A remark on hard body fluids: density versus packing fraction and excluded volume

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F24%3A00581801" target="_blank" >RIV/67985858:_____/24:00581801 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/24:43898149

Výsledek na webu

<a href="https://hdl.handle.net/11104/0349951" target="_blank" >https://hdl.handle.net/11104/0349951</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2024.2304648" target="_blank" >10.1080/00268976.2024.2304648</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A remark on hard body fluids: density versus packing fraction and excluded volume

Popis výsledku v původním jazyce

Various hard body fluids are used as a reference term in molecular-based equations of state. Originally, these models were obtained either intuitively (as rigid geometrical objects) or by speculative physical considerations (e.g. pseudo-hard bodies). Considering a proper perturbation theory for molecular fluids, these n-site fused-hard-sphere models descend from the complex force field by a well-defined procedure but may also differ in dependence on the used additional approximations. As individual bodies, they are geometrical objects but their mutual interaction may be more complex including also non-additive hard sphere site-site interactions. The properties of such bodies may be expressed as a function of the number density, packing fraction or the overall excluded volume and these different scalings may also lead to even qualitatively different physical conclusions. This becomes particularly important when properties of different fluids are to be compared. This problem is discussed and exemplified by considering both convex body models and hard body models descending from realistic force fields with a specific focus on water and lower alcohols.

Název v anglickém jazyce

A remark on hard body fluids: density versus packing fraction and excluded volume

Popis výsledku anglicky

Various hard body fluids are used as a reference term in molecular-based equations of state. Originally, these models were obtained either intuitively (as rigid geometrical objects) or by speculative physical considerations (e.g. pseudo-hard bodies). Considering a proper perturbation theory for molecular fluids, these n-site fused-hard-sphere models descend from the complex force field by a well-defined procedure but may also differ in dependence on the used additional approximations. As individual bodies, they are geometrical objects but their mutual interaction may be more complex including also non-additive hard sphere site-site interactions. The properties of such bodies may be expressed as a function of the number density, packing fraction or the overall excluded volume and these different scalings may also lead to even qualitatively different physical conclusions. This becomes particularly important when properties of different fluids are to be compared. This problem is discussed and exemplified by considering both convex body models and hard body models descending from realistic force fields with a specific focus on water and lower alcohols.

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

1362-3028

Svazek periodika

122

Číslo periodika v rámci svazku

21-22

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

e2304648

Kód UT WoS článku

001144268700001

EID výsledku v databázi Scopus

2-s2.0-85182446234