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Liquid water contains the building blocks of diverse ice phases

Water molecules can arrange into a liquid with complex hydrogen-bond networks and at least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a puzzle how or whether this multitude of arrangements in different phases of water are related. Here we investigate the st...

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Detalles Bibliográficos
Autores principales: Monserrat, Bartomeu, Brandenburg, Jan Gerit, Engel, Edgar A., Cheng, Bingqing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7666157/
https://www.ncbi.nlm.nih.gov/pubmed/33188195
http://dx.doi.org/10.1038/s41467-020-19606-y
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author Monserrat, Bartomeu
Brandenburg, Jan Gerit
Engel, Edgar A.
Cheng, Bingqing
author_facet Monserrat, Bartomeu
Brandenburg, Jan Gerit
Engel, Edgar A.
Cheng, Bingqing
author_sort Monserrat, Bartomeu
collection PubMed
description Water molecules can arrange into a liquid with complex hydrogen-bond networks and at least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a puzzle how or whether this multitude of arrangements in different phases of water are related. Here we investigate the structural similarities between liquid water and a comprehensive set of 54 ice phases in simulations, by directly comparing their local environments using general atomic descriptors, and also by demonstrating that a machine-learning potential trained on liquid water alone can predict the densities, lattice energies, and vibrational properties of the ices. The finding that the local environments characterising the different ice phases are found in water sheds light on the phase behavior of water, and rationalizes the transferability of water models between different phases.
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spelling pubmed-76661572020-11-17 Liquid water contains the building blocks of diverse ice phases Monserrat, Bartomeu Brandenburg, Jan Gerit Engel, Edgar A. Cheng, Bingqing Nat Commun Article Water molecules can arrange into a liquid with complex hydrogen-bond networks and at least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a puzzle how or whether this multitude of arrangements in different phases of water are related. Here we investigate the structural similarities between liquid water and a comprehensive set of 54 ice phases in simulations, by directly comparing their local environments using general atomic descriptors, and also by demonstrating that a machine-learning potential trained on liquid water alone can predict the densities, lattice energies, and vibrational properties of the ices. The finding that the local environments characterising the different ice phases are found in water sheds light on the phase behavior of water, and rationalizes the transferability of water models between different phases. Nature Publishing Group UK 2020-11-13 /pmc/articles/PMC7666157/ /pubmed/33188195 http://dx.doi.org/10.1038/s41467-020-19606-y Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Monserrat, Bartomeu
Brandenburg, Jan Gerit
Engel, Edgar A.
Cheng, Bingqing
Liquid water contains the building blocks of diverse ice phases
title Liquid water contains the building blocks of diverse ice phases
title_full Liquid water contains the building blocks of diverse ice phases
title_fullStr Liquid water contains the building blocks of diverse ice phases
title_full_unstemmed Liquid water contains the building blocks of diverse ice phases
title_short Liquid water contains the building blocks of diverse ice phases
title_sort liquid water contains the building blocks of diverse ice phases
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7666157/
https://www.ncbi.nlm.nih.gov/pubmed/33188195
http://dx.doi.org/10.1038/s41467-020-19606-y
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