Supercooled water in two dimensions: Structure and thermodynamics of the Mercedes-Benz model

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F23%3A00573919" target="_blank" >RIV/67985858:_____/23:00573919 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/23:43897822

Výsledek na webu

<a href="https://hdl.handle.net/11104/0344300" target="_blank" >https://hdl.handle.net/11104/0344300</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2023.122445" target="_blank" >10.1016/j.molliq.2023.122445</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Supercooled water in two dimensions: Structure and thermodynamics of the Mercedes-Benz model

Popis výsledku v původním jazyce

The two-dimensional Mercedes-Benz model of water has been studied by molecular simulations over a wide range of thermodynamic conditions as an attempt to locate the supercooled region where a liquid-liquid separation and, potentially, also other structures may occur. Both the correlation functions and a number of local structure factors have been used to identify different structural arrangements. These include, in addition to the hexatic phase, also the hexagon, pentagon, and quadruplet arrangements. All these structures result from the competition between the hydrogen bonding and Lennard-Jones interactions and their effect at different temperatures and pressures. Based on the obtained results, an attempt is made to sketch a (rather complex) phase diagram of the model.

Název v anglickém jazyce

Supercooled water in two dimensions: Structure and thermodynamics of the Mercedes-Benz model

Popis výsledku anglicky

The two-dimensional Mercedes-Benz model of water has been studied by molecular simulations over a wide range of thermodynamic conditions as an attempt to locate the supercooled region where a liquid-liquid separation and, potentially, also other structures may occur. Both the correlation functions and a number of local structure factors have been used to identify different structural arrangements. These include, in addition to the hexatic phase, also the hexagon, pentagon, and quadruplet arrangements. All these structures result from the competition between the hydrogen bonding and Lennard-Jones interactions and their effect at different temperatures and pressures. Based on the obtained results, an attempt is made to sketch a (rather complex) phase diagram of the model.

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

2023

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

386

Číslo periodika v rámci svazku

SEP 15

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

13

Strana od-do

122445

Kód UT WoS článku

001036835100001

EID výsledku v databázi Scopus

2-s2.0-85163880933