Vapor-Liquid Equilibrium Simulations of the SCPDP Model of Water.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F02%3A27020238" target="_blank" >RIV/67985858:_____/02:27020238 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Vapor-Liquid Equilibrium Simulations of the SCPDP Model of Water.

Original language description

Molecular simulations were carried out using the self-consistent point dipole polarizability model (SCPDP) of water in the region of vapor-liquid equilibrium. The methods of isothermal-isochoric molecular dynamics (NVT-MD) and Gibbs ensemble Monte Carlo(GEMC) were employed to calculate orthobaric densities and vapor pressures; NVT-MD also yields surface tensions and interface thickness. Agreement was found between the two methods, particularly at lower temperatures, but compared with experimental results, this model over-predicts vapor pressures and densities, and under-predicts the liquid density, surface tension, and interface thickness. The interface thickness predicted by the SCPDP model showed better agreement with experimental results than a simpler extended point charge model (SPC/E).

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

—

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2002

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemical Physics Letters

ISSN

0009-2614

e-ISSN

—

Volume of the periodical

357

Issue of the periodical within the volume

3-4

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

6

Pages from-to

189-194

UT code for WoS article

—

EID of the result in the Scopus database

—