Gibbs Ensemble Simulation on Polarizable Models: Vapor-liquid Equilibrium in Baranyai-Kiss Models of Water
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F13%3A00424669" target="_blank" >RIV/67985858:_____/13:00424669 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/13:43885107
Result on the web
<a href="http://dx.doi.org/10.1016/j.fluid.2013.10.015" target="_blank" >http://dx.doi.org/10.1016/j.fluid.2013.10.015</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.fluid.2013.10.015" target="_blank" >10.1016/j.fluid.2013.10.015</a>
Alternative languages
Result language
angličtina
Original language name
Gibbs Ensemble Simulation on Polarizable Models: Vapor-liquid Equilibrium in Baranyai-Kiss Models of Water
Original language description
The multi-particle-move Monte Carlo methodology is implemented for Gibbs ensemble Monte Carlo (GEMC) simulations and applied to two recent Baranyai-Kiss polarizable models of water. In addition to obtaining and reporting the GEMC data for the consideredmodels, attention is paid also to technical parts of simulations, particularly to the long-range corrections. A detailed analysis identifies the reasons for discrepancies found between the present results and those reported in literature. The problem lies in the application of incomplete long-range corrections in previous studies. It turns out that in fact both considered models are in better agreement with experiment than originally reported.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
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
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Fluid Phase Equilibria
ISSN
0378-3812
e-ISSN
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Volume of the periodical
360
Issue of the periodical within the volume
DEC 25
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
15
Pages from-to
472-476
UT code for WoS article
000329416000060
EID of the result in the Scopus database
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