Impact of adsorption on thermal conductivity dynamics of adsorbate and adsorbent: Molecular dynamics study of methane and Cu-BTC
Haonan Chen1, Sagar Saren1,2, Xuetao Liu1
1Department of Advanced Environmental Science and Engineering, Faculty of Engineering Sciences, Kyushu University, Kasuga-koen 6-1, Kasuga, Fukuoka 816-8580, Japan.
Abstract:
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.
More Related Videos
07:23Experimental Study of the Relationship Between Particle Size and Methane Sorption Capacity in Shale
Published on: August 2, 2018
10:44Preparation of Biomass-based Mesoporous Carbon with Higher Nitrogen-/Oxygen-chelating Adsorption for CuII Through Microwave Pre-Pyrolysis
Published on: February 12, 2019
Related Concept Videos
Electrophilic Addition of HX to 1,3-Butadiene: Thermodynamic vs Kinetic Control
Adsorption of Gases on Solids
Adsorption Isotherms I
Adsorption Isotherms II
