Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics

Ito, Hideaki; Fujiwara, Kunio; Shibahara, Masahiko

doi:https://doi.org/10.1016/j.ijheatmasstransfer.2024.125676

Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics

Ito, Hideaki; Fujiwara, Kunio; Shibahara, Masahiko

International Journal of Heat and Mass Transfer, 2024, 228, 125676

アクセス数:443件（2025-07-11 19:43 集計）

固定URL: https://hdl.handle.net/11094/97170

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タイトル	Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics
著者	著者名 Ito, Hideaki
	NRID 1000060800852 1000060800852 ORCID 0000-0002-4098-2606 0000-0002-4098-2606 researchmap permalink k_fujiwara k_fujiwara Scopus Author ID 55580958700 55580958700 著者名 Fujiwara, Kunio
	NRID 1000040294045 1000040294045 researchmap permalink read0051684 read0051684 Scopus Author ID 7005167142 7005167142 ORCID 0000-0002-9846-3569 0000-0002-9846-3569 著者名 Shibahara, Masahiko
キーワード等	Heat transfer
	MOFs
	Molecular dynamics
	Thermal conductivity
内容	Ito H., Fujiwara K., Shibahara M.. Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics. International Journal of Heat and Mass Transfer 228, 125676 (2024); https://doi.org/10.1016/j.ijheatmasstransfer.2024.125676.
抄録	Metal-organic frameworks (MOFs) are promising porous materials for various applications, which have attracted considerable attention recently. Optimizing their thermal properties, such as their heat accumulation characteristics during the adsorption of fluid molecules, is crucial for enhancing their performance. Molecular dynamics studies are vital for meticulously understanding the thermal transport of MOFs. To determine the thermal conductivity of MOFs using the Green–Kubo formula through equilibrium molecular dynamics (EMD), the heat current autocorrelation function (HCACF) must be truncated at a specific time. However, few studies have been conducted on establishing a method for truncating HCACFs for MOFs, rendering it challenging to assess the reliability of MOF thermal conductivities calculated through EMD. In addition, previous studies focused on the overall thermal conductivity, and the contribution of the components have not been identified. In this study, we devised a method for determining the truncation time of an HCACF to calculate the thermal conductivity of MOFs. After confirming the validity of the method, we decomposed the instantaneous heat flux into individual components and obtained the decomposed thermal conductivities. The results revealed that the contribution of the interaction of atoms was more pronounced than that of the microscopic convection of atoms. In addition, the method introduces an ambiguity while calculating the thermal conductivity of MOFs through EMD. The proposed method is useful for truncating of HCACFs and determining the thermal conductivity of complex materials such as MOFs.
出版者	Elsevier Ltd
収録物名	International Journal of Heat and Mass Transfer
巻(号)	228
ページ	125676
刊行年月	2024-08-15
言語	英語
ハンドルURL	https://hdl.handle.net/11094/97170
PISSN	00179310
関連情報 (isIdenticalTo)	DOI (出版社版) https://doi.org/10.1016/j.ijheatmasstransfer.2024.125676
アクセス権	open access
権利情報	This article is licensed under a Creative Commons Attribution 4.0 International License.
出版タイプ	Version of Record
カテゴリ	学術雑誌論文 Journal Article

資源タイプ	学術雑誌論文
ローカル資源タイプ	学術雑誌論文
DCTERMS.bibliographicCitation	International Journal of Heat and Mass Transfer. 2024, 228, p. 125676
DC.title	Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics
DC.creator	Ito, Hideaki
	Fujiwara, Kunio
	Shibahara, Masahiko
DC.publisher	Elsevier Ltd
DC.language' scheme='DCTERMS.RFC1766	英語
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2024-08-15
DC.identifier	https://doi.org/10.1016/j.ijheatmasstransfer.2024.125676
DC.subject	Heat transfer
	MOFs
	Molecular dynamics
	Thermal conductivity
DC.description	Ito H., Fujiwara K., Shibahara M.. Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics. International Journal of Heat and Mass Transfer 228, 125676 (2024); https://doi.org/10.1016/j.ijheatmasstransfer.2024.125676.
DCTERMS.abstract	Metal-organic frameworks (MOFs) are promising porous materials for various applications, which have attracted considerable attention recently. Optimizing their thermal properties, such as their heat accumulation characteristics during the adsorption of fluid molecules, is crucial for enhancing their performance. Molecular dynamics studies are vital for meticulously understanding the thermal transport of MOFs. To determine the thermal conductivity of MOFs using the Green–Kubo formula through equilibrium molecular dynamics (EMD), the heat current autocorrelation function (HCACF) must be truncated at a specific time. However, few studies have been conducted on establishing a method for truncating HCACFs for MOFs, rendering it challenging to assess the reliability of MOF thermal conductivities calculated through EMD. In addition, previous studies focused on the overall thermal conductivity, and the contribution of the components have not been identified. In this study, we devised a method for determining the truncation time of an HCACF to calculate the thermal conductivity of MOFs. After confirming the validity of the method, we decomposed the instantaneous heat flux into individual components and obtained the decomposed thermal conductivities. The results revealed that the contribution of the interaction of atoms was more pronounced than that of the microscopic convection of atoms. In addition, the method introduces an ambiguity while calculating the thermal conductivity of MOFs through EMD. The proposed method is useful for truncating of HCACFs and determining the thermal conductivity of complex materials such as MOFs.
DC.rights	This article is licensed under a Creative Commons Attribution 4.0 International License.
DC.format	97170
citation_title	Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics
citation_author	Ito, Hideaki
	Fujiwara, Kunio
	Shibahara, Masahiko
citation_publisher	Elsevier Ltd
citation_language	英語
citation_date	2024-08-15
citation_journal_title	International Journal of Heat and Mass Transfer
citation_volume	228
citation_firstpage	125676
citation_doi	https://doi.org/10.1016/j.ijheatmasstransfer.2024.125676
citation_public_url	https://hdl.handle.net/11094/97170

Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics

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