Thermodynamic properties of water from SAFT and CPA equations of state: A comprehensive assessment

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F22%3A00559855" target="_blank" >RIV/61388998:_____/22:00559855 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/67985858:_____/22:00559855 RIV/60461373:22340/22:43924911 RIV/44555601:13440/22:43897241

Výsledek na webu

<a href="https://hdl.handle.net/11104/0333038" target="_blank" >https://hdl.handle.net/11104/0333038</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2022.119769" target="_blank" >10.1016/j.molliq.2022.119769</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Thermodynamic properties of water from SAFT and CPA equations of state: A comprehensive assessment

Popis výsledku v původním jazyce

The performance of eight versions of the representative and most commonly used Statistical-AssociationFluid-Theory (SAFT) equations of state for water along with the Cubic-Plus-Association (CPA) equation are examined in detail both throughout the entire liquid phase region and at supercritical conditions. In addition to the temperature-pressure dependence of density, the fundamental response functions, namely, isothermal compressibility, isobaric expansivity, and isobaric heat capacity, have been evaluated and compared with experimental data along five isobars from P = 0:1 MPa up to 1000 MPa, and along four isotherms within the range from 300 K to 750 K. It turns out that to draw a general conclusion on the quality and accuracy of these equations (for pure water) is practically impossible with different equations reproducing reasonably well different properties and at different thermodynamic conditions but failing in other instances. In general, the equations seem to be able to capture simple pressure dependence at isothermal conditions but fail primarily in estimating isobaric properties. All the equations tend to perform reasonably well at pressures above the critical one where the excluded volume begins to predominate and the effect of hydrogen bonding becomes insignificant, but fail again at very high pressures, and have the most serious problems with predicting the residual isobaric heat capacity. The most successful results are obtained from the recently developed Association Dependent PC-SAFT equation, which can be mainly attributed to its fitting using a broader set of experimental data compared to other equations, nonetheless, its performance still cannot be considered as overall reliable.

Název v anglickém jazyce

Thermodynamic properties of water from SAFT and CPA equations of state: A comprehensive assessment

Popis výsledku anglicky

The performance of eight versions of the representative and most commonly used Statistical-AssociationFluid-Theory (SAFT) equations of state for water along with the Cubic-Plus-Association (CPA) equation are examined in detail both throughout the entire liquid phase region and at supercritical conditions. In addition to the temperature-pressure dependence of density, the fundamental response functions, namely, isothermal compressibility, isobaric expansivity, and isobaric heat capacity, have been evaluated and compared with experimental data along five isobars from P = 0:1 MPa up to 1000 MPa, and along four isotherms within the range from 300 K to 750 K. It turns out that to draw a general conclusion on the quality and accuracy of these equations (for pure water) is practically impossible with different equations reproducing reasonably well different properties and at different thermodynamic conditions but failing in other instances. In general, the equations seem to be able to capture simple pressure dependence at isothermal conditions but fail primarily in estimating isobaric properties. All the equations tend to perform reasonably well at pressures above the critical one where the excluded volume begins to predominate and the effect of hydrogen bonding becomes insignificant, but fail again at very high pressures, and have the most serious problems with predicting the residual isobaric heat capacity. The most successful results are obtained from the recently developed Association Dependent PC-SAFT equation, which can be mainly attributed to its fitting using a broader set of experimental data compared to other equations, nonetheless, its performance still cannot be considered as overall reliable.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20303 - Thermodynamics

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

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

362

Číslo periodika v rámci svazku

Sep 15

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

17

Strana od-do

119769

Kód UT WoS článku

000831695900004

EID výsledku v databázi Scopus

2-s2.0-85134335197