Artículo

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" (2017) Journal of Physical Chemistry A. 121(13):2597-2602
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Abstract:

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.

Registro:

Documento: Artículo
Título:Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion
Autor:Perez Sirkin, Y.A.; Factorovich, M.H.; Molinero, V.; Scherlis, D.A.
Filiación:Departamento de Quimica Inorganica, Analitica y Quimica Fisica/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires, C1428EHA, Argentina
Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, UT 84112-0850, United States
Palabras clave: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
Año:2017
Volumen:121
Número:13
Página de inicio:2597
Página de fin:2602
DOI: http://dx.doi.org/10.1021/acs.jpca.7b00642
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
Registro:http://digital.bl.fcen.uba.ar/collection/paper/document/paper_10895639_v121_n13_p2597_PerezSirkin

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Citas:

---------- APA ----------
Perez Sirkin, Y.A., Factorovich, M.H., Molinero, V. & Scherlis, D.A. (2017) . Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion. Journal of Physical Chemistry A, 121(13), 2597-2602.
http://dx.doi.org/10.1021/acs.jpca.7b00642
---------- CHICAGO ----------
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" . Journal of Physical Chemistry A 121, no. 13 (2017) : 2597-2602.
http://dx.doi.org/10.1021/acs.jpca.7b00642
---------- MLA ----------
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" . Journal of Physical Chemistry A, vol. 121, no. 13, 2017, pp. 2597-2602.
http://dx.doi.org/10.1021/acs.jpca.7b00642
---------- VANCOUVER ----------
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. J Phys Chem A. 2017;121(13):2597-2602.
http://dx.doi.org/10.1021/acs.jpca.7b00642