High Pressure Structural Transitions in Kr Clathrate-Like Clusters
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F16%3A86098837" target="_blank" >RIV/61989100:27740/16:86098837 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpcc.6b07584" target="_blank" >http://dx.doi.org/10.1021/acs.jpcc.6b07584</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.6b07584" target="_blank" >10.1021/acs.jpcc.6b07584</a>
Alternative languages
Result language
angličtina
Original language name
High Pressure Structural Transitions in Kr Clathrate-Like Clusters
Original language description
Classical thermodynamic properties of a size specific Kr clathrate-like cluster, modeled by an ab initio and a semiempirical Kr-water potential, were computed from parallel-tempering Monte Carlo simulations. The temperature and pressure dependence of the cluster's heat capacity was studied, and phase diagrams were constructed using a multiple histogram method. By associating the heat capacity (maxima) and the Pearson correlation coefficient (minima/maxima) 9 ri values with the phase transitions, attempts were made to identify such changes to particular cluster structures. Various isomers were computed by local optimizations of the interaction enthalpy at a set of randomly selected configurations at each temperature-pressure grid point. Their energy distributions and relative abundances were then employed to assign the observed phase transitions of the cluster. It was found that the structural changes at high pressures are related to Kr clathrate-like cages, such as those of the sI, sII, and sH hydrates, as well as a new one at higher pressures, formed by tetragons and pentagons. Such transitions, at low temperatures and as pressure increases, are related to the topology of the intermolecular interactions, that are becoming accessible by the sampling in the MC simulations, through the employed volume model.
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
BJ - Thermodynamics
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>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
120
Issue of the periodical within the volume
45
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
26093-26102
UT code for WoS article
000388429100049
EID of the result in the Scopus database
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