On Molecular-Based Equations of State: Perturbation Theories, Simple Models, and SAFT Modeling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F20%3A43896145" target="_blank" >RIV/44555601:13440/20:43896145 - isvavai.cz</a>

Výsledek na webu

<a href="https://ui.adsabs.harvard.edu/abs/2020FrP.....8..287N/abstract" target="_blank" >https://ui.adsabs.harvard.edu/abs/2020FrP.....8..287N/abstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3389/fphy.2020.00287" target="_blank" >10.3389/fphy.2020.00287</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On Molecular-Based Equations of State: Perturbation Theories, Simple Models, and SAFT Modeling

Popis výsledku v původním jazyce

With the exception of purely empirical equations of state, the remaining equations can bear the tag &quot;molecular based.&quot; Depending on their derivation, their molecular basis varies from those having only some traits of ideas/results of molecular considerations to equations obtained truly by application of statistical mechanics. Starting from formulations of statistical mechanics of liquids, a general scheme for derivation of truly perturbed equations is formulated. Two approaches, Bottom-Up and Top-Down, are identified, and the individual steps are discussed in detail along with several rules that reflect the essentials of the physics of fluids, which should be observed. Approximations and simplifications used in the implementation of the scheme are then analyzed in light of these rules, and a classification of equations of state is introduced. To exemplify these approaches in detail, theoretical and SAFT routes toward an equation of state are considered for water along with a potential way of merging these two approaches to obtain a reliable equation with a potential topredictthe behavior of real fluids and not only to correlate them.

Název v anglickém jazyce

On Molecular-Based Equations of State: Perturbation Theories, Simple Models, and SAFT Modeling

Popis výsledku anglicky

With the exception of purely empirical equations of state, the remaining equations can bear the tag &quot;molecular based.&quot; Depending on their derivation, their molecular basis varies from those having only some traits of ideas/results of molecular considerations to equations obtained truly by application of statistical mechanics. Starting from formulations of statistical mechanics of liquids, a general scheme for derivation of truly perturbed equations is formulated. Two approaches, Bottom-Up and Top-Down, are identified, and the individual steps are discussed in detail along with several rules that reflect the essentials of the physics of fluids, which should be observed. Approximations and simplifications used in the implementation of the scheme are then analyzed in light of these rules, and a classification of equations of state is introduced. To exemplify these approaches in detail, theoretical and SAFT routes toward an equation of state are considered for water along with a potential way of merging these two approaches to obtain a reliable equation with a potential topredictthe behavior of real fluids and not only to correlate them.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Frontiers in physics

ISSN

2296-424X

e-ISSN

—

Svazek periodika

2020

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

17

Strana od-do

"nestrankovano"

Kód UT WoS článku

000576925800001

EID výsledku v databázi Scopus

2-s2.0-85092748649