Atomistic simulation framework for molten salt vapor–liquid equilibrium prediction and its application to NaCl
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F22%3A00562496" target="_blank" >RIV/67985858:_____/22:00562496 - isvavai.cz</a>
Výsledek na webu
<a href="https://hdl.handle.net/11104/0334823" target="_blank" >https://hdl.handle.net/11104/0334823</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0089455" target="_blank" >10.1063/5.0089455</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Atomistic simulation framework for molten salt vapor–liquid equilibrium prediction and its application to NaCl
Popis výsledku v původním jazyce
Knowledge of the vapor–liquid equilibrium (VLE) properties of molten salts is important in the design of thermal energy storage systems for solar power and nuclear energy production applications. The high temperatures involved make their experimental determination problematic, and the development of both macroscopic thermodynamic correlations and predictive molecular-based methodologies are complicated by the requirement to appropriately incorporate the chemically reacting vapor-phase species. We derive a general thermodynamic-based atomistic simulation framework for molten salt VLE prediction and show its application to NaCl. Its input quantities are temperature-dependent ideal-gas free energy data for the vapor phase reactions and density and residual chemical potential data for the liquid. If these are not available experimentally, the former may be predicted using standard electronic structure software, and the latter may be predicted by means of classical atomistic simulation methodology. The framework predicts the temperature dependence of vapor pressure, coexisting phase densities, vapor phase composition, and vaporization enthalpy. It also predicts the concentrations of vapor phase species present in minor amounts (such as the free ions), quantities that are extremely difficult to measure experimentally. We furthermore use the results to obtain an approximation to the complete VLE binodal dome and the critical properties. We verify the framework for molten NaCl, for which experimentally based density and chemical potential data are available in the literature. We then apply it to the analysis of NaCl simulation data for two commonly used atomistic force fields. The framework can be readily extended to molten salt mixtures and to ionic liquids.
Název v anglickém jazyce
Atomistic simulation framework for molten salt vapor–liquid equilibrium prediction and its application to NaCl
Popis výsledku anglicky
Knowledge of the vapor–liquid equilibrium (VLE) properties of molten salts is important in the design of thermal energy storage systems for solar power and nuclear energy production applications. The high temperatures involved make their experimental determination problematic, and the development of both macroscopic thermodynamic correlations and predictive molecular-based methodologies are complicated by the requirement to appropriately incorporate the chemically reacting vapor-phase species. We derive a general thermodynamic-based atomistic simulation framework for molten salt VLE prediction and show its application to NaCl. Its input quantities are temperature-dependent ideal-gas free energy data for the vapor phase reactions and density and residual chemical potential data for the liquid. If these are not available experimentally, the former may be predicted using standard electronic structure software, and the latter may be predicted by means of classical atomistic simulation methodology. The framework predicts the temperature dependence of vapor pressure, coexisting phase densities, vapor phase composition, and vaporization enthalpy. It also predicts the concentrations of vapor phase species present in minor amounts (such as the free ions), quantities that are extremely difficult to measure experimentally. We furthermore use the results to obtain an approximation to the complete VLE binodal dome and the critical properties. We verify the framework for molten NaCl, for which experimentally based density and chemical potential data are available in the literature. We then apply it to the analysis of NaCl simulation data for two commonly used atomistic force fields. The framework can be readily extended to molten salt mixtures and to ionic liquids.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2022
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
1089-7690
Svazek periodika
156
Číslo periodika v rámci svazku
14
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
12
Strana od-do
144501
Kód UT WoS článku
000874325800001
EID výsledku v databázi Scopus
2-s2.0-85128487297