Toward an accurate equation of state for hard polyhedron fluids

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F25%3A00638692" target="_blank" >RIV/67985858:_____/25:00638692 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/25:43899220

Výsledek na webu

<a href="https://doi.org/10.1063/5.0264106" target="_blank" >https://doi.org/10.1063/5.0264106</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0264106" target="_blank" >10.1063/5.0264106</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Toward an accurate equation of state for hard polyhedron fluids

Popis výsledku v původním jazyce

An alternative to corrected high-order virial expansions to derive an accurate equation of state for fluids made up of bodies of extreme nonsphericity is proposed. Instead of empirically corrected virial expansions of high order, we use the virial coefficients within the functional form of the hard convex body equation of state. The balance between the accuracy of the equation and the number of the used virial coefficients and adjustable parameters is examined. First, for the fluid of tetrahedra, the recommended equation with only three virial coefficients and four adjustable parameters is considered for the complete set of fourteen polyhedron fluids. An excellent agreement with simulation data is achieved for all the models. The next equation in accuracy is the equation of Tian et al. [Phys. Chem. Chem. Phys. 21, 13109 (2019)], which employs seven virial coefficients and two adjustable parameters. The results are also compared with purely theoretical equations, which are considerably inferior and have unpredictable accuracy for different models.

Název v anglickém jazyce

Toward an accurate equation of state for hard polyhedron fluids

Popis výsledku anglicky

An alternative to corrected high-order virial expansions to derive an accurate equation of state for fluids made up of bodies of extreme nonsphericity is proposed. Instead of empirically corrected virial expansions of high order, we use the virial coefficients within the functional form of the hard convex body equation of state. The balance between the accuracy of the equation and the number of the used virial coefficients and adjustable parameters is examined. First, for the fluid of tetrahedra, the recommended equation with only three virial coefficients and four adjustable parameters is considered for the complete set of fourteen polyhedron fluids. An excellent agreement with simulation data is achieved for all the models. The next equation in accuracy is the equation of Tian et al. [Phys. Chem. Chem. Phys. 21, 13109 (2019)], which employs seven virial coefficients and two adjustable parameters. The results are also compared with purely theoretical equations, which are considerably inferior and have unpredictable accuracy for different models.

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

2025

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

163

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

014504

Kód UT WoS článku

001523088600007

EID výsledku v databázi Scopus

2-s2.0-105009692545