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 language | English |
|---|---|
| Pages (from-to) | 9897-9899 |
| Number of pages | 3 |
| Journal | Journal of Physical Chemistry B |
| Volume | 111 |
| Issue number | 33 |
| DOIs | |
| Publication status | Published - 2007 Aug 23 |
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All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry
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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 journal › Article
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 -