Common features of orientational order at the temperature of maximum density for various water models: Molecular dynamics study

Young In Jhon, Kyoung Tai No, Mu Shik Jhon

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Canonical ensembles for liquid water were obtained from molecular dynamics simulations at various temperatures using the TIP5P, TIP4P-FQ, TTP4P, and SPC/E water models at a fixed density of 1 g/cm3. From these ensembles, it was found that the distributions of the orientational order parameter q of these models showed similar patterns as temperature changed except that the distributions were shifted relative to each other by the difference of their temperature of maximum density (TMD). The four models exhibited similar distributions and average values of orientational order around their respective TMDs, and these common features were investigated in detail especially. The current study suggests that the unique microscopic configuration of water molecules cause TMD phenomenon in any reasonable water model. This finding provides a useful tool in the development of new water potentials by offering guidelines to predict the TMD, avoiding troublesome isothermal-isobaric ensemble simulations.

Original languageEnglish
Pages (from-to)9897-9899
Number of pages3
JournalJournal of Physical Chemistry B
Volume111
Issue number33
DOIs
Publication statusPublished - 2007 Aug 23

Fingerprint

Molecular dynamics
molecular dynamics
Water
water
Temperature
temperature
simulation
Molecules
causes
Computer simulation
Liquids
liquids
configurations
molecules

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

@article{bd510b69e2ff4b69b25fe8d419d19770,
title = "Common features of orientational order at the temperature of maximum density for various water models: Molecular dynamics study",
abstract = "Canonical ensembles for liquid water were obtained from molecular dynamics simulations at various temperatures using the TIP5P, TIP4P-FQ, TTP4P, and SPC/E water models at a fixed density of 1 g/cm3. From these ensembles, it was found that the distributions of the orientational order parameter q of these models showed similar patterns as temperature changed except that the distributions were shifted relative to each other by the difference of their temperature of maximum density (TMD). The four models exhibited similar distributions and average values of orientational order around their respective TMDs, and these common features were investigated in detail especially. The current study suggests that the unique microscopic configuration of water molecules cause TMD phenomenon in any reasonable water model. This finding provides a useful tool in the development of new water potentials by offering guidelines to predict the TMD, avoiding troublesome isothermal-isobaric ensemble simulations.",
author = "Jhon, {Young In} and No, {Kyoung Tai} and Jhon, {Mu Shik}",
year = "2007",
month = "8",
day = "23",
doi = "10.1021/jp074683h",
language = "English",
volume = "111",
pages = "9897--9899",
journal = "Journal of Physical Chemistry B Materials",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "33",

}

Common features of orientational order at the temperature of maximum density for various water models : Molecular dynamics study. / Jhon, Young In; No, Kyoung Tai; Jhon, Mu Shik.

In: Journal of Physical Chemistry B, Vol. 111, No. 33, 23.08.2007, p. 9897-9899.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Common features of orientational order at the temperature of maximum density for various water models

T2 - Molecular dynamics study

AU - Jhon, Young In

AU - No, Kyoung Tai

AU - Jhon, Mu Shik

PY - 2007/8/23

Y1 - 2007/8/23

N2 - Canonical ensembles for liquid water were obtained from molecular dynamics simulations at various temperatures using the TIP5P, TIP4P-FQ, TTP4P, and SPC/E water models at a fixed density of 1 g/cm3. From these ensembles, it was found that the distributions of the orientational order parameter q of these models showed similar patterns as temperature changed except that the distributions were shifted relative to each other by the difference of their temperature of maximum density (TMD). The four models exhibited similar distributions and average values of orientational order around their respective TMDs, and these common features were investigated in detail especially. The current study suggests that the unique microscopic configuration of water molecules cause TMD phenomenon in any reasonable water model. This finding provides a useful tool in the development of new water potentials by offering guidelines to predict the TMD, avoiding troublesome isothermal-isobaric ensemble simulations.

AB - Canonical ensembles for liquid water were obtained from molecular dynamics simulations at various temperatures using the TIP5P, TIP4P-FQ, TTP4P, and SPC/E water models at a fixed density of 1 g/cm3. From these ensembles, it was found that the distributions of the orientational order parameter q of these models showed similar patterns as temperature changed except that the distributions were shifted relative to each other by the difference of their temperature of maximum density (TMD). The four models exhibited similar distributions and average values of orientational order around their respective TMDs, and these common features were investigated in detail especially. The current study suggests that the unique microscopic configuration of water molecules cause TMD phenomenon in any reasonable water model. This finding provides a useful tool in the development of new water potentials by offering guidelines to predict the TMD, avoiding troublesome isothermal-isobaric ensemble simulations.

UR - http://www.scopus.com/inward/record.url?scp=34548566160&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34548566160&partnerID=8YFLogxK

U2 - 10.1021/jp074683h

DO - 10.1021/jp074683h

M3 - Article

C2 - 17672501

AN - SCOPUS:34548566160

VL - 111

SP - 9897

EP - 9899

JO - Journal of Physical Chemistry B Materials

JF - Journal of Physical Chemistry B Materials

SN - 1520-6106

IS - 33

ER -