Phase transition and chemical decomposition of shocked CO-N2 mixture.
Phase transition and chemical decomposition of shocked CO-N2 mixture.
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DOI：
10.1063/1.4734867
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发表时间：
2012-08
期刊：
影响因子：
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通讯作者：
Guan-Hou. Chen;Xiaoxu Jiang;Xinlu Cheng;Hong Zhang
中科院分区：
文献类型：
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作者：
Guan-Hou. Chen;Xiaoxu Jiang;Xinlu Cheng;Hong Zhang
采用基于含色散修正的密度泛函理论（DFT-D）的量子分子动力学模拟方法，研究了极端条件下液态CO-N（2）混合物的热物理性质.密度泛函理论（DFT）方法显着高估的压力相比，DFT-D。结果表明，货车德瓦耳斯（vdW）相互作用有一个负的贡献的压力，并倾向于减少高估的平衡体积。我们还证明了Hugoniot曲线的负斜率可能是由离解能的吸收和组成的不确定性引起的。随着密度和温度沿Hoguniot曲线沿着增加，该系统似乎经历了连续的过渡，并提供了一组丰富得多的解离产物。讨论了游离碳、氧原子对氮分子的影响。
Using quantum molecular dynamics simulations based on density functional theory including dispersion corrections (DFT-D), we have studied the thermophysical properties of liquid carbon monoxide and nitrogen (CO-N(2)) mixture under extreme conditions. Density functional theory (DFT) method significantly overestimates the pressure as compared to DFT-D. It is demonstrated that the van der Waals (vdW) interaction has a negative contribution to the pressure and tends to reduce the overestimation of the equilibrium volume. We also demonstrate that a negative slope of Hugoniot curve could possibly be caused by both the absorption of dissociation energy and the uncertainties in composition. As density and temperature increase along the Hoguniot curve, the system appears to undergo a continuous transition and provides for a much richer set of dissociation products. The influence of dissociated carbon and oxygen atoms on nitrogen molecules is also discussed.