Ionic aggregates in steam. 2. Standard chemical potentials

KCl and NaCl in model steam have been studied by molecular dynamics. The distribution of H 2O around the ions has been established and their orientation compared to that predicted for point dipoles. Residual chemical potentials for the ionic species in steam have been calculated from the results of...

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Autor principal:	Fernández-Prini, R.
Formato:	JOUR
Materias:	Computer simulation Hydration Ions Molecular orientation Potassium compounds Sodium chloride Solubility Steam Thermodynamic properties Ionic aggregate Potassium chloride Molecular dynamics
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_10895647_v102_n1_p257_FernandezPrini
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_10895647_v102_n1_p257_FernandezPrini
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spelling	todo:paper_10895647_v102_n1_p257_FernandezPrini2023-10-03T16:04:53Z Ionic aggregates in steam. 2. Standard chemical potentials Fernández-Prini, R. Computer simulation Hydration Ions Molecular orientation Potassium compounds Sodium chloride Solubility Steam Thermodynamic properties Ionic aggregate Potassium chloride Molecular dynamics KCl and NaCl in model steam have been studied by molecular dynamics. The distribution of H 2O around the ions has been established and their orientation compared to that predicted for point dipoles. Residual chemical potentials for the ionic species in steam have been calculated from the results of the simulations using the Kirkwood coupling parameter method. With this information it has been possible to calculate the association constant of ions into pairs and the solubility of the solid salts in steam. The results are in a good agreement with the scarce experimental information available. Thermodynamic quantities for ions in steam are compared with those for the hydration of the same ions in water at different temperatures. Fil:Fernández-Prini, R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10895647_v102_n1_p257_FernandezPrini
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Computer simulation Hydration Ions Molecular orientation Potassium compounds Sodium chloride Solubility Steam Thermodynamic properties Ionic aggregate Potassium chloride Molecular dynamics
spellingShingle	Computer simulation Hydration Ions Molecular orientation Potassium compounds Sodium chloride Solubility Steam Thermodynamic properties Ionic aggregate Potassium chloride Molecular dynamics Fernández-Prini, R. Ionic aggregates in steam. 2. Standard chemical potentials
topic_facet	Computer simulation Hydration Ions Molecular orientation Potassium compounds Sodium chloride Solubility Steam Thermodynamic properties Ionic aggregate Potassium chloride Molecular dynamics
description	KCl and NaCl in model steam have been studied by molecular dynamics. The distribution of H 2O around the ions has been established and their orientation compared to that predicted for point dipoles. Residual chemical potentials for the ionic species in steam have been calculated from the results of the simulations using the Kirkwood coupling parameter method. With this information it has been possible to calculate the association constant of ions into pairs and the solubility of the solid salts in steam. The results are in a good agreement with the scarce experimental information available. Thermodynamic quantities for ions in steam are compared with those for the hydration of the same ions in water at different temperatures.
format	JOUR
author	Fernández-Prini, R.
author_facet	Fernández-Prini, R.
author_sort	Fernández-Prini, R.
title	Ionic aggregates in steam. 2. Standard chemical potentials
title_short	Ionic aggregates in steam. 2. Standard chemical potentials
title_full	Ionic aggregates in steam. 2. Standard chemical potentials
title_fullStr	Ionic aggregates in steam. 2. Standard chemical potentials
title_full_unstemmed	Ionic aggregates in steam. 2. Standard chemical potentials
title_sort	ionic aggregates in steam. 2. standard chemical potentials
url	http://hdl.handle.net/20.500.12110/paper_10895647_v102_n1_p257_FernandezPrini
work_keys_str_mv	AT fernandezprinir ionicaggregatesinsteam2standardchemicalpotentials
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Ionic aggregates in steam. 2. Standard chemical potentials

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