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URI permanente para esta colecciónhttps://hdl.handle.net/10953/210
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Examinando DF-Artículos por Materia "Diffusion"
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Ítem Coarse-Grained Simulations of Solute Diffusion in Crosslinked Flexible Hydrogels(ACS Publications, 2022-02-22) Quesada-Pérez, Manuel; Maroto-Centeno, José-Alberto; Ramos-Tejada, María del Mar; Martín-Molina, AlbertoIn 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.Ítem Solute diffusion in gels: Thirty years of simulations(Elsevier, 2021-01) Quesada-Pérez, Manuel; Martín-Molina, AlbertoIn 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.