Two-dimensional multiple-histogram method applied to isothermal-isobaric Monte Carlo simulations of molecular clusters
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F14%3A86090898" target="_blank" >RIV/61989100:27240/14:86090898 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/14:86090898
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0010465514000770" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0010465514000770</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cpc.2014.02.024" target="_blank" >10.1016/j.cpc.2014.02.024</a>
Alternative languages
Result language
angličtina
Original language name
Two-dimensional multiple-histogram method applied to isothermal-isobaric Monte Carlo simulations of molecular clusters
Original language description
A two-dimensional multiple-histogram method for isothermal-isobaric ensemble is discussed in detail, implemented for isothermal-isobaric Monte Carlo simulations of molecular clusters, and employed in a case study on phase changes in pure water clusters containing 15 through 21 water molecules. Full phase diagrams of these clusters are reported in the temperature-pressure plane over a broad range of temperatures (T = 30-800 K) and pressures P = 10(3)-10(9) Pa. The main focus of the work is on the structural transformation occurring in the solid phase of these clusters and leading from cluster structures with all molecules on the cluster surface to cage-like structures with one molecule inside, and on how the transformation is influenced by increased pressure and temperature.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computer Physics Communications
ISSN
0010-4655
e-ISSN
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Volume of the periodical
185
Issue of the periodical within the volume
6
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
11
Pages from-to
1595-1605
UT code for WoS article
000337929400010
EID of the result in the Scopus database
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