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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todo:paper_10895639_v121_n13_p2597_PerezSirkin2023-10-03T16:04:51Z Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion Perez Sirkin, Y.A. Factorovich, M.H. Molinero, V. Scherlis, D.A. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 Perez Sirkin, Y.A. Factorovich, M.H. Molinero, V. Scherlis, D.A. 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. |
format |
JOUR |
author |
Perez Sirkin, Y.A. Factorovich, M.H. Molinero, V. Scherlis, D.A. |
author_facet |
Perez Sirkin, Y.A. Factorovich, M.H. Molinero, V. Scherlis, D.A. |
author_sort |
Perez Sirkin, Y.A. |
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 |
url |
http://hdl.handle.net/20.500.12110/paper_10895639_v121_n13_p2597_PerezSirkin |
work_keys_str_mv |
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1782027048266498048 |