Predicting Structure and Transport in Disordered Mesoporous Materials via Cooperative Phase Transitions
Georgiy Baroncha, Eustathios S. Kikkinides, Theresa Paul, David Poppitz, Dirk Enke, Rustem Valiullin
TL;DR
This paper introduces a new framework to predict transport in disordered mesoporous materials by linking structure, thermodynamics, and cooperative phase transitions.
Contribution
A unified framework that connects mesopore structure, thermodynamics, and transport via cooperative phenomena in gas adsorption.
Findings
Structural descriptors like average pore connectivity and hierarchy factor predict diffusive transport accurately.
The framework works for both homogeneous and hierarchical mesoporous materials.
Validation was done using TEM, mercury intrusion, and PFG NMR experiments.
Abstract
The interplay between material structure, thermodynamics, and transport of confined fluids in nanoporous solids underpins their practical applications. Mesoporous networks embedded within microporous frameworks of zeolites and MOF materials are attracting increasing attention as they can enhance material properties and boost their performance. Correlating the mesoporous network structure with transport properties, however, remains challenging due to an apparent conflict: most thermodynamic models focus on single-pore equilibrium behavior, whereas transport is largely dictated by the organization of the pore network. Herein, we show that exploiting cooperative phenomena in gas adsorption governed by structural disorder resolves this challenge. We present a unified framework that links the structure, thermodynamics, and transport by leveraging recent advances in the statistical…
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Taxonomy
TopicsZeolite Catalysis and Synthesis · Metal-Organic Frameworks: Synthesis and Applications · Mesoporous Materials and Catalysis