0555436 - BFÚ 2022 RIV NL eng J - Journal Article
Cassone, G. - Šponer, Jiří - Saija, F.
Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids.
Topics in Catalysis. Roč. 65, č. 1-4 (2022), s. 40-58. ISSN 1022-5528. E-ISSN 1572-9028
Institutional support: RVO:68081707
Keywords : aqueous-solutions * proton-transfer * prebiotic synthesis * functional theory * ionic-diffusion * water ices
OECD category: Physical chemistry
Impact factor: 3.6, year: 2022
Method of publishing: Limited access
Result website:
https://link.springer.com/article/10.1007/s11244-021-01487-0
DOI: https://doi.org/10.1007/s11244-021-01487-0

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.

Permanent Link: http://hdl.handle.net/11104/0329955