Atomistic simulation framework for molten salt vapor–liquid equilibrium prediction and its application to NaCl
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Atomistic simulation framework for molten salt vapor–liquid equilibrium prediction and its application to NaCl
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
1089-7690
Volume of the periodical
156
Issue of the periodical within the volume
14
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
144501
UT code for WoS article
000874325800001
EID of the result in the Scopus database
2-s2.0-85128487297