化工学报 ›› 2014, Vol. 65 ›› Issue (3): 792-796.DOI: 10.3969/j.issn.0438-1157.2014.03.004

• 热力学 • 上一篇    下一篇

烃类水合物导热特性的分子动力学模拟

万丽华1,2, 梁德青1,2, 关进安1,2   

  1. 1 中国科学院广州能源研究所, 广东 广州 510640;
    2 中国科学院可再生能源与天然气水合物重点实验室, 广东 广州 510640
  • 收稿日期:2013-06-26 修回日期:2013-12-14 出版日期:2014-03-05 发布日期:2014-03-05
  • 通讯作者: 梁德青
  • 作者简介:万丽华(1976—),女,博士,副研究员。
  • 基金资助:

    国家自然科学基金项目(51106163, 51206169);中国科学院知识创新工程(KGZD-EW-301);国家自然科学基金-广东省联合基金项目(U0933004)。

Characteristic of thermal conduction in hydrocarbon hydrates using molecular dynamics method

WAN Lihua1,2, LIANG Deqing1,2, GUAN Jin'an1,2   

  1. 1 Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, Guangdong, China;
    2 Key Laboratory of Renewable Energy and Gas Hydrate, Chinese Academy of Sciences, Guangzhou 510640, Guangdong, China
  • Received:2013-06-26 Revised:2013-12-14 Online:2014-03-05 Published:2014-03-05
  • Supported by:

    supported by the National Natural Science Foundation of China (51106163, 51206169), the Knowledge Innovation Program in Chinese Academy of Science (KGZD-EW-301) and the National Natural Science Foundation of China-Guangdong (U0933004).

摘要: 采用分子动力学模拟方法Green-Kubo理论计算了263.15 K、3 MPa,sⅠ乙烷水合物、乙烯水合物的导热,给出密度和热导率值。从主客体分子和晶体结构(致密性、规整程度)对导热的影响等角度研究了烃类水合物(甲烷水合物、乙烷水合物、乙烯水合物)导热的特性。结果显示化学性质相似、分子量相差不大的烃类形成的水合物,其导热具有相似的温度压力依赖关系和晶体结构相关关系。对于sⅠ型水合物,水分子对水合物导热的影响远远超过客体分子对导热的影响。水合物的分子量越大,水合物密度越大,热导率越大。水合物晶体越致密、晶格越规整,热导率越大。

关键词: 水合物, 热传导, 分子模拟, Green-Kubo理论, 晶体结构, 分子量, 规整程度

Abstract: Equilibrium molecular dynamics simulations and the Green-Kubo method are used to the sⅠ hydrates of methane, ethane and ethene to study their thermal conduction at temperature 263.15 K and pressure 3 MPa. Thermal conductivities and mean densities of the hydrates are obtained. Characteristics of thermal conduction in hydrates of hydrocarbon such as methane, ethane or ethene are studied for the effects of host and guest molecules and compactness and regularity of the crystal lattice on thermal conduction. The results show that thermal conduction is similar for the hydrocarbon hydrates that resembles chemically with indistinct difference in molecular weight. The thermal conduction of these hydrocarbon hydrates has similar temperature and pressure dependence and similar crystal structure correlation. The influence of water on thermal conductivity of sⅠ gas hydrates goes far beyond the effect of guest molecules on it. With higher mean molecular weight in hydrates, higher densities are more conducive to enhance the thermal conductivity. More compact crystal lattices improve thermal conductivities. With more regular lattice structures, phonon mean free paths are longer, so that the thermal conductivity of hydrate increases.

Key words: hydrate, heat conduction, molecular simulation, Green-Kubo method, lattice structures, molecular weight, regularity of crystal lattice

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