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首页> 外文期刊>Journal of Computational Physics >A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale
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A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale

机译：一种混合，耦合方法，用于将带电流体从纳米造型到MESSCLE

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Abstract We develop and demonstrate a new, hybrid simulation approach for charged fluids, which combines the accuracy of the nonlocal, classical density functional theory (cDFT) with the efficiency of the Poisson–Nernst–Planck (PNP) equations. The approach is motivated by the fact that the more accurate description of the physics in the cDFT model is required only near the charged surfaces, while away from these regions the PNP equations provide an acceptable representation of the ionic system. We formulate the hybrid approach in two stages. The first stage defines a coupled hybrid model in which the PNP and cDFT equations act independently on two overlapping domains, subject to suitable interface coupling conditions. At the second stage we apply the principles of the alternating Schwarz method to the hybrid model by using the interface conditions to define the appropriate boundary conditions and volume constraints exchanged between the PNP and the cDFT subdomains. Numerical examples with two representative examples of ionic systems demonstrate the numerical properties of the method and its potential to reduce the computational cost of a full cDFT calculation, while retaining the accuracy of the latter near the charged surfaces. ]]>
机译：<！[cdata [ Abstract 我们开发并展示带电流体的新的混合仿真方法，这相结合了非局部，经典密度泛函理论（CDFT）的准确性Poisson-nernster-planck（PNP）方程的效率。该方法是由于在CDFT模型中的物理学的更准确描述仅在带电表面附近需要，而远离这些区域的PNP方程则提供离子系统的可接受的表示。我们在两个阶段制定混合方法。第一阶段定义耦合混合模型，其中PNP和CDFT方程在两个重叠域上独立地用作合适的接口耦合条件。在第二阶段，我们通过使用接口条件将交替的Schwarz方法的原理应用于混合模型，以定义PNP和CDFT子域之间交换的适当边界条件和体积约束。具有两种代表性的离子系统示例的数值例证证明了方法的数值及其降低完整CDFT计算的计算成本的潜力，同时保留了带电表面附近的后者的准确性。 ]]>

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