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Electrofreezing of Liquid Ammonia

[Image: see text] 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 in...

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Autores principales: Cassone, Giuseppe, Sponer, Jiri, Sponer, Judit E., Saija, Franz
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9619927/
https://www.ncbi.nlm.nih.gov/pubmed/36255376
http://dx.doi.org/10.1021/acs.jpclett.2c02576
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author Cassone, Giuseppe
Sponer, Jiri
Sponer, Judit E.
Saija, Franz
author_facet Cassone, Giuseppe
Sponer, Jiri
Sponer, Judit E.
Saija, Franz
author_sort Cassone, Giuseppe
collection PubMed
description [Image: see text] 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.
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spelling pubmed-96199272022-11-01 Electrofreezing of Liquid Ammonia Cassone, Giuseppe Sponer, Jiri Sponer, Judit E. Saija, Franz J Phys Chem Lett [Image: see text] 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. American Chemical Society 2022-10-18 2022-10-27 /pmc/articles/PMC9619927/ /pubmed/36255376 http://dx.doi.org/10.1021/acs.jpclett.2c02576 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Cassone, Giuseppe
Sponer, Jiri
Sponer, Judit E.
Saija, Franz
Electrofreezing of Liquid Ammonia
title Electrofreezing of Liquid Ammonia
title_full Electrofreezing of Liquid Ammonia
title_fullStr Electrofreezing of Liquid Ammonia
title_full_unstemmed Electrofreezing of Liquid Ammonia
title_short Electrofreezing of Liquid Ammonia
title_sort electrofreezing of liquid ammonia
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9619927/
https://www.ncbi.nlm.nih.gov/pubmed/36255376
http://dx.doi.org/10.1021/acs.jpclett.2c02576
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