Abstract

Results of ab initio molecular-dynamic investigation of the electronic and thermophysical properties of methane hydrate with cubic structure sI are represented. The simulation results for specific heat at constant volume and density are in good agreement with experimental data. The temperature dependences of the electronic properties of methane hydrate (including Fermi energy level and width and edges of the band gap) are determined based on analysis of the density of electronic states. For an empty hydrate framework (aqueous clathrate framework), the spectra of electron energy E(k) along the M–X, X–Γ, Γ–M, and Γ–R directions are calculated. It is established that the presence of CH₄ molecules in the aqueous clathrate increases the hydrate Fermi energy from 2.4 to 3.0 eV.

中文翻译：

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天然气水合物的电子和热物理性质：从头算模拟结果

摘要

表示了从头开始对具有立方结构sI的甲烷水合物的电子和热物理性质进行分子动力学研究的结果。恒定体积和密度下比热的模拟结果与实验数据吻合良好。甲烷水合物电子特性（包括费米能级以及带隙的宽度和边缘）的电子特性与温度的关系是基于对电子态密度的分析确定的。对于一个空的水合物骨架（水包合物骨架），计算了沿MX，X-Γ，Γ-M和Γ-R方向的电子能量E（k）的光谱。确定存在CH ₄ 包合物水溶液中的分子将水合物费米能从2.4增加到3.0 eV。