甲烷水合物热导率分子动力学模拟及分析

采用平衡态分子动力学方法模拟分子甲烷水合物导热性能,结合声子态密度分析甲烷分子和水分子间的能量耦合过程;探究范德华相互作用对热导率温度相关性的影响.结果表明：热导率随着甲烷分子和水分子间范德华相互作用的增强而增大.相互作用的增强令甲烷分子的振动峰值向髙频区域移动,使得甲烷分子与水分子间的振动耦合作用增强,VDOS匹配程度增加,进而增大了甲烷水合物的热导率.髙温下的温度相关性归因于弛豫时间声子的出现导致的非弹性散射,低温下主要受到光学声子模式和低频声子的约束影响.模拟的热导率的温度依赖性与实验结果吻合较好....

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Published in中国石油大学学报（自然科学版） Vol. 40; no. 4; pp. 141 - 145
Main Author 杨德伟 刘雨文 修毓 徐宏国 苑昆鹏 徐哲
Format Journal Article
LanguageChinese
Published 中国石油大学储运与建筑工程学院,山东青岛,266580%中国石化胜利油田分公司滨南采油厂,山东滨州,256600%山东省青岛市黄岛区城市建设局工程建设管理中心,山东青岛,266555 2016
Subjects
分子动力学
声子
热导率
甲烷水合物
methane hydrate
分子动力学
甲烷水合物
phonon
声子
热导率
molecular dynamics
thermal conductivity
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ISSN1673-5005
DOI10.3969/j.issn.1673-5005.2016.04.019

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Abstract 采用平衡态分子动力学方法模拟分子甲烷水合物导热性能,结合声子态密度分析甲烷分子和水分子间的能量耦合过程;探究范德华相互作用对热导率温度相关性的影响.结果表明：热导率随着甲烷分子和水分子间范德华相互作用的增强而增大.相互作用的增强令甲烷分子的振动峰值向髙频区域移动,使得甲烷分子与水分子间的振动耦合作用增强,VDOS匹配程度增加,进而增大了甲烷水合物的热导率.髙温下的温度相关性归因于弛豫时间声子的出现导致的非弹性散射,低温下主要受到光学声子模式和低频声子的约束影响.模拟的热导率的温度依赖性与实验结果吻合较好.
AbstractList TK124; 采用平衡态分子动力学方法模拟分子甲烷水合物导热性能,结合声子态密度分析甲烷分子和水分子间的能量耦合过程;探究范德华相互作用对热导率温度相关性的影响.结果表明:热导率随着甲烷分子和水分子间范德华相互作用的增强而增大.相互作用的增强令甲烷分子的振动峰值向高频区域移动,使得甲烷分子与水分子间的振动耦合作用增强,VDOS匹配程度增加,进而增大了甲烷水合物的热导率.高温下的温度相关性归因于弛豫时间声子的出现导致的非弹性散射,低温下主要受到光学声子模式和低频声子的约束影响.模拟的热导率的温度依赖性与实验结果吻合较好.
采用平衡态分子动力学方法模拟分子甲烷水合物导热性能,结合声子态密度分析甲烷分子和水分子间的能量耦合过程;探究范德华相互作用对热导率温度相关性的影响.结果表明：热导率随着甲烷分子和水分子间范德华相互作用的增强而增大.相互作用的增强令甲烷分子的振动峰值向髙频区域移动,使得甲烷分子与水分子间的振动耦合作用增强,VDOS匹配程度增加,进而增大了甲烷水合物的热导率.髙温下的温度相关性归因于弛豫时间声子的出现导致的非弹性散射,低温下主要受到光学声子模式和低频声子的约束影响.模拟的热导率的温度依赖性与实验结果吻合较好.
Author 杨德伟 刘雨文 修毓 徐宏国 苑昆鹏 徐哲
AuthorAffiliation 中国石油大学储运与建筑工程学院,山东青岛266580 中国石化胜利油田分公司滨南采油厂,山东滨州256600 山东省青岛市黄岛区城市建设局工程建设管理中心,山东青岛266555
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Author_FL XU Hongguo
YUAN Kunpeng
YANG Dewei
LIU Yuwen
XU Zhe
XIU Yu
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DocumentTitleAlternate Molecular dynamics simulation and analysis of thermalconductivity of methane hydrate
DocumentTitle_FL Molecular dynamics simulation and analysis of thermal conductivity of methane hydrate
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Keywords methane hydrate
分子动力学
甲烷水合物
phonon
声子
热导率
molecular dynamics
thermal conductivity
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Notes The heat conduction of methane hydrate was simulated using equilibrium molecular dynamics, and the thermalcoupling between methane molecules and water lattices was studied by combining with the analysis of phonon density of states（ VDOS ） . The influence of Van der Waals interaction strength on the temperature dependence of thermal conductivity was alsoinvestigated. The results show that the thermal conductivity increases proportionally with the enhancement of the Van derWaals interaction strength. With the increase of the interaction strength, the vibration peak of methane molecules shifts to ahigher frequency region because of the stronger vibration coupling and the better matching of VDOS between methane moleculesand water lattices, and then the thermal conductivity of methane hydrate is enhanced. The temperature dependence athigh temperature may be attributed to inelastic scattering of the phonon caused by the appearance of phonons with the imme diaterelaxation time, while at low temperature it may be att
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PublicationYear 2016
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SubjectTerms 分子动力学
声子
热导率
甲烷水合物
Title 甲烷水合物热导率分子动力学模拟及分析
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