The computational modelling of discotic molecules is a central topic in colloid science that is key for the smart design of a broad range of modern functional materials. This work lays out a versatile interaction model capable of exposing the rich mesogenic behaviour of discotics. A single coarse-grained spheroplatelet core framework is employed to generate a variety of pair interaction anisotropy classes, favouring specific relative orientations of the particles (stacked, side-side, crossed, T-shaped). This paves the way for the systematic tailoring of the discotic liquid phase diagram. Monte Carlo simulations are performed for an ensemble of case studies to illustrate the correlation between the topology of the interaction and the formation of stable nematic, smectic and columnar phases, as well as of less common cubatic, uniaxial and biaxial columnar domains.

中文翻译：

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调整盘状介晶的相图

盘状分子的计算建模是胶体科学的核心主题，它是智能设计各种现代功能材料的关键。这项工作提出了一个通用的交互模型，能够揭示圆盘的丰富介晶行为。采用单个粗粒球粒核心框架来生成各种对相互作用各向异性类别，有利于粒子的特定相对方向（堆叠、侧边、交叉、T 形）。这为系统定制盘状液相图铺平了道路。对一系列案例研究进行了蒙特卡罗模拟，以说明相互作用的拓扑结构与稳定的向列相、近晶相和柱状相的形成以及不太常见的立方相、