Interactive molecular dynamics in virtual reality for modelling materials and catalysts.

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作者： Joe,Crossley-Lewis ^[1] ; Josh,Dunn ^[1] ; Corneliu,Buda ^[2] ; Glenn J,Sunley ^[3] ; Alin M,Elena ^[4] ; Ilian T,Todorov ^[4] ; Chin W,Yong ^[4] ; David R,Glowacki ^[1] ; Adrian J,Mulholland ^[1] ; Neil L,Allan ^[5]

作者单位： Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK. ^[1] Applied Sciences, bp Innovation and Engineering, BP plc, 150 West Warrenville Road, Naperville, IL, 60563, USA. ^[2] Applied Sciences, bp Innovation and Engineering, BP plc, Saltend, Hull, HU12 8DS, UK. ^[3] Scientific Computing Department, STFC Daresbury Laboratory, Daresbury, UK. ^[4] Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK. Electronic address: neil.allan@bristol.ac.uk. ^[5]

关键词 Defects Fast-ion conduction Interactive molecular dynamics in virtual reality zeolite catalysis Materials Molecular dynamics Virtual reality

主题词分子动力学模拟(Molecular Dynamics Simulation);催化作用(Catalysis);扩散(Diffusion);酯类(Esters);锂(Lithium)

DOI 10.1016/j.jmgm.2023.108606

PMID 37660615

发布时间 2024-11-13

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