Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F12%3A86082376" target="_blank" >RIV/61989100:27240/12:86082376 - isvavai.cz</a>
Alternative codes found
RIV/61988987:17310/12:A13016LX RIV/61989100:27740/12:86082376
Result on the web
<a href="http://dx.doi.org/10.1039/c2cp41966a" target="_blank" >http://dx.doi.org/10.1039/c2cp41966a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c2cp41966a" target="_blank" >10.1039/c2cp41966a</a>

Result language
angličtina
Original language name
Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4
Original language description
Thermal properties and structures of the water cluster containing fifteen molecules, either pure or doped with methane, are studied via classical parallel tempering Monte Carlo calculations in the isothermal?isobaric ensemble. The main emphasis is on structural transformations the cluster undergoes with increasing temperature and pressure. A simple TIP4P interaction model is employed for water and the unified-atom approximation with a Lennard-Jones potential is used to model the methane?water interaction. The results are compared with the data obtained recently for zero temperature via evolutionary algorithm calculations
Czech name
—
Czech description
—

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
—

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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)