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不同结构气体水合物稳定性的分子动力学研究

Molecular Dynamics Study on Stability of Gas Hydrate with Different Structure
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摘要 气体水合物是一种包络状晶体,在能源勘探、二氧化碳捕集和封存、海水淡化及空调蓄冷等领域均有潜在的应用价值。稳定性研究能够确定水合物稳定存在的热力学区间,方便水合物在各个领域内应用。然而,通过宏观实验研究很难精确的控制和分析水合物的稳定性及分解特性。本文采用分子动力学模拟,在微观角度研究了构型不同、客体分子不同的情况下,气体水合物稳定性的差异,从径向分布函数、均方位移、F_(3)序参数三个方面进行了探讨。发现对于CO_(2)气体水合物,I型结构更加稳定;CO_(2)和环戊烷二元水合物的稳定性优于CO_(2)水合物,为水合物的宏观实验研究和工程应用积累了理论基础。 Gas hydrate is an enveloped crystal and has potential applications in energy exploration,carbon dioxide capture and storage,seawater desalination and in air conditioning as a cold storage medium.The stability study can determine the thermodynamic interval of hydrate and facilitate the application in various fields.However,it is difficult to accurately control and analyze the stability and decomposition characteristics of hydrate through macroscopic experimental research.In this paper,molecular dynamics simulations are utilized to study the difference of gas hydrate stability with different configurations and guest molecules from the microscopic perspective,and it is discussed from three aspects:radial distribution function,mean square displacement and F3 order parameter.It was found that the type I structure of CO_(2) gas hydrate was more stable than structure II.The stability of binary hydrate(CO_(2)+cyclopentane)is better than that of single CO_(2) hydrate,which provides the theoretical foundation for the macroscopic experimental study and engineering application of hydrate.
作者 尹晓霞 焦丽君 李元超 华泽珍 李裕斌 YIN Xiao-xia;JIAO Li-jun;LI Yuan-chao;HUA Ze-zhen;LI Yu-bin(Department of Haier, Qingdao Technical College, Qingdao 266555,China;Department of Energy and Power Engineering, China University of Petroleum, Qingdao 266580, China)
出处 《节能技术》 CAS 2021年第3期265-269,273,共6页 Energy Conservation Technology
关键词 气体水合物 稳定性 分子动力学模拟 结构 客体分子 gas hydrate stability molecular dynamic simulations configuration guest molecular
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