Effects of translational and rotational degrees of freedom on the properties of model water

Molecular dynamics simulations with separate thermostats for rotational and translational motions were used to study the effects of these degrees of freedom on the structure of water at a fixed density. To describe water molecules, we used the SPC/E model. The results indicate that an increase of th...

Full description

Bibliographic Details
Main Authors: T. Mohorič, B. Hribar-Lee, V. Vlachy
Format: Article
Language:English
Published: Institute for Condensed Matter Physics 2015-03-01
Series:Condensed Matter Physics
Subjects:
Online Access:http://dx.doi.org/10.5488/CMP.18.13004
_version_ 1818777742496235520
author T. Mohorič
B. Hribar-Lee
V. Vlachy
author_facet T. Mohorič
B. Hribar-Lee
V. Vlachy
author_sort T. Mohorič
collection DOAJ
description Molecular dynamics simulations with separate thermostats for rotational and translational motions were used to study the effects of these degrees of freedom on the structure of water at a fixed density. To describe water molecules, we used the SPC/E model. The results indicate that an increase of the rotational temperature, T<sub>R</sub>, causes a significant breaking of the hydrogen bonds. This is not the case, at least not to such an extent, when the translational temperature, T<sub>T</sub>, is raised. The probability of finding an empty spherical cavity (no water molecule present) of a given size, strongly decreases with an increase of T<sub>R</sub>, but this only marginally affects the free energy of the hydrophobe insertion. The excess internal energy increases proportionally with an increase of T<sub>R</sub>, while an increase of T<sub>T</sub> yields a much smaller effect at high temperatures. The diffusion coefficient of water exhibits a non-monotonous behaviour with an increase of the rotational temperature.
first_indexed 2024-12-18T11:33:40Z
format Article
id doaj.art-74b32935b6424ac99250ece49665217c
institution Directory Open Access Journal
issn 1607-324X
language English
last_indexed 2024-12-18T11:33:40Z
publishDate 2015-03-01
publisher Institute for Condensed Matter Physics
record_format Article
series Condensed Matter Physics
spelling doaj.art-74b32935b6424ac99250ece49665217c2022-12-21T21:09:33ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2015-03-011821300410.5488/CMP.18.13004Effects of translational and rotational degrees of freedom on the properties of model water T. Mohorič B. Hribar-LeeV. VlachyMolecular dynamics simulations with separate thermostats for rotational and translational motions were used to study the effects of these degrees of freedom on the structure of water at a fixed density. To describe water molecules, we used the SPC/E model. The results indicate that an increase of the rotational temperature, T<sub>R</sub>, causes a significant breaking of the hydrogen bonds. This is not the case, at least not to such an extent, when the translational temperature, T<sub>T</sub>, is raised. The probability of finding an empty spherical cavity (no water molecule present) of a given size, strongly decreases with an increase of T<sub>R</sub>, but this only marginally affects the free energy of the hydrophobe insertion. The excess internal energy increases proportionally with an increase of T<sub>R</sub>, while an increase of T<sub>T</sub> yields a much smaller effect at high temperatures. The diffusion coefficient of water exhibits a non-monotonous behaviour with an increase of the rotational temperature.http://dx.doi.org/10.5488/CMP.18.13004water structuredegrees of freedommolecular dynamics
spellingShingle T. Mohorič
B. Hribar-Lee
V. Vlachy
Effects of translational and rotational degrees of freedom on the properties of model water
Condensed Matter Physics
water structure
degrees of freedom
molecular dynamics
title Effects of translational and rotational degrees of freedom on the properties of model water
title_full Effects of translational and rotational degrees of freedom on the properties of model water
title_fullStr Effects of translational and rotational degrees of freedom on the properties of model water
title_full_unstemmed Effects of translational and rotational degrees of freedom on the properties of model water
title_short Effects of translational and rotational degrees of freedom on the properties of model water
title_sort effects of translational and rotational degrees of freedom on the properties of model water
topic water structure
degrees of freedom
molecular dynamics
url http://dx.doi.org/10.5488/CMP.18.13004
work_keys_str_mv AT tmohoric effectsoftranslationalandrotationaldegreesoffreedomonthepropertiesofmodelwater
AT bhribarlee effectsoftranslationalandrotationaldegreesoffreedomonthepropertiesofmodelwater
AT vvlachy effectsoftranslationalandrotationaldegreesoffreedomonthepropertiesofmodelwater