Dissociation of methane under high pressure

Gao G.; Oganov A.R.; Ma Y.; Wang H.; Li P.; Li Y.; Iitaka T.; Zou G.

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Dissociation of methane under high pressure

机译：高压下甲烷的离解

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Methane is an extremely important energy source with a great abundance in nature and plays a significant role in planetary physics, being one of the major constituents of giant planets Uranus and Neptune. The stable crystal forms of methane under extreme conditions are of great fundamental interest. Using the ab initio evolutionary algorithm for crystal structure prediction, we found three novel insulating molecular structures with P _(21)_(21)_(21), Pnma, and Cmcm space groups. Remarkably, under high pressure, methane becomes unstable and dissociates into ethane (C_2 H _6) at 95 GPa, butane (C_4 H10) at 158 GPa, and further, carbon (diamond) and hydrogen above 287 GPa at zero temperature. We have computed the pressure-temperature phase diagram, which sheds light into the seemingly conflicting observations of the unusually low formation pressure of diamond at high temperature and the failure of experimental observation of dissociation at room temperature. Our results support the idea of diamond formation in the interiors of giant planets such as Neptune.

机译：甲烷是自然界中极为丰富的极其重要的能源，并且在行星物理学中起着重要作用，是巨型天王星和海王星的主要成分之一。甲烷在极端条件下的稳定晶型具有重大的基础意义。使用从头算进化算法进行晶体结构预测，我们发现了三种新颖的具有P _（21）_（21）_（21），Pnma和Cmcm空间群的绝缘分子结构。值得注意的是，在高压下，甲烷变得不稳定，并在95 GPa下分解为乙烷（C_2 H _6），在158 GPa下分解为丁烷（C_4 H10），并且在零温度下分解为287 GPa以上的碳（金刚石）和氢。我们已经计算出了压力-温度相图，这为看似矛盾的高温钻石异常低的地层压力和室温下解离的实验观察提供了线索。我们的结果支持在海王星等巨型行星内部形成钻石的想法。

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《The Journal of Chemical Physics》 |2010年第14期|共5页
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Gao G.; Oganov A.R.; Ma Y.; Wang H.; Li P.; Li Y.; Iitaka T.; Zou G.;
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1. Experimental Gas Hydrate Dissociation Pressures for Pure Methane in Aqueous Solutions of MgCl_2 and CaCl_2 and for a(Methane + Ethane)Gas Mixture in an Aqueous Solution of(NaCl + MgCl_2) [J] . Zadjia Atik, Christoph Windmeier, Lothar R.Oellrich Journal of Chemical and Engineering Data: the ACS Journal for Data . 2006,第5期

机译：MgCl_2和CaCl_2水溶液中的纯甲烷以及（NaCl + MgCl_2）水溶液中的（甲烷+乙烷）气体混合物的实验气体水合物分解压力
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机译：一维和二维热解主方程模型的解：低压极限下的甲烷解离
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机译：甲烷压力升高对甲烷水合物分解的影响
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机译：利用巨型压力盒监测甲烷水合物含砂离解过程中的P波速度监测
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机译：自动化高压通量量热仪的研制及其在甲烷水合物分解热测量中的应用。
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机译：飞秒X射线强脉冲电离的碘甲烷和氟甲烷分子的离解电荷转移
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机译：高压极限下的单模分解率理论及其在甲烷和乙烷解离的应用
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机译：广义自动高压热流量热仪的研制及其在测定甲烷水合物解离和水合物数中的应用

Dissociation of methane under high pressure

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