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...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2017-04-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-017-01095-7 |
| _version_ | 1818842459350761472 |
|---|---|
| author | Imre Bakó László Pusztai László Temleitner |
| author_facet | Imre Bakó László Pusztai László Temleitner |
| author_sort | Imre Bakó |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-19T04:42:19Z |
| format | Article |
| id | doaj.art-2cee2ba753fc4284b16595dfb9dc7907 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-19T04:42:19Z |
| publishDate | 2017-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-2cee2ba753fc4284b16595dfb9dc79072022-12-21T20:35:34ZengNature PortfolioScientific Reports2045-23222017-04-01711710.1038/s41598-017-01095-7Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixturesImre Bakó0László Pusztai1László Temleitner2Research Centre for Natural Sciences, Hungarian Academy of SciencesInstitute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of SciencesInstitute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of SciencesAbstract 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.https://doi.org/10.1038/s41598-017-01095-7 |
| spellingShingle | Imre Bakó László Pusztai László Temleitner Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures Scientific Reports |
| title | 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_short | 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 |
| url | https://doi.org/10.1038/s41598-017-01095-7 |
| work_keys_str_mv | AT imrebako decreasingtemperatureenhancestheformationofsixfoldhydrogenbondedringsinwaterrichwatermethanolmixtures AT laszlopusztai decreasingtemperatureenhancestheformationofsixfoldhydrogenbondedringsinwaterrichwatermethanolmixtures AT laszlotemleitner decreasingtemperatureenhancestheformationofsixfoldhydrogenbondedringsinwaterrichwatermethanolmixtures |