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Hydrogen-bond potential for ice VIII-X phase transition
Repulsive force between the O-H bonding electrons and the O:H nonbonding pair within hydrogen bond (O-H:O) is an often overlooked interaction which dictates the extraordinary recoverability and sensitivity of water and ice. Here, we present a potential model for this hidden force opposing ice compre...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5107924/ https://www.ncbi.nlm.nih.gov/pubmed/27841335 http://dx.doi.org/10.1038/srep37161 |
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author | Zhang, Xi Chen, Shun Li, Jichen |
author_facet | Zhang, Xi Chen, Shun Li, Jichen |
author_sort | Zhang, Xi |
collection | PubMed |
description | Repulsive force between the O-H bonding electrons and the O:H nonbonding pair within hydrogen bond (O-H:O) is an often overlooked interaction which dictates the extraordinary recoverability and sensitivity of water and ice. Here, we present a potential model for this hidden force opposing ice compression of ice VIII-X phase transition based on the density functional theory (DFT) and neutron scattering observations. We consider the H-O bond covalent force, the O:H nonbond dispersion force, and the hidden force to approach equilibrium under compression. Due to the charge polarization within the O:H-O bond, the curvatures of the H-O bond and the O:H nonbond potentials show opposite sign before transition, resulting in the asymmetric relaxation of H-O and O:H (O:H contraction and H-O elongation) and the H(+) proton centralization towards phase X. When cross the VIII-X phase boundary, both H-O and O:H contract slightly. The potential model reproduces the VIII-X phase transition as observed in experiment. Development of the potential model may provide a choice for further calculations of water anomalies. |
format | Online Article Text |
id | pubmed-5107924 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-51079242016-11-22 Hydrogen-bond potential for ice VIII-X phase transition Zhang, Xi Chen, Shun Li, Jichen Sci Rep Article Repulsive force between the O-H bonding electrons and the O:H nonbonding pair within hydrogen bond (O-H:O) is an often overlooked interaction which dictates the extraordinary recoverability and sensitivity of water and ice. Here, we present a potential model for this hidden force opposing ice compression of ice VIII-X phase transition based on the density functional theory (DFT) and neutron scattering observations. We consider the H-O bond covalent force, the O:H nonbond dispersion force, and the hidden force to approach equilibrium under compression. Due to the charge polarization within the O:H-O bond, the curvatures of the H-O bond and the O:H nonbond potentials show opposite sign before transition, resulting in the asymmetric relaxation of H-O and O:H (O:H contraction and H-O elongation) and the H(+) proton centralization towards phase X. When cross the VIII-X phase boundary, both H-O and O:H contract slightly. The potential model reproduces the VIII-X phase transition as observed in experiment. Development of the potential model may provide a choice for further calculations of water anomalies. Nature Publishing Group 2016-11-14 /pmc/articles/PMC5107924/ /pubmed/27841335 http://dx.doi.org/10.1038/srep37161 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Article Zhang, Xi Chen, Shun Li, Jichen Hydrogen-bond potential for ice VIII-X phase transition |
title | Hydrogen-bond potential for ice VIII-X phase transition |
title_full | Hydrogen-bond potential for ice VIII-X phase transition |
title_fullStr | Hydrogen-bond potential for ice VIII-X phase transition |
title_full_unstemmed | Hydrogen-bond potential for ice VIII-X phase transition |
title_short | Hydrogen-bond potential for ice VIII-X phase transition |
title_sort | hydrogen-bond potential for ice viii-x phase transition |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5107924/ https://www.ncbi.nlm.nih.gov/pubmed/27841335 http://dx.doi.org/10.1038/srep37161 |
work_keys_str_mv | AT zhangxi hydrogenbondpotentialforiceviiixphasetransition AT chenshun hydrogenbondpotentialforiceviiixphasetransition AT lijichen hydrogenbondpotentialforiceviiixphasetransition |