Impact of adsorption on thermal conductivity dynamics of adsorbate and adsorbent: Molecular dynamics study of methane and Cu-BTC

Haonan Chen; Sagar Saren; Xuetao Liu; Ji Hwan Jeong; Takahiko Miyazaki; Young-Deuk Kim; Kyaw Thu

iScience (Aug 2024)

Impact of adsorption on thermal conductivity dynamics of adsorbate and adsorbent: Molecular dynamics study of methane and Cu-BTC

Haonan Chen,
Sagar Saren,
Xuetao Liu,
Ji Hwan Jeong,
Takahiko Miyazaki,
Young-Deuk Kim,
Kyaw Thu

Affiliations

Haonan Chen: Department of Advanced Environmental Science and Engineering, Faculty of Engineering Sciences, Kyushu University, Kasuga-koen 6-1, Kasuga, Fukuoka 816-8580, Japan; Corresponding author
Sagar Saren: Department of Advanced Environmental Science and Engineering, Faculty of Engineering Sciences, Kyushu University, Kasuga-koen 6-1, Kasuga, Fukuoka 816-8580, Japan; Institute of Innovation for Future Society, Nagoya University, Furu-cho, Chikusa, Nagoya, Aichi 464-8603, Japan
Xuetao Liu: Department of Advanced Environmental Science and Engineering, Faculty of Engineering Sciences, Kyushu University, Kasuga-koen 6-1, Kasuga, Fukuoka 816-8580, Japan
Ji Hwan Jeong: School of Mechanical Engineering, Pusan National University, Geumjeong-gu, Busan 46241, South Korea
Takahiko Miyazaki: Department of Advanced Environmental Science and Engineering, Faculty of Engineering Sciences, Kyushu University, Kasuga-koen 6-1, Kasuga, Fukuoka 816-8580, Japan; Research Center for Next Generation Refrigerant Properties (NEXT-RP), International Institute of Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, Fukuoka 819-0395, Japan
Young-Deuk Kim: BK21 FOUR ERICA-ACE Center, Hanyang University, 55 Hanyangdaehak-ro, Sangnok-gu, Ansan, Gyeonggi-do 15588, Republic of Korea; Department of Mechanical Engineering, Hanyang University, 55 Hanyangdaehak-ro, Sangnok-gu, Ansan, Gyeonggi-do 15588, Republic of Korea; Corresponding author
Kyaw Thu: Department of Advanced Environmental Science and Engineering, Faculty of Engineering Sciences, Kyushu University, Kasuga-koen 6-1, Kasuga, Fukuoka 816-8580, Japan; Research Center for Next Generation Refrigerant Properties (NEXT-RP), International Institute of Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, Fukuoka 819-0395, Japan; Corresponding author

Journal volume & issue: Vol. 27, no. 8
p. 110449

Abstract

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Summary: Understanding changes in thermodynamic and transport properties during adsorption is crucial for the thermal management of metal-organic frameworks, which also imposes significant challenges for improved performance and energy density of adsorption system. Because of phase transitions in the intermolecular interactions involved in the adsorption phenomena, transport properties including the thermal conductivity exhibit interesting behaviors, yet fully understood. This study employs detailed molecular dynamics simulations to replicate the methane/Cu-BTC adsorption phenomenon for the evaluation of their thermal conductivities across different pressures and temperatures. The molecular simulations show that the thermal conductivities of both the adsorbent (Cu-BTC) and adsorbate (methane, adsorbed phase) vary notably during adsorption processes. Using the concepts of the change in the degree of free movements of the adsorbate molecules and atomic vibration of adsorbent, the reduction of the adsorbate thermal conductivity (∼70–93%) and increase thermal conductivity of the adsorbent (up to 3 times) in Cu-BTC+CH4 pair are explained.

Published in iScience

ISSN: 2589-0042 (Online)
Publisher: Elsevier
Country of publisher: United States
LCC subjects: Science
Website: http://www.cell.com/iscience/home

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