Molecular simulation study on the evolution process of hydrate residual structures into hydrate

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外文摘要：The clathrate hydrate memory effect is a fascinating phenomenon with potential applications in carbon capture,utilization and storage(CCUS),gas separation,and gas storage as it can accelerate the secondary formation of clathrate hydrate.However,the underlying mechanism of this effect remains unclear.To gain a better understanding of the mechanism,we conducted molecular dynamic simulations to simulate the initial formation and reformation processes of methane hydrate.In this work,we showed the evo-lution process of hydrate residual structures into hydrate cages.The simulation results indicate that the residual structures are closely related to the existence of hydrate memory effect,and the higher the contribution of hydrate dissociated water to the hydrate nucleation process,the faster the hydrate nucleation.After hydrate dissociation,the locally ordered structures still exist after hydrate dissociation and can promote the formation of cluster structures,thus accelerating hydrate nucleation.Additionally,the nucleation process of hydrate and the formation process of clusters are inseparable.The size of clusters composed of cup-cage structures is critical for hydrate nucleation.The residence time at high temperature after hydrate decomposition will affect the strength of the hydrate memory effect.Our simulation results provide microscopic insights into the occurrence of the hydrate memory effect and shed light on the hydrate reformation process at the molecular scale.

外文关键词：

Memory effectMolecular simulationHydrate reformationResidual structures

作者：

Liwei Cheng、Yunfei Li、Jinlong Cui、Huibo Qin、Fulong Ning、Bei Liu、Guangjin Chen

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作者单位：

Faculty of Engineering,China University of Geosciences,Wuhan 430074,China

State Key Laboratory of Heavy Oil Processing,China University of Petroleum,Beijing 102249,China

National Center for International Research on Deep Earth Drilling and Resource Development,China University of Geosciences(Wuhan),Wuhan 430074,China

College of Science,Nanchang Institute of Technology,Nanchang 330099,China

School of Chemical Engineering,Guangdong University of Petrochemical Technology,Maoming 525000,China

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基金：

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaJiangxi Provincial Natural Science Foundation of China

项目编号：

22208329221783782212781221908116U19B200520232BAB213044

出版年：

2024

DOI：

10.1016/j.cjche.2023.12.023

中国化学工程学报(英文版)

中国化工学会

中国化学工程学报(英文版)

CSTPCDEI

影响因子：0.818

ISSN：1004-9541

年,卷(期)：2024.69(5)