SiO2对甲烷水合物生成初期热导率的影响
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国家自然科学基金(51906018)


Effect of SiO2 on thermal conductivity of methane
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    摘要:

    针对目前多孔介质在甲烷水合物生成过程中微观导热机理研究的不足,基于SiO2组成的多孔介质缝隙模型,提出采用分子动力学方法进行模拟研究。根据模拟体系的微观结构,采用平衡态分子动力学(equlibrium molecular dynamics,EMD)方法和非平衡态分子动力学(nonequilibrium molecular gynamics,NEMD)方法研究均相溶液在SiO2缝隙内的热导率变化过程,分析SiO2完整缝隙和缺陷缝隙分子构象图和密度分布云图,获得SiO2对甲烷水合物生成初期热导率的影响规律,并进行微观机理分析。结果表明,采用EMD方法得到含SiO2缝隙的均相溶液热导率均值为0.53 W/(m·K),均相溶液的热导率为0.74 W/(m·K);采用NEMD方法得到均相溶液、完整SiO2缝隙、缺陷SiO2缝隙的热导率分别为0.986、0.581和0.439 W/(m·K)。采用EMD方法和NEMD方法均验证了SiO2缝隙的存在有利于甲烷水合物的生成和储存,热导率模拟值均接近实验测量值,含有缝隙的SiO2可明显降低模拟体系的热导率,有利于甲烷水合物的生成和储存。

    Abstract:

    In view of the lack of research on the microscopic thermal conductivity mechanism in the formation of methane hydrate in porous media, a molecular dynamics method was proposed to simulate the porous media gap model composed of SiO2. According to the microstructure of the simulated system, EMD method and NEMD method were proposed to study the thermal conductivity change process of the homogeneous solution in the SiO2 gap, and the molecular conformation diagram and density distribution cloud diagram of SiO2 intact gap and defect gap were analyzed. The influence law of SiO2 on the thermal conductivity in the initial stage of methane hydrate formation was obtained and the microscopic mechanism was analyzed. The results show that the mean thermal conductivity of the homogeneous solution with SiO2 gap obtained by EMD method is 0.53 W/(m·K), and that of the homogeneous solution is 0.74 W/(m·K). The thermal conductivity of homogeneous solution, intact SiO2 gap and defective SiO2 gap obtained by NEMD method is 0.986, 0.581 and 0.439 W/(m·K), respectively. The EMD method and NEMD method are used to verify that the existence of SiO2 gaps is conducive to the formation and storage of methane hydrate, and the simulated thermal conductivity values are close to the measured values. SiO2 containing gaps can significantly reduce the thermal conductivity of the simulated system, which is conducive to the formation and storage of methane hydrate.

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刘远超,赵婷婷,刘新昊,王原宁. SiO2对甲烷水合物生成初期热导率的影响[J].河北科技大学学报,2025,46(1):60-66

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  • 收稿日期:2024-07-07
  • 最后修改日期:2024-09-28
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  • 在线发布日期: 2025-01-17
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