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.