High Pressure Structural Transitions in Kr Clathrate-Like Clusters

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

High Pressure Structural Transitions in Kr Clathrate-Like Clusters

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

High Pressure Structural Transitions in Kr Clathrate-Like Clusters

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BJ - Termodynamika

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

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Svazek periodika

120

Číslo periodika v rámci svazku

45

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

26093-26102

Kód UT WoS článku

000388429100049

EID výsledku v databázi Scopus

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