The decomposition of dodecahedron and tetrakaidecahedron in methane hydrate is studied by molecular dynamics simulation. For each single cage‐like structure, the decomposition is divided into three stages according to the different characteristics in each stage. The interaction from each part of the system to the single cage‐like structure is analyzed. The feature of hydrogen bond and the transformation in vibration density of states of oxygen during decomposition are investigated. The influences of heat flow disturbance and different initial temperature are estimated. The results show that for two different size structures, the time required by each stage is different. However, the percentage of residual hydrogen bond basically keeps the same. When decomposing, the total interaction energy to the cage‐like structure increases and the vibration density of states of oxygen in cage‐like structure converts more similar to that in liquid water. It suggests that heat flow disturbances and higher initial temperature may exacerbate the decomposition of single cage‐like structure.

中文翻译：

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甲烷水合物中十二面体和四十二面体结构的分解动力学

通过分子动力学模拟研究了十二面体和四十二面体在甲烷水合物中的分解。对于每个单个笼状结构，根据每个阶段的不同特征将其分解为三个阶段。分析了系统各部分与单个笼状结构的相互作用。研究了分解过程中氢键的特征和氧态振动密度的变化。估算了热流扰动和不同初始温度的影响。结果表明，对于两个不同大小的结构，每个阶段所需的时间是不同的。然而，残余氢键的百分比基本保持相同。分解的时候 笼状结构的总相互作用能增加，而笼状结构中氧态的振动密度转换得与液态水中的振动密度更相似。这表明热流扰动和较高的初始温度可能会加剧单个笼状结构的分解。