A molecular-dynamics study of the equation of state of water using a fluctuating-charge model

Authors
Yoshii, N Miyauchi, R Miura, S Okazaki, S
Citation
N. Yoshii et al., A molecular-dynamics study of the equation of state of water using a fluctuating-charge model, CHEM P LETT, 317(3-5), 2000, pp. 414-420
Citations number
24
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
317
Issue
3-5
Year of publication
2000
Pages
414 - 420
Database
ISI
SICI code
0009-2614(20000204)317:3-5<414:AMSOTE>2.0.ZU;2-X
Abstract
The equation of state (EOS) and critical constants are reported for a fluct uating-charge model of water, based on P rho T data from a series of molecu lar dynamics (MD) calculations. Since unphysical divergence of the partial charges sometimes occurred in the course of MD calculations, the model (TIP 4P-FQ) was slightly modified to avoid this erroneous behavior. The EOS was determined by fitting the calculated P rho T data to a model EOS. The calcu lated critical constants are in good agreement with the experimental values . (C) 2000 Elsevier Science B.V. All rights reserved.