Interactive molecular dynamics in virtual reality for modelling materials and catalysts

J Crossley-Lewis and J Dunn and C Buda and GJ Sunley and AM Elena and IT Todorov and CW Yong and DR Glowacki and AJ Mulholland and NL Allan, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 125, 108606 (2023).

DOI: 10.1016/j.jmgm.2023.108606

Interactive molecular dynamics simulation in virtual reality (iMD-VR) is emerging as a promising technique in molecular science. Here, we demonstrate its use in a range of fifteen applications in materials science and heterogeneous catalysis. In this work, the iMD-VR package Narupa is used with the MD package, DL_POLY 1. We show how iMD-VR can be used to: (i) investigate the mechanism of lithium fast ion conduction by directing the formation of defects showing that vacancy transport is favoured over interstitialcy mechanisms, and (ii) guide a molecule through a zeolite pore to explore diffusion within zeolites, examining in detail the motion of methyl n-hexanoate in H-ZSM-5 zeolite and identifying bottlenecks restricting diffusion. iMD-VR allows users to manipulate these systems intuitively, to drive changes in them and observe the resulting changes in structure and dynamics. We make these simulations available, as a resource for both teaching and research. All simulation files, with videos, can be found online (https://doi.org/10.5281/zenodo.8252314) and are provided as open-source material.

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