On a molecular origin of properties of water

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F22%3A43897242" target="_blank" >RIV/44555601:13440/22:43897242 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0167732222016397" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732222016397</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2022.120100" target="_blank" >10.1016/j.molliq.2022.120100</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On a molecular origin of properties of water

Popis výsledku v původním jazyce

Using the Reference-Average-Mayer perturbation theory, effective temperature-dependent site-site potentials are constructed from a realistic water model to provide a missing direct link between complex force fields (intermolecular interaction models) and artificial simple theoretical models used to explain properties of supercooled water. It is shown, using the TIP4P interaction model, that the effective site-site interactions change qualitatively their character with changes of thermodynamic conditions and assume, at low temperatures, the form of a double well which gives rise to the existence of two metastable forms of supercooled water. Since the theory possesses capacity to provide the site-site correlation functions even in an analytic form it may form a basis for developing a molecular-based equation of state of water.

Název v anglickém jazyce

On a molecular origin of properties of water

Popis výsledku anglicky

Using the Reference-Average-Mayer perturbation theory, effective temperature-dependent site-site potentials are constructed from a realistic water model to provide a missing direct link between complex force fields (intermolecular interaction models) and artificial simple theoretical models used to explain properties of supercooled water. It is shown, using the TIP4P interaction model, that the effective site-site interactions change qualitatively their character with changes of thermodynamic conditions and assume, at low temperatures, the form of a double well which gives rise to the existence of two metastable forms of supercooled water. Since the theory possesses capacity to provide the site-site correlation functions even in an analytic form it may form a basis for developing a molecular-based equation of state of water.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

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

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

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

2022

Číslo periodika v rámci svazku

365

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

3

Strana od-do

"nestrankovano"

Kód UT WoS článku

000848421300015

EID výsledku v databázi Scopus

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