Computational investigations of the thermodynamic properties of size-selected water and Ar-water clusters: high-pressure transitions

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F15%3A86094890" target="_blank" >RIV/61989100:27240/15:86094890 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/15:86094890
Result on the web
<a href="http://dx.doi.org/10.1039/c4cp04862h" target="_blank" >http://dx.doi.org/10.1039/c4cp04862h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4cp04862h" target="_blank" >10.1039/c4cp04862h</a>

Result language
angličtina
Original language name
Computational investigations of the thermodynamic properties of size-selected water and Ar-water clusters: high-pressure transitions
Original language description
Classical parallel-tempering Monte Carlo simulations in the isothermal-isobaric ensemble were carried out for the (H2O)(20) and Ar(H2O)(20) clusters, over a wide range of temperatures (30-1000 K) and pressures (3 kPa-10 GPa) in order to study their thermodynamic properties and structural changes. The TIP4P/ice water model is employed for the water-water interactions, while both semiempirical and ab initio-based potentials are used to model the interaction between the rare-gas atoms and the water molecules. Temperature-pressure phase diagrams for these cluster systems were constructed by employing a two-dimensional multiple-histogram method. Structural changes were detected by analyzing the heat capacity landscape and the Pearson correlation coefficientprofile for the interaction energy and volume. Those at high pressure correspond to solid-to-solid transitions and are found to be related to clathrate-like cages around the Ar atom. It is also shown that the formation and thermodynamic
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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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)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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