Vapor-Liquid Equilibria from the Triple Point Up to the Critical Point for the New Generation of TIP4P-like Models: TIP4P/Ew, TIP4P/2005, and TIP4P/Ice

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F06%3A00055181" target="_blank" >RIV/67985858:_____/06:00055181 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/06:00003286

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Vapor-Liquid Equilibria from the Triple Point Up to the Critical Point for the New Generation of TIP4P-like Models: TIP4P/Ew, TIP4P/2005, and TIP4P/Ice

Original language description

The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice and can be considered as modified versions of the TIP4P model. Recently, the melting point for each of these models has been computed, making it possible for the first time to compute the complete vapor-liquid equilibria curve from the triple point to the critical point. In particular, TIP4P/2005 provides a critical temperature just 7K below the experimental result as well as an extraordinarily good description of the liquid densities from the triple point to the critical point. All TIP4P-like models present a ratio of the triple point temperature to the critical point temperature ofabout 0.39. As is the case for any effective potential neglecting many body forces, TIP4P/2005 fails in describing simultaneously the vapor and the liquid phases of water.

Czech name

Rovnováha kapalina-pára od trojného do kritického bodu nové třídy TIP4P modelu: TIP4P/Ew, TIP4P/2005 a TIP4P/Ice

Czech description

Za použití Gibbs-Duhemovy simulace byla určena rovnováha kapalina-pára tří nedávno navržených modelů vody v rozmezí od trojného do kritického bodu. Všechny tři modely dávají správně rozsah existence kaplan fúze a ačkoliv TIP4P/2005 model nevystihuje přesně rovnováhu, zdá se být v současnosti nejlepší ze všech modelů efektivních potenciálů vody.

Type

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

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/1ET400720409" target="_blank" >1ET400720409: Applicationof advanced simulation methods for studying the structure, physico-chemical properties, and preparationof composites and nanomaterials</a><br>

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2006

Confidentiality

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

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Volume of the periodical

125

Issue of the periodical within the volume

3

Country of publishing house

US - UNITED STATES

Number of pages

7

Pages from-to

034503-034509

UT code for WoS article

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EID of the result in the Scopus database

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