Thermodynamics and structure of supercooled water. II.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F22%3A00562583" target="_blank" >RIV/67985858:_____/22:00562583 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/22:43897073

Výsledek na webu

<a href="https://hdl.handle.net/11104/0334889" target="_blank" >https://hdl.handle.net/11104/0334889</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2022.120508" target="_blank" >10.1016/j.molliq.2022.120508</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Thermodynamics and structure of supercooled water. II.

Popis výsledku v původním jazyce

Thermodynamic and structural properties of TIP4P/ice water have been studied in detail in the region of the expected occurrence of the second critical point. Various structure order parameters along with the Delaunay tessellation and density histogram have been used with a focus on their ability and mutual consistency to provide the necessary information. Whereas density histograms clearly show the bimodal distribution corresponding to the coexistence of two metastable density states, most of the standard structural parameters provided only information about the increase in the level of molecular order with lowered temperature. Only the parameter called the local structure index and parameters based on the Delaunay tessellation provided information consistent with the density histogram. The bimodality in these parameters has been connected to the anomalous behavior of the isothermal compressibility which increases in the supercooled region gaining the -shape form which a sign of the presence of the critical point. In addition, an attempt to link the structures of supercooled water to that of an underlying disordered ice is made.

Název v anglickém jazyce

Thermodynamics and structure of supercooled water. II.

Popis výsledku anglicky

Thermodynamic and structural properties of TIP4P/ice water have been studied in detail in the region of the expected occurrence of the second critical point. Various structure order parameters along with the Delaunay tessellation and density histogram have been used with a focus on their ability and mutual consistency to provide the necessary information. Whereas density histograms clearly show the bimodal distribution corresponding to the coexistence of two metastable density states, most of the standard structural parameters provided only information about the increase in the level of molecular order with lowered temperature. Only the parameter called the local structure index and parameters based on the Delaunay tessellation provided information consistent with the density histogram. The bimodality in these parameters has been connected to the anomalous behavior of the isothermal compressibility which increases in the supercooled region gaining the -shape form which a sign of the presence of the critical point. In addition, an attempt to link the structures of supercooled water to that of an underlying disordered ice is made.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA22-03380S" target="_blank" >GA22-03380S: Vodné směsi se solemi při extrémních podmínkách - přesné experimenty, molekulární simulace a modelování</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

367

Číslo periodika v rámci svazku

1 DEC

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

120508

Kód UT WoS článku

000881198200010

EID výsledku v databázi Scopus

2-s2.0-85139841393