CARTE 代码）使用文献中公布的几种方法来计算这些 CHON 体系的性质。在这项工作中，我们评估了最近改进的 KLRR 摄动方法的准确性，并提出了一种新的混合规则，将流体混合物简化为有效纯流体。然后，展示了这两个贡献的结果。
