电动力学格子Boltzmann求解器与分子动力学耦合：应用于polymer易位
Electrokinetic Lattice Boltzmann solver coupled to Molecular Dynamics: application to polymer translocation
摘要：
我们开发了一种理论和计算方法来处理涉及不同范围的时空尺度的系统，例如由胶体颗粒或聚合物在流体分子环境中移动组成的系统。我们的方法是基于一个多尺度建模，结合了缓慢的动态大颗粒的快速动态的溶剂到一个独特的框架。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。这两种技术耦合在一起，以允许在描述之间无缝交换信息。该方案基于流体物种的动力学多组分描述，在复杂几何形状内以及从大到消失的盐浓度范围内建模电荷流是灵活的。该方案的细节，并将该方法应用于易位的带电聚合物通过纳米孔的问题。最后，我们讨论了该方法的优点和复杂性。
英文摘要：
We develop a theoretical and computational approach to deal with systems that involve a disparate range of spatio-temporal scales, such as those comprised 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 multi-component Lattice Boltzmann. The two techniques are coupled together to allow for a seamless exchange of information between the descriptions. Being based on a kinetic multi-component 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. In the end, we discuss the advantages and complexities of the approach.
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