Interactive molecular dynamics in virtual reality for modelling materials and catalysts
Copyright © 2023 The Author(s). Published by Elsevier Inc. All rights reserved..
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.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:125 |
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| Enthalten in: |
Journal of molecular graphics & modelling - 125(2023) vom: 17. Dez., Seite 108606 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Crossley-Lewis, Joe [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 25.09.2023 Date Revised 20.03.2024 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1016/j.jmgm.2023.108606 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| 520 | |a Copyright © 2023 The Author(s). Published by Elsevier Inc. All rights reserved. | ||
| 520 | |a 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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| 650 | 4 | |a Fast-ion conduction | |
| 650 | 4 | |a Interactive molecular dynamics in virtual reality zeolite catalysis | |
| 650 | 4 | |a Materials | |
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| 700 | 1 | |a Dunn, Josh |e verfasserin |4 aut | |
| 700 | 1 | |a Buda, Corneliu |e verfasserin |4 aut | |
| 700 | 1 | |a Sunley, Glenn J |e verfasserin |4 aut | |
| 700 | 1 | |a Elena, Alin M |e verfasserin |4 aut | |
| 700 | 1 | |a Todorov, Ilian T |e verfasserin |4 aut | |
| 700 | 1 | |a Yong, Chin W |e verfasserin |4 aut | |
| 700 | 1 | |a Glowacki, David R |e verfasserin |4 aut | |
| 700 | 1 | |a Mulholland, Adrian J |e verfasserin |4 aut | |
| 700 | 1 | |a Allan, Neil L |e verfasserin |4 aut | |
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