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的可迁移性是构建大多数力场的核心假设。然而，力场的参数化往往仅基于凝聚相中有限的实验结构数据，甚至常常完全缺乏此类数据。我们拟研究四种组成下三元“moonshine”混合物的结构，并对三种组分中的每一种进行完全同位素取代。这将生成一个丰富的数据集，借助该数据集，可充分探索Dissolve软件中实现的多构型模拟分析的最新进展，旨在为类似的大型参数研究构建连贯的工作流——此类研究预计将构成SANDALS-II项目的重要组成部分。