Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion

The incidence of charged particles on the nucleation and the stability of aqueous aggregates and aerosols was reported more than a century ago. Many studies have been conducted ever since to characterize the stability, structure, and nucleation barrier of ion-water droplets. Most of these studies ha...

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Detalles Bibliográficos
Autor principal: Molinero, Valeria Paula
Publicado: 2017
Materias:
Aerosols
Aggregates
Charged particles
Computation theory
Free energy
Hydrostatic pressure
Ions
Nucleation
Classical nucleation theory
Classical thermodynamics
Cluster sizes
Critical size
Free energy surface
Ion-water interactions
Molecular simulations
Nucleation barrier
Stability
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v121_n13_p2597_PerezSirkin
http://hdl.handle.net/20.500.12110/paper_10895639_v121_n13_p2597_PerezSirkin
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10895639_v121_n13_p2597_PerezSirkin
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spelling paper:paper_10895639_v121_n13_p2597_PerezSirkin2023-06-08T16:06:36Z Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion Molinero, Valeria Paula Aerosols Aggregates Charged particles Computation theory Free energy Hydrostatic pressure Ions Nucleation Classical nucleation theory Classical thermodynamics Cluster sizes Critical size Free energy surface Ion-water interactions Molecular simulations Nucleation barrier Stability The incidence of charged particles on the nucleation and the stability of aqueous aggregates and aerosols was reported more than a century ago. Many studies have been conducted ever since to characterize the stability, structure, and nucleation barrier of ion-water droplets. Most of these studies have focused on the free-energy surface as a function of cluster size, with an emphasis on the role of ionic charge and radius. This knowledge is fundamental to go beyond the rudimentary ion-induced classical nucleation theory. In the present article, we address this problem from a different perspective, by computing the vapor pressures of (H2O)nLi+ and (H2O)nCl- aggregates using molecular simulations. Our calculations shed light on the structure, the critical size, the range of stability, and the role of ion-water interactions in aqueous clusters. Moreover, they allow one to assess the accuracy of the classical thermodynamic model, highlighting its strengths and weaknesses. © 2017 American Chemical Society. Fil:Molinero, V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2017 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v121_n13_p2597_PerezSirkin http://hdl.handle.net/20.500.12110/paper_10895639_v121_n13_p2597_PerezSirkin
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Aerosols
Aggregates
Charged particles
Computation theory
Free energy
Hydrostatic pressure
Ions
Nucleation
Classical nucleation theory
Classical thermodynamics
Cluster sizes
Critical size
Free energy surface
Ion-water interactions
Molecular simulations
Nucleation barrier
Stability
spellingShingle Aerosols
Aggregates
Charged particles
Computation theory
Free energy
Hydrostatic pressure
Ions
Nucleation
Classical nucleation theory
Classical thermodynamics
Cluster sizes
Critical size
Free energy surface
Ion-water interactions
Molecular simulations
Nucleation barrier
Stability
Molinero, Valeria Paula
Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion
topic_facet Aerosols
Aggregates
Charged particles
Computation theory
Free energy
Hydrostatic pressure
Ions
Nucleation
Classical nucleation theory
Classical thermodynamics
Cluster sizes
Critical size
Free energy surface
Ion-water interactions
Molecular simulations
Nucleation barrier
Stability
description The incidence of charged particles on the nucleation and the stability of aqueous aggregates and aerosols was reported more than a century ago. Many studies have been conducted ever since to characterize the stability, structure, and nucleation barrier of ion-water droplets. Most of these studies have focused on the free-energy surface as a function of cluster size, with an emphasis on the role of ionic charge and radius. This knowledge is fundamental to go beyond the rudimentary ion-induced classical nucleation theory. In the present article, we address this problem from a different perspective, by computing the vapor pressures of (H2O)nLi+ and (H2O)nCl- aggregates using molecular simulations. Our calculations shed light on the structure, the critical size, the range of stability, and the role of ion-water interactions in aqueous clusters. Moreover, they allow one to assess the accuracy of the classical thermodynamic model, highlighting its strengths and weaknesses. © 2017 American Chemical Society.
author Molinero, Valeria Paula
author_facet Molinero, Valeria Paula
author_sort Molinero, Valeria Paula
title Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion
title_short Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion
title_full Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion
title_fullStr Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion
title_full_unstemmed Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion
title_sort stability and vapor pressure of aqueous aggregates and aerosols containing a monovalent ion
publishDate 2017
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v121_n13_p2597_PerezSirkin
http://hdl.handle.net/20.500.12110/paper_10895639_v121_n13_p2597_PerezSirkin
work_keys_str_mv AT molinerovaleriapaula stabilityandvaporpressureofaqueousaggregatesandaerosolscontainingamonovalention
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