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

Number of Access:506（2025-08-27 19:29 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/97170

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Title
Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics
Creator
CreatorName
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
CreatorName
Fujiwara, Kunio
NRID
1000040294045 1000040294045
researchmap permalink
read0051684 read0051684
Scopus Author ID
7005167142 7005167142
ORCID
0000-0002-9846-3569 0000-0002-9846-3569
CreatorName
Shibahara, Masahiko
Subject
Heat transfer
MOFs
Molecular dynamics
Thermal conductivity
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.
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.
Publisher
Elsevier Ltd
Source Title
International Journal of Heat and Mass Transfer
Volume (Issue)
228
Page
125676
Date of Issued
2024-08-15
Language
English
Handle URL
https://hdl.handle.net/11094/97170
PISSN
00179310
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1016/j.ijheatmasstransfer.2024.125676
Access Rights
open access
CopyRight
This article is licensed under a Creative Commons Attribution 4.0 International License.
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Category
学術雑誌論文 Journal Article