Structure of Simple Dipolar Water-Like Fluids: Primitive Model and Hard Tetrahedra.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F21%3A00550769" target="_blank" >RIV/67985858:_____/21:00550769 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/21:43896425

Výsledek na webu

<a href="https://www.frontiersin.org/articles/10.3389/fchem.2021.783741/full" target="_blank" >https://www.frontiersin.org/articles/10.3389/fchem.2021.783741/full</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3389/fchem.2021.783741" target="_blank" >10.3389/fchem.2021.783741</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structure of Simple Dipolar Water-Like Fluids: Primitive Model and Hard Tetrahedra.

Popis výsledku v původním jazyce

Dipolar versions of two qualitatively different types of simple short range model fluids which exhibit the phenomenon of hydrogen bonding and which could thus serve as a reference in equations of state for associating fluids have been considered: the primitive model of water descending from the TIP4P model and the fluid of hard tetrahedra. The hydrogen bonding structure exhibited by the latter model results from purely repulsive interactions whereas in the first model the hydrogen bonding interaction is explicitly incorporated in the model. Since the water molecules bear a strong dipole moment, the effect of the added dipole-dipole interaction on the structure of the two short-range models is therefore examined considering them both in the full and screened dipole-dipole modifications. It is found that the hydrogen bonding structure in the primitive model resulting from the site-site interactions is so strong that the additional dipole-dipole interaction has only a marginal effect on its structure and contributes thus only to the internal energy. On the contrary, even only a weak dipole-dipole interaction destroys the original hydrogen bonding structure of the hard tetrahedron fluid, to preserve it, a screened dipole-dipole interaction has to be used in the equation of state development.

Název v anglickém jazyce

Structure of Simple Dipolar Water-Like Fluids: Primitive Model and Hard Tetrahedra.

Popis výsledku anglicky

Dipolar versions of two qualitatively different types of simple short range model fluids which exhibit the phenomenon of hydrogen bonding and which could thus serve as a reference in equations of state for associating fluids have been considered: the primitive model of water descending from the TIP4P model and the fluid of hard tetrahedra. The hydrogen bonding structure exhibited by the latter model results from purely repulsive interactions whereas in the first model the hydrogen bonding interaction is explicitly incorporated in the model. Since the water molecules bear a strong dipole moment, the effect of the added dipole-dipole interaction on the structure of the two short-range models is therefore examined considering them both in the full and screened dipole-dipole modifications. It is found that the hydrogen bonding structure in the primitive model resulting from the site-site interactions is so strong that the additional dipole-dipole interaction has only a marginal effect on its structure and contributes thus only to the internal energy. On the contrary, even only a weak dipole-dipole interaction destroys the original hydrogen bonding structure of the hard tetrahedron fluid, to preserve it, a screened dipole-dipole interaction has to be used in the equation of state development.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA20-06825S" target="_blank" >GA20-06825S: Využití iontových kapalin k dělení azeotropních směsí: Experiment, simulace a modelování</a><br>

Návaznosti

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

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Frontiers in Chemistry

ISSN

2296-2646

e-ISSN

2296-2646

Svazek periodika

97

Číslo periodika v rámci svazku

7 DEC

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

10

Strana od-do

783741

Kód UT WoS článku

000743040400001

EID výsledku v databázi Scopus

2-s2.0-85121602293