论文标题
离散的离子随机连续体过度阻尼溶剂算法,用于对电解质进行建模
A Discrete Ion Stochastic Continuum Overdamped Solvent Algorithm for Modeling Electrolytes
论文作者
论文摘要
在本文中,我们开发了一种用于强力电解质的中尺度模拟的方法。该方法是波动浸入边界(FIB)方法的扩展,该方法将溶质视为与Eulerian流体动力学和静电场相互作用的离散拉格朗日颗粒。在这两种情况下,佩斯金浸没的边界(IB)方法均用于颗粒磁场耦合。流体动力相互作用被认为是过度阻尼的,使用波动的Stokes方程进行了热噪声,包括“干燥扩散”的布朗尼运动,以说明溶剂的粗粒模型无法解决的尺度。远程静电相互作用是通过求解泊松方程来计算的,其中包括使用新型的经典粒子粒子粒子网(P3M)技术的新型浸入式结合变体的校正。还包括基于几周的Chandler-Andersen(WCA)潜力的短距离排斥力。通过与Deby-h {ü} Ckel理论进行比较,可以验证新方法的离子对相关函数,而Debye-H {ü} CKEL-HONSAGER理论用于电导率,包括对强电场的WEIN效应。在每种情况下,都会观察到良好的一致性,前提是通过流体网格解决典型离子离子分离处的流体动力相互作用。
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that interact with Eulerian hydrodynamic and electrostatic fields. In both cases the Immersed Boundary (IB) method of Peskin is used for particle-field coupling. Hydrodynamic interactions are taken to be overdamped, with thermal noise incorporated using the fluctuating Stokes equation, including a "dry diffusion" Brownian motion to account for scales not resolved by the coarse-grained model of the solvent. Long range electrostatic interactions are computed by solving the Poisson equation, with short range corrections included using a novel immersed-boundary variant of the classical Particle-Particle Particle-Mesh (P3M) technique. Also included is a short range repulsive force based on the Weeks-Chandler-Andersen (WCA) potential. The new methodology is validated by comparison to Debye-H{ü}ckel theory for ion-ion pair correlation functions, and Debye-H{ü}ckel-Onsager theory for conductivity, including the Wein effect for strong electric fields. In each case good agreement is observed, provided that hydrodynamic interactions at the typical ion-ion separation are resolved by the fluid grid.