Electrofreezing of Liquid Ammonia

0569232 - BFÚ 2023 RIV US eng J - Článek v odborném periodiku
Cassone, G. - Šponer, Jiří - Šponer, Judit E. - Saija, F.
Electrofreezing of Liquid Ammonia.
Journal of Physical Chemistry Letters. Roč. 13, č. 42 (2022), s. 9889-9894. ISSN 1948-7185
Institucionální podpora: RVO:68081707
Klíčová slova: ELECTRIC-FIELDS * MOLECULAR-DYNAMICS * WATER
Obor OECD: Physical chemistry
Impakt faktor: 5.7, rok: 2022
Způsob publikování: Open access
https://pubs.acs.org/doi/10.1021/acs.jpclett.2c02576

Here we prove that, in addition to temperature and pressure, another important thermodynamic variable permits the exploration of the phase diagram of ammonia: the electric field. By means of (path integral) ab initio molecular dynamics simulations, we predict that, upon applying intense electric fields on ammonia, the electrofreezing phenomenon occurs, leading the liquid toward a novel ferroelectric solid phase. This study proves that electric fields can generally be exploited as the access key to otherwise-unreachable regions in phase diagrams, unveiling the existence of new condensed-phase structures. Furthermore, the reported findings have manifold practical implications, from the safe storage and transportation of ammonia to the understanding of the solid structures this compound forms in planetary contexts.
Trvalý link: https://hdl.handle.net/11104/0340620