Institute for Computational Physics, Universität Stuttgart , Allmandring 3, 70569 Stuttgart, Germany.
Scuola di Scienze e Tecnologie, Università di Camerino , Via Madonna delle Carceri, 62032 Camerino, Italy.
Langmuir. 2017 Oct 24;33(42):11635-11645. doi: 10.1021/acs.langmuir.7b01997. Epub 2017 Sep 7.
We have developed a theoretical and computational approach to deal with systems that involve a disparate range of spatiotemporal scales, such as those composed of colloidal particles or polymers moving in a fluidic molecular environment. Our approach is based on a multiscale modeling that combines the slow dynamics of the large particles with the fast dynamics of the solvent into a unique framework. The former is numerically solved via Molecular Dynamics and the latter via a multicomponent Lattice Boltzmann. The two techniques are coupled together to allow for a seamless exchange of information between the descriptions. Being based on a kinetic multicomponent description of the fluid species, the scheme is flexible in modeling charge flow within complex geometries and ranging from large to vanishing salt concentration. The details of the scheme are presented and the method is applied to the problem of translocation of a charged polymer through a nanopores. Lastly, we discuss the advantages and complexities of the approach.
我们已经开发出一种理论和计算方法来处理涉及不同时空尺度的系统，例如由胶体粒子或聚合物在流体分子环境中运动组成的系统。我们的方法基于多尺度建模，将大粒子的缓慢动力学与溶剂的快速动力学结合到一个独特的框架中。前者通过分子动力学数值求解，后者通过多组分格子玻尔兹曼方法求解。这两种技术结合在一起，可以在描述之间进行无缝信息交换。由于该方法基于流体物种的动力学多组分描述，因此在建模复杂几何形状内的电荷流动以及从大到小盐浓度范围内具有灵活性。本文介绍了该方案的细节，并将该方法应用于带电聚合物通过纳米孔的易位问题。最后，我们讨论了该方法的优点和复杂性。
