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Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids

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    SYSNO ASEP0555436
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleAb Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids
    Author(s) Cassone, G. (IT)
    Šponer, Jiří (BFU-R) RID, ORCID
    Saija, F. (IT)
    Number of authors3
    Source TitleTopics in Catalysis - ISSN 1022-5528
    Roč. 65, č. 1-4 (2022), s. 40-58
    Number of pages19 s.
    Publication formPrint - P
    Languageeng - English
    CountryNL - Netherlands
    Keywordsaqueous-solutions ; proton-transfer ; prebiotic synthesis ; functional theory ; ionic-diffusion ; water ices
    OECD categoryPhysical chemistry
    Method of publishingLimited access
    Institutional supportBFU-R - RVO:68081707
    UT WOS000682412300001
    EID SCOPUS85112620055
    AnnotationElectric fields produce a range of effects by interacting with atoms, molecules, and complex matter modifying the activation barriers of chemical reactions, shaping their free-energy landscapes and reaction pathways, and hence holding a crucial place in catalysis. Owing to the development of novel theories and advanced computational approaches, nowadays supercomputing resources are routinely exploited to investigate the catalytic effects observed when intense electric fields are applied on condensed matter. Within this context, ab initio molecular dynamics simulations coupled with free-energy methods represent unique computational tools allowing for the fine characterization of the role played by static electric fields in activating chemical processes in liquids. Furthermore, the achievement of including crucial nuclear quantum effects in path-integral ab initio molecular dynamics simulations paves the way toward the systematic investigation of the field-induced catalytic effects on matter treated as a fully quantum object. In this review, a series of recent findings on the catalytic effects produced by applying strong electric fields on liquids, with implications not only in technological and industrial realms but also in investigating the origins of life enigma, are reported.
    WorkplaceInstitute of Biophysics
    ContactJana Poláková,, Tel.: 541 517 244
    Year of Publishing2022
    Electronic address
Number of the records: 1