Transferability in Moonshine

Transferability of interatomic potentials in molecular simulation is a core assumption upon which most forcefields are built. Yet, forcefields are often parameterised against limited experimental structural data in the condensed phase, or commonly none at all. We propose to investigate the structure of the ternary “moonshine” mixture at four compositions, performing full isotopic substitution on each of the three components. This will yield a rich dataset by which recent advances in multi-configuration simulation analysis implemented in the Dissolve software can be fully explored, with a view to forming coherent workflows for similarly large parametric studies which are anticipated to form a significant part of the SANDALS-II programme.

分子模拟中原子间势（interatomic potentials）的可迁移性是绝大多数分子力场（forcefields）构建的核心假设。然而，现有力场的参数化往往仅依托有限的凝聚相实验结构数据，甚至完全无相关实验数据支撑。我们拟针对四种组分占比下的三元“moonshine”混合体系开展结构表征研究，并对三个组分分别实施完全同位素取代标记。本研究将生成一套高质量的丰富数据集，借此可充分探索Dissolve软件中集成的最新多构型模拟分析方法进展，旨在为同类大规模参数化研究构建连贯统一的工作流程——此类研究预计将成为SANDALS-II项目的重要组成部分。