Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials

ACS Nano, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 10, 2024

In the field of nanoconfined fluids, there are striking examples deformation/transport coupling in which mechanical solicitation confining solid and dynamics confined fluid impact each other. While this intriguing behavior can be harnessed for applications (e.g., energy storage, phase separation, catalysis), underlying mechanisms remain to understood. Here, using molecular simulations, we investigate flow deformable nanoporous materials subjected external stresses. We show that pore properties significantly affect as they lead significant deformations different organization at surface. Despite such effects, thermodynamic (i.e., adsorption) linked consistently Darcy's law permeability by invoking a size definition based on concept Gibbs' dividing particular, regardless stiffness applied stress, all data rationalized accounting viscosity slippage surface (independently specific definition). Using formalism, establish intimate relation─derived linear response theory─between collective diffusivity hydraulic remains valid. This allows linking microscopic experiments macroscopic materials.

Language: Английский

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Evaluating equilibrium and kinetics of CO2 and N2 adsorption into amine-functionalized metal-substituted MIL-101 frameworks using molecular simulation

Fuel, Journal Year: 2021, Volume and Issue: 308, P. 121965 - 121965

Published: Sept. 24, 2021

Language: Английский

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Data mining for predicting gas diffusivity in zeolitic-imidazolate frameworks (ZIFs)

Journal of Materials Chemistry A, Journal Year: 2022, Volume and Issue: 10(26), P. 13697 - 13703

Published: Jan. 1, 2022

Molecular sieving is based on mobility differences of species under extreme confinement, i.e. within pores molecular dimensions.

Language: Английский

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Multiscale modeling of ion transport in porous electrodes

AIChE Journal, Journal Year: 2022, Volume and Issue: 68(4)

Published: Jan. 5, 2022

Abstract Ion transport through nanoporous materials is of fundamental importance for the design and development filtration membranes, electrocatalysts, electrochemical devices. Recent experiments have shown that ion across porous substantially different from in individual pores. Here, we report a new theoretical framework by combining molecular dynamics (MD) simulations at nanopore levels with effective medium approximation to include pore network properties. The enhanced combination strong confinement dominating surface properties nanoscale. We find overlap electric double layers ion–water interaction significant effects on ionic distribution, flux, conductance electrolytes. further evaluate gap between nanopores complex networks, focusing size distribution connectivity. This article highlights unique mechanisms important practical applications.

Language: Английский

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Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane–ethane mixture within calcite

Fuel, Journal Year: 2022, Volume and Issue: 325, P. 124800 - 124800

Published: June 21, 2022

Language: Английский

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