Departamento de Física
URI permanente para esta comunidadhttps://hdl.handle.net/10953/33
En esta Comunidad se recogen los documentos generados por el Departamento de Física y que cumplen los requisitos de Copyright para su difusión en acceso abierto.
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Examinando Departamento de Física por Materia "coarse-grained simulation"
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Ítem Coarse-grained Monte Carlo simulations of nanogel-polyelectrolyte complexes: electrostatic effects(Royal Society of Chemistry, 2020-02-14) Pérez-Mas, Luis; Martín-Molina, Alberto; Quesada-Pérez, ManuelCoarse-grained Monte-Carlo simulations of nanogel-polyelectrolyte complexes have been carried out. The results presented here capture two phenomena reported in experiments with real complexes: (i) the reduction in size after absorbing just a few chains and (ii) the charge inversion detected through electrophoretic mobility data. Our simulations reveal that charge inversion occurs if the polyelectrolyte charge is large enough. In addition, the distribution of chains inside the nanogel strongly depends on whether charge inversion takes place. It should also be stressed that the chain topology has little influence on most of the properties studied here.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.