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《Journal of Hainan Normal University(Natural Science)》 2017-04
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Simulated Study of Diffusion and Structure of Methane Hydrate Under Different Temperatures

XU Mingyan;LI Yi;WU Xiaoling;HUANG Yunzhuo;FENG Huajie;School of Chemistry and Chemical Engineering,Hainan Normal University;  
Diffusion coefficients of methane molecule and water molecule,radial distribution functions and coordination numbers in CH_4-CH_4、CH_4-H_2O、H_2O-H_2O、H_2O-CH_4,H-bond numbers from 275 K to 305 K are studied by using classical molecular dynamics. The result shows that molecular diffusion and local structures in methane hydrate are obviously affected by temperature. Methane molecules and water molecules tends to separately aggregate with themselves,resulting in a large difference of four types of coordination.
【Fund】: 海南省自然科学基金项目(20162027);; 海南省科协青年科技英才创新计划项目(HAST201621);; 海南师范大学大学生创新创业训练项目
【CateGory Index】: TE37
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