Departamento de Física, Escuela Politécnica Superior de Linares, Universidad de Jaén, Linares, 23700 Jaén, Spain.
Departamento de Física Aplicada, Universidad de Granada, Campus de Fuentenueva sn, 18071 Granada, Spain; Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, Campus de Fuentenueva sn, 18071 Granada, Spain.
Adv Colloid Interface Sci. 2021 Jan;287:102320. doi: 10.1016/j.cis.2020.102320. Epub 2020 Nov 20.
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-grained 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.
在这篇综述中，我们总结了过去三十年中关于凝胶中溶质扩散的计算机模拟研究。特别关注粗粒化模拟，其中可以评估空间和静电相互作用对粒子扩散的影响。此外，通过粗粒化模拟还可以考虑粒子在凝胶中的扩散的其他重要特性，例如凝胶结构的刚度和流体动力学相互作用。重点介绍了模拟结果如何帮助测试唯象模型并改进对其实验结果的解释。最后，粗粒化模拟也被用于研究药物从凝胶中的扩散控制释放。我们相信，这一领域的科学进展将有助于更好地理解控制分子在各种生物系统中扩散输运的机制。
