Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures

Abstract The evolution of the structure of liquid water-methanol mixtures as a function of temperature has been studied by molecular dynamics simulations, with a focus on hydrogen bonding. The combination of the OPLS-AA (all atom) potential model of methanol and the widely used SPC/E water model has...

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Autores principales:	Imre Bakó, László Pusztai, László Temleitner
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/2cee2ba753fc4284b16595dfb9dc7907
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spelling	oai:doaj.org-article:2cee2ba753fc4284b16595dfb9dc79072021-12-02T11:40:33ZDecreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures10.1038/s41598-017-01095-72045-2322https://doaj.org/article/2cee2ba753fc4284b16595dfb9dc79072017-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-01095-7https://doaj.org/toc/2045-2322Abstract The evolution of the structure of liquid water-methanol mixtures as a function of temperature has been studied by molecular dynamics simulations, with a focus on hydrogen bonding. The combination of the OPLS-AA (all atom) potential model of methanol and the widely used SPC/E water model has provided excellent agreement with measured X-ray diffraction data over the temperature range between 298 and 213 K, for mixtures with methanol molar fractions of 0.2, 0.3 and 0.4. Hydrogen bonds (HB-s) have been identified via a combined geometric/energetic, as well as via a purely geometric definition. The number of recognizable hydrogen bonded ring structures in some cases doubles while lowering the temperature from 298 to 213 K; the number of sixfold rings increases most significantly. An evolution towards the structure of hexagonal ice, that contains only sixfold hydrogen bonded rings, has thus been detected on cooling water-methanol mixtures.Imre BakóLászló PusztaiLászló TemleitnerNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Imre Bakó László Pusztai László Temleitner Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures
description	Abstract The evolution of the structure of liquid water-methanol mixtures as a function of temperature has been studied by molecular dynamics simulations, with a focus on hydrogen bonding. The combination of the OPLS-AA (all atom) potential model of methanol and the widely used SPC/E water model has provided excellent agreement with measured X-ray diffraction data over the temperature range between 298 and 213 K, for mixtures with methanol molar fractions of 0.2, 0.3 and 0.4. Hydrogen bonds (HB-s) have been identified via a combined geometric/energetic, as well as via a purely geometric definition. The number of recognizable hydrogen bonded ring structures in some cases doubles while lowering the temperature from 298 to 213 K; the number of sixfold rings increases most significantly. An evolution towards the structure of hexagonal ice, that contains only sixfold hydrogen bonded rings, has thus been detected on cooling water-methanol mixtures.
format	article
author	Imre Bakó László Pusztai László Temleitner
author_facet	Imre Bakó László Pusztai László Temleitner
author_sort	Imre Bakó
title	Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures
title_short	Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures
title_full	Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures
title_fullStr	Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures
title_full_unstemmed	Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures
title_sort	decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/2cee2ba753fc4284b16595dfb9dc7907
work_keys_str_mv	AT imrebako decreasingtemperatureenhancestheformationofsixfoldhydrogenbondedringsinwaterrichwatermethanolmixtures AT laszlopusztai decreasingtemperatureenhancestheformationofsixfoldhydrogenbondedringsinwaterrichwatermethanolmixtures AT laszlotemleitner decreasingtemperatureenhancestheformationofsixfoldhydrogenbondedringsinwaterrichwatermethanolmixtures
_version_	1718395572697694208

Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures

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