Počet záznamů: 1
Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids
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SYSNO ASEP 0555436 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids Tvůrce(i) Cassone, G. (IT)
Šponer, Jiří (BFU-R) RID, ORCID
Saija, F. (IT)Celkový počet autorů 3 Zdroj.dok. Topics in Catalysis. - : Springer - ISSN 1022-5528
Roč. 65, č. 1-4 (2022), s. 40-58Poč.str. 19 s. Forma vydání Tištěná - P Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova aqueous-solutions ; proton-transfer ; prebiotic synthesis ; functional theory ; ionic-diffusion ; water ices Obor OECD Physical chemistry Způsob publikování Omezený přístup Institucionální podpora BFU-R - RVO:68081707 UT WOS 000682412300001 EID SCOPUS 85112620055 DOI 10.1007/s11244-021-01487-0 Anotace Electric 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. Pracoviště Biofyzikální ústav Kontakt Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Rok sběru 2022 Elektronická adresa https://link.springer.com/article/10.1007/s11244-021-01487-0
Počet záznamů: 1