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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989100:27740/15:86094890

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

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

CEP obor

BJ - Termodynamika

OECD FORD obor

—

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)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

17

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

8792-8801

Kód UT WoS článku

000351933600030

EID výsledku v databázi Scopus

—