发表机构
Auburn University（奥本大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文比较了多粒子碰撞动力学模拟中胶体粒子的离散化策略，提出最小位点密度和质量匹配方案，并发现通过内部切向放置位点可减小体积差异，从而构建对参数化不敏感的离散模型。
AI 中文摘要
离散模型常用于多粒子动力学模拟中，以捕捉胶体粒子与溶剂之间的流体动力学相互作用，并表征胶体粒子间的各向异性成对相互作用；然而，目前关于如何可靠地参数化这些模型的指导十分有限。在此，我们首先比较了选择用于将胶体粒子耦合到溶剂的离散表面位点的密度和质量的策略，发现采用每单位面积至少2个位点、并匹配中性浮力固体粒子的总质量和转动惯量的方案，在无限稀释和悬浮状态下均能为胶体粒子的输运性质产生可靠且准确的结果。随后，我们比较了使用具有各向同性排斥的离散相互作用位点集合来表征近硬形状各向异性胶体粒子的排除体积的策略，发现粒子的标称体积与排除体积之间的差异会显著影响悬浮输运性质。这种差异可以通过将相互作用位点放置在胶体粒子内部并与表面相切来缓解。我们期望这些发现有助于构建对参数化敏感性较低的胶体粒子离散模型。
英文摘要
Discrete models are frequently used in multiparticle dynamics simulations to capture hydrodynamic interactions between colloidal particles and the solvent as well as to represent anisotropic pairwise interactions between colloidal particles; however, there is currently limited guidance on how to reliably parameterize these models. Here, we first compare strategies for selecting the density and mass of discrete surface sites used to couple colloidal particles to the solvent, finding that using a minimum of 2 sites per unit area with a scheme that matches the total mass and moment of inertia for a neutrally buoyant solid particle produces reliable and accurate results for the transport properties of colloidal particles at both infinite dilution and in suspension. We then compare strategies for representing the excluded volume of nearly-hard shape-anisotropic colloidal particles using a collection of discrete interaction sites with isotropic repulsion, finding that having a discrepancy between the nominal volume and the excluded volume of the particle can significantly affect suspension transport properties. This discrepancy can be mitigated by placing the interaction sites inside and tangent to the surface of the colloidal particle. We expect these findings to help construct discrete models for colloidal particles with less sensitivity to parameterization.
