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甲烷水合物导热机理的分子动力学模拟
Authors
万丽华
关进安
吴能友
梁德青
Publication date
1 January 2012
Publisher
Abstract
甲烷水合物导热系数是甲烷水合物勘探、开采、储运以及其他应用过程中一个十分重要的物理参数.我们采用平衡分子动力学(EMD)方法Green-Kubo理论计算温度203.15~263.15K、压力范围3~100MPa、晶穴占有率为0~1的sI甲烷水合物的导热系数,采用的水分子模型包括TIP4P、TIP4P-Ew、TIP4P-FQ、TIP4P/2005、TIP4P/Ice.研究了主客体分子、外界温压条件等对甲烷水合物导热性能的影响.研究结果显示甲烷水合物的低导热性能由主体分子构建的sI笼型结构决定,而客体分子进入笼型结构后,使得笼型结构导热性能增强,同时进入笼型结构的客体分子越多,甲烷水合物导热性能越强.研究结果还显示在高温区域(T〉TDebye/3)内不同温度作用下,所有sI水合物具有相似的导热规律.压力对导热系数有一定影响,尤其是在较高压力条件下,压力越高,导热系数越大.而在不同温度和不同压力作用过程中,密度的改变对导热系数的增大或减小几乎没有影响
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Institutional Repository of GuangZhou Institute of Energy Conversion, CAS
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oai:ir.giec.ac.cn:344007/20972
Last time updated on 05/12/2019
Institutional Repository of GuangZhou Institute of Energy Conversion, CAS
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:ir.giec.ac.cn:344007/30701
Last time updated on 04/12/2021
Institutional Repository of GuangZhou Institute of Energy Conversion, CAS
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:ir.giec.ac.cn:344007/20974
Last time updated on 05/12/2019