Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarization

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F15%3A43886658" target="_blank" >RIV/44555601:13440/15:43886658 - isvavai.cz</a>

Alternative codes found

RIV/67985858:_____/15:00472716

Result on the web

<a href="http://dx.doi.org/10.1021/acs.jpcb.5b00595" target="_blank" >http://dx.doi.org/10.1021/acs.jpcb.5b00595</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcb.5b00595" target="_blank" >10.1021/acs.jpcb.5b00595</a>

Result language

angličtina

Original language name

Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarization

Original language description

We developed the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. For that purpose we adapted the recently proposed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantities fromthe actual GCP water model.

Czech name

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Czech description

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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/LH12019" target="_blank" >LH12019: NONADDITIVE INTERACTIONS IN AQUEOUS SOLUTIONS OF ELECTROLYTES: ROLE OF POLARIZIBILITY AND CROSS INTERACTIONS</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2015

Confidentiality

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

Name of the periodical

Journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces and biophysical

ISSN

1520-6106

e-ISSN

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Volume of the periodical

119

Issue of the periodical within the volume

15

Country of publishing house

US - UNITED STATES

Number of pages

20

Pages from-to

55010-5019

UT code for WoS article

000353249400012

EID of the result in the Scopus database

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