标题： 模拟反向斑点胶体模型 显示英文标题

标题： Simulating inverse patchy colloid models

摘要： 纳米至微米级具有不同带电表面区域的颗粒表现出复杂的相互作用模式，其特征是异性电荷吸引和同性电荷排斥。 尽管文献中已提出了几种成功的模型来描述方向性吸引，但能够同时考虑方向性吸引和方向性排斥的模型却少得多，且通常针对特定的微观系统进行定制。 在此，我们提出了一种简单且通用的斑点模型，其中一对颗粒的相互作用能是位于颗粒体积内不同类型的位点之间相互作用的总和。 我们在自开发的蒙特卡洛代码和广泛使用的LAMMPS分子动力学模拟软件中实现了该模型的不同表述，为这两种模拟方法提供了基本工具包，在后一种情况下还为不同算法提供了支持。 通过比较物理可观测量和代码性能，我们讨论了不同的模型、方法和算法，提供了优化策略和实用技巧的见解。 显示英文摘要

摘要： Nano- to micro-sized particles with differently charged surface areas exhibit complex interaction patterns, characterized by both opposite-charge attraction and like-charge repulsion. While several successful models have been proposed in the literature to describe directional attraction, models accounting for both directional attraction and directional repulsion are much less numerous and often tailored to specific microscopic systems. Here we present a simple and versatile patchy model, where the interaction energy of a pair of particles is a sum of interactions between sites of different types located within the particle volume. We implement different formulations of this model in both a self-developed Monte Carlo code and the widely used LAMMPS Molecular Dynamics simulation software, providing basic toolkits for both simulation methods and, in the latter case, for different algorithms. By comparing physical observables and code performances, we discuss the different models, methods, and algorithms, offering insights into optimization strategies and tricks of trade.