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Coarse-Grained Simulations of Solute Diffusion in Crosslinked Flexible Hydrogels

Fecha

2022-02-22

Título de la revista

ISSN de la revista

Título del volumen

Editor

ACS Publications

Resumen

In this work, the longtime diffusion of a solute in a chemically crosslinked and flexible hydrogel is computed from a coarse-grained model of a polymeric network. The effects of different key parameters of this model on diffusion are assessed. The relevance of chain flexibility becomes important by increasing the polymer volume fraction and the solute size. In fact, the solute particle can moderately diffuse in flexible hydrogels even when its diameter is comparable to the mesh size. The diffusion coefficients obtained here are tested by comparing with the previously reported experimental data. A reasonably good agreement between the experiment and simulation is found without requiring any adjustable parameter.

Descripción

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Macromolecules, copyright © 2022 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.macromol.1c02178.

Palabras clave

Diffusion, Hydrogels, Polymers, Transport properties, Gels

Citación

M. Quesada-Pérez, J. A. Maroto-Centeno, M. M. Ramos-Tejada, A. Martín-Molina; Macromolecules 2022, 55, 1495−1504

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