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Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations

Abstract

To exploit the full potential of metal-organic frameworks as solid adsorbents in water-adsorption applications, many challenges remain to be solved. A more fundamental insight into the properties of the host material and the influence water exerts on them can be obtained by performing molecular simulations. In this work, the prototypical flexible MIL-53(Al) framework is modelled using advanced molecular dynamics simulations. For different water loadings, the presence of water is shown to affect the relative stability of MIL-53(Al), triggering a phase transition from the narrow-pore to the large-pore phase at the highest considered loading. Furthermore, the effect of confinement on the structural organisation of the water molecules is also examined for different pore volumes of MIL-53(Al). For the framework itself, we focus on the thermal conductivity, as this property plays a decisive role in the efficiency of adsorption-based technologies, due to the energy-intensive adsorption and desorption cycles. To this end, the heat transfer characteristics of both phases of MIL-53(Al) are studied, demonstrating a strong directional dependence for the thermal conductivity.

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Article information


Submitted
23 Feb 2020
Accepted
12 Mar 2020
First published
30 Mar 2020

This article is Open Access

Faraday Discuss., 2020, Accepted Manuscript
Article type
Paper

Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations

A. Lamaire, J. Wieme, A. E.J. Hoffman and V. Van Speybroeck, Faraday Discuss., 2020, Accepted Manuscript , DOI: 10.1039/D0FD00025F

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