There are no files associated with this item.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.citation.startPage | 140937 | - |
dc.citation.title | CHEMICAL ENGINEERING JOURNAL | - |
dc.citation.volume | 455 | - |
dc.contributor.author | Lee, Yohan | - |
dc.contributor.author | Go, Woojin | - |
dc.contributor.author | Kim, Yunju | - |
dc.contributor.author | Lim, Junkyu | - |
dc.contributor.author | Choi, Wonjung | - |
dc.contributor.author | Seo, Yongwon | - |
dc.date.accessioned | 2023-12-21T13:09:07Z | - |
dc.date.available | 2023-12-21T13:09:07Z | - |
dc.date.created | 2023-01-19 | - |
dc.date.issued | 2023-01 | - |
dc.description.abstract | This study adopted experimental and computational approaches to investigate CH4 - CO2 replacement in the structure H (sH) CH4 + methylcyclopentane (MCP) hydrate for its dual functions of CH4 recovery and CO2 sequestration. Hydrate phase equilibria, 13C NMR spectra, and molecular dynamics (MD) simulations of CH4 + MCP - CO2 replacement were examined and compared with those of CH4 + neohexane (NH) - CO2 replacement to elucidate the molecular guest exchange behaviors in both systems. The structure I (sI) hydrates were ther-modynamically favored in CO2-rich gas mixtures (CH4 + CO2 + MCP systems), and a structural transformation from sH to sI occurred when CO2 composition in the feed gas was higher than 20 %. The 13C NMR spectra indicated that the CO2 molecules preferred to occupy the large (51262) cages of sI and the medium (435663) cages of sH compared to the small (512) cages of both sI and sH during replacement. Following CO2 injection into the sH CH4 + MCP hydrate, the initial sH hydrate transformed to the sI hydrate with CH4 recovery of approximately 78 %. The MD simulations also demonstrated that structural transformation in the CH4 + MCP - CO2 replace-ment would occur at the lower CO2 enclathration ratio compared to the CH4 + NH - CO2 replacement, thereby leading to a lower CO2 concentration in the newly formed sI hydrate. This is the first study to provide both experimental and computational evidence of guest-dependent structural transformation in sH CH4 + liquid hydrocarbons - CO2 replacement. | - |
dc.identifier.bibliographicCitation | CHEMICAL ENGINEERING JOURNAL, v.455, pp.140937 | - |
dc.identifier.doi | 10.1016/j.cej.2022.140937 | - |
dc.identifier.issn | 1385-8947 | - |
dc.identifier.scopusid | 2-s2.0-85144450111 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/61580 | - |
dc.identifier.wosid | 000906323500001 | - |
dc.language | 영어 | - |
dc.publisher | ELSEVIER SCIENCE SA | - |
dc.title | Molecular guest exchange and subsequent structural transformation in CH4-CO2 replacement occurring in sH hydrates as revealed by 13C NMR spectroscopy and molecular dynamic simulations | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Engineering, Environmental; Engineering, Chemical | - |
dc.relation.journalResearchArea | Engineering | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Gas hydrates | - |
dc.subject.keywordAuthor | Replacement | - |
dc.subject.keywordAuthor | Structural transformation | - |
dc.subject.keywordAuthor | 13C NMR spectroscopy Molecular dynamics | - |
dc.subject.keywordPlus | ENHANCED CH4 RECOVERY | - |
dc.subject.keywordPlus | GAS HYDRATE | - |
dc.subject.keywordPlus | CARBON-DIOXIDE | - |
dc.subject.keywordPlus | C-13 NMR | - |
dc.subject.keywordPlus | THERMODYNAMIC PARAMETERS | - |
dc.subject.keywordPlus | CH4/CO2 REPLACEMENT | - |
dc.subject.keywordPlus | METHANE HYDRATE | - |
dc.subject.keywordPlus | CO2 CAPTURE | - |
dc.subject.keywordPlus | FLUE-GAS | - |
dc.subject.keywordPlus | STORAGE | - |
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Tel : 052-217-1404 / Email : scholarworks@unist.ac.kr
Copyright (c) 2023 by UNIST LIBRARY. All rights reserved.
ScholarWorks@UNIST was established as an OAK Project for the National Library of Korea.