Phase transitions in free water nanoparticles. Theoretical modeling of [H2O](48) and [H2O](118)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F15%3A86094706" target="_blank" >RIV/61989100:27240/15:86094706 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/15:86094706
Result on the web
<a href="http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C4CP04909H#!divAbstract" target="_blank" >http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C4CP04909H#!divAbstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4cp04909h" target="_blank" >10.1039/c4cp04909h</a>
Alternative languages
Result language
angličtina
Original language name
Phase transitions in free water nanoparticles. Theoretical modeling of [H2O](48) and [H2O](118)
Original language description
Classical parallel-tempering Monte Carlo simulations of [H2O](48) and [H2O](118) have been performed in the isothermal-isobaric ensemble and a two-dimensional multiple-histogram method has been used to calculate the heat capacity of the two clusters. A semiempirical procedure is proposed for the inclusion of quantum effects and transformed heat capacity profiles are compared with state-of-the-art experimental data [C. Hock et al., Phys. Rev. Lett., 2009, 103, 073401]. A very good agreement is achieved.A detailed analysis of the simulation data is provided to gain an insight into the nature of the phase change which takes place in the two clusters at T approximate to 100 K.
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/ED1.1.00%2F02.0070" target="_blank" >ED1.1.00/02.0070: IT4Innovations Centre of Excellence</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
17
Issue of the periodical within the volume
16
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
10532-10537
UT code for WoS article
000352707200025
EID of the result in the Scopus database
2-s2.0-84927925614