CAJ | 학술논문

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。
채용분자동역학모의방법Green-Kubo이론계산료263.15 K、3 MPa，sⅠ을완수합물、을희수합물적도열，급출밀도화열도솔치。종주객체분자화정체결구（치밀성、규정정도）대도열적영향등각도연구료경류수합물（갑완수합물、을완수합물、을희수합물）도열적특성。결과현시화학성질상사、분자량상차불대적경류형성적수합물，기도열구유상사적온도압력의뢰관계화정체결구상관관계。대우 sⅠ형수합물，수분자대수합물도열적영향원원초과객체분자대도열적영향。수합물적분자량월대，수합물밀도월대，열도솔월대。수합물정체월치밀、정격월규정，열도솔월대。
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.