Thermal properties of PEG/MOF-5 regularized nanoporous composite phase change materials: A molecular dynamics simulation

Li, Pei; Feng, Daili; Feng, Yanhui; Zhang, Jianrui; Yan, Yuying; Zhang, Xinxin

Abstract

In this paper, a metal-organic framework MOF-5 loaded polyethylene glycol (PEG) nanowire was used to form composite phase change material PEG/MOF-5. The molecular dynamics method was used to simulate the thermal conductivity, melting point and latent heat by G-K function and pseudo-supercritical path method, respectively. The results show that the pores of MOF-5 promote the increase of the angle of the PEG main chain and the extension of the helical segment. Therefore, the thermal conductivity of the composite (0.60 W/m·K) is 17.6% and 100% higher than that of the PEG nanowire (0.51 W/m∙K) and the skeleton (about 0.3 W/m∙K), respectively. At the same time, MOF-5 can improve the crystallinity of the PEG to a certain extent. The predicted latent heat of PEG/MOF-5 composite material is as high as 78.4 kJ/kg with a mass filling rate of 50%. This paper explores the mechanism from a microscopic perspective in order to provide models and data for the thermal design of such materials.

Citation

Li, P., Feng, D., Feng, Y., Zhang, J., Yan, Y., & Zhang, X. (2021). Thermal properties of PEG/MOF-5 regularized nanoporous composite phase change materials: A molecular dynamics simulation. Case Studies in Thermal Engineering, 26, Article 101027. https://doi.org/10.1016/j.csite.2021.101027

• Journal Article Type: Article
• Acceptance Date: Apr 19, 2021
• Online Publication Date: May 1, 2021
• Publication Date: 2021-08
• Deposit Date: Jun 10, 2021
• Publicly Available Date: Jun 10, 2021
• Journal: Case Studies in Thermal Engineering
• Electronic ISSN: 2214-157X
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 26
• Article Number: 101027
• DOI: https://doi.org/10.1016/j.csite.2021.101027
• Keywords: Engineering (miscellaneous); Fluid Flow and Transfer Processes
• Public URL: https://nottingham-repository.worktribe.com/output/5654102
• Publisher URL: https://www.sciencedirect.com/science/article/pii/S2214157X21001908?via%3Dihub
• Additional Information: This article is maintained by: Elsevier; Article Title: Thermal properties of PEG/MOF-5 regularized nanoporous composite phase change materials: A molecular dynamics simulation; Journal Title: Case Studies in Thermal Engineering; CrossRef DOI link to publisher maintained version: https://doi.org/10.1016/j.csite.2021.101027; Content Type: article; Copyright: © 2021 The Authors. Published by Elsevier Ltd.