中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 广州能源研究所
  3. 中国科学院广州能源研究所
Exploring hydration mechanism of salt ions on the methane hydrate formation: Insights from experiments, QM calculations and MD simulations

文献类型：期刊论文

作者Yan, Ke-Feng1,3,4,5; Zhao, Jian-Yu1,3,4,5; Chen, Hao1,3,4,5; Li, Xiao-Sen1,3,4,5; Xu, Chun-Gang1,3,4; Chen, Zhao-Yang1,3,4,5; Zhang, Yu1,3,4,5; Wang, Yi1,3,4,5; Feng, Jing-Chun2; Yu, Yi-Song1,3,4,5
刊名CHEMICAL ENGINEERING SCIENCE
出版日期2023-07-15
卷号276页码:12
关键词Methane hydrate Hydration of salt ions Raman spectrum Quantum mechanics calculation Molecular dynamics simulation
ISSN号0009-2509
DOI10.1016/j.ces.2023.118829
通讯作者Li, Xiao-Sen(lixs@ms.giec.ac.cn)
英文摘要A fundamental understanding of the hydration mechanism of salt ions on the methane hydrate formation would be beneficial for the interpretation of the reservoir formation mechanism and the development and utilization of natural gas hydrate. In this work, the hydration of salt ions (Na+ and Cl-) on the methane hydrate formation is investigated using experiments, quantum mechanics (QM) calculations and molecular dynamics (MD) simulations. The results show the salts ions firstly influence the orientation of the H2O molecules and then influence the OH symmetrical stretching vibrations by impacting the tetrahedral arrangement of H2O molecules after attaching the hydration-shell layers. The coupling process of the hydration and the mass transfer of salt ions influence the methane hydrate formation.
WOS关键词MOLECULAR-DYNAMICS ; RAMAN-SPECTROSCOPY ; CH4 HYDRATE ; I METHANE ; WATER ; NUCLEATION ; GROWTH ; NACL ; DISSOCIATION ; CO2
资助项目Guangdong Basic and Applied Basic Research Foundation[2022A1515010835] ; Science and Technology Program of Guangzhou[202102080159] ; Guangdong Natural Resources Foundation[52122602] ; National Natural Science Foundation of China[52076208] ; National Natural Science Foundation of China[22008237] ; National Natural Science Foundation of China[2019BT02L278] ; Guangdong Special Support Program-Local innovation and entrepreneurship team project[2019B030302004] ; Fundamental Research & Applied Fundamental Research Major Project of Guangdong Province[2020B0301030003] ; Fundamental Research & Applied Fundamental Research Major Project of Guangdong Province[GDNRC[2022]45] ; Supercomputer Center of the Computer Network Information Center, Chinese Academy of Sciences ; [GDME-2022D043]
WOS研究方向Engineering
语种英语
WOS记录号WOS:001007423300001
出版者PERGAMON-ELSEVIER SCIENCE LTD
资助机构Guangdong Basic and Applied Basic Research Foundation ; Science and Technology Program of Guangzhou ; Guangdong Natural Resources Foundation ; National Natural Science Foundation of China ; Guangdong Special Support Program-Local innovation and entrepreneurship team project ; Fundamental Research & Applied Fundamental Research Major Project of Guangdong Province ; Supercomputer Center of the Computer Network Information Center, Chinese Academy of Sciences
源URL[http://ir.giec.ac.cn/handle/344007/39031]  
专题中国科学院广州能源研究所
通讯作者Li, Xiao-Sen
作者单位1.Guangdong Prov Key Lab New & Renewable Energy Res, Guangzhou 510640, Peoples R China
2.Guangdong Univ Technol, Inst Environm & Ecol Engn, Guangzhou 510006, Peoples R China
3.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China
4.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Peoples R China
5.Univ Chinese Acad Sci, Beijing 100083, Peoples R China
推荐引用方式
GB/T 7714		 Yan, Ke-Feng,Zhao, Jian-Yu,Chen, Hao,et al. Exploring hydration mechanism of salt ions on the methane hydrate formation: Insights from experiments, QM calculations and MD simulations[J]. CHEMICAL ENGINEERING SCIENCE,2023,276:12.
APA Yan, Ke-Feng.,Zhao, Jian-Yu.,Chen, Hao.,Li, Xiao-Sen.,Xu, Chun-Gang.,...&Yu, Yi-Song.(2023).Exploring hydration mechanism of salt ions on the methane hydrate formation: Insights from experiments, QM calculations and MD simulations.CHEMICAL ENGINEERING SCIENCE,276,12.
MLA Yan, Ke-Feng,et al."Exploring hydration mechanism of salt ions on the methane hydrate formation: Insights from experiments, QM calculations and MD simulations".CHEMICAL ENGINEERING SCIENCE 276(2023):12.

入库方式： OAI收割

来源：广州能源研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。