Solute diffusion in gels: Thirty years of simulations
In this review, we present a summary of computer simulation studies on solute diffusion in gels carried out in the last three decades. Special attention is paid to coarse-grained simulations in which the role of steric and electrostatic interactions on the particle diffusion can be evaluated In addi...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2021 |
| País: | España |
| Institución: | Universidad de Jaén |
| Repositorio: | RUJA. Repositorio Institucional de la Producción Científica de la Universidad de Jaén |
| OAI Identifier: | oai:ruja.ujaen.es:10953/4365 |
| Acceso en línea: | https://www.sciencedirect.com/science/article/abs/pii/S0001868620305893?via%3Dihub https://hdl.handle.net/10953/4365 |
| Access Level: | acceso abierto |
| Palabra clave: | Computer simulations Hydrogels Gels coarse-grained simulation Diffusion 2 Chemistry 2.53 Polymers & Macromolecules 2.53.371 Hydrogels |
| Sumario: | In this review, we present a summary of computer simulation studies on solute diffusion in gels carried out in the last three decades. Special attention is paid to coarse-grained simulations in which the role of steric and electrostatic interactions on the particle diffusion can be evaluated In addition, other important characteristics of particle diffusion in gels, such as the stiffness of the gel structure and hydrodynamic interactions, can be taken into account through coarse-grained simulations. Emphasis is placed on how simulation results help to test phenomenological models and to improve the interpretation interof experimental results. Finally, coarse-gained simulations have also been employed to study the diffusion controlled release of drugs from gels. We believe that scientific advances in this line will be useful to better understand the mechanisms that control the diffusive transport of molecules in a wide variety of biological systems. |
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