Artículo
Abstract:
Molecular-dynamics simulations have been performed for ionic aqueous aggregates in the vapour phase using the simple point-charge model to represent H2O-H2O interactions. To obtain equilibrium configurations efficiently by molecular-dynamics simulation model water molecules from bulk steam were allowed to collide against the surface of the simulation sphere at the average collision rate In this way we have obtained, for the first time, information about the configuration of ionic aggregates in model steam for two thermodynamic state points. Water molecules surrounding the ionic aggregates show liquid-like density confirming the existence of strong microheterogeneity in steam when it contains ions. The results show that the detailed distribution of H2O in the aggregates must be known for the formulation of plausible models for ions in steam. Evidence indicates that in steam, charged aggregates are relatively stable compared with neutral ones by their greater capacity to attract water molecules towards them.
Registro:
| Documento: | Artículo |
| Título: | Ionic aggregates in steam. Part 1. - Equilibrium configurations |
| Autor: | Margulis, C.; Laria, D.; Fernandez-Prini, R. |
| Filiación: | INQUIMAE, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón II, 1428-Capital Federal, Argentina Departamento Química de Reactores, Comisión Nacional de Energía Atómica, Av. Libertador 8250, 1429-Capital Federal, Argentina |
| Año: | 1996 |
| Volumen: | 92 |
| Número: | 15 |
| Página de inicio: | 2703 |
| Página de fin: | 2708 |
| DOI: | http://dx.doi.org/10.1039/FT9969202703 |
| Título revista: | Journal of the Chemical Society - Faraday Transactions |
| ISSN: | 09565000 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09565000_v92_n15_p2703_Margulis |
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Citas:
---------- APA ----------
Margulis, C., Laria, D. & Fernandez-Prini, R. (1996) . Ionic aggregates in steam. Part 1. - Equilibrium configurations. Journal of the Chemical Society - Faraday Transactions, 92(15), 2703-2708.http://dx.doi.org/10.1039/FT9969202703
---------- CHICAGO ----------
Margulis, C., Laria, D., Fernandez-Prini, R. "Ionic aggregates in steam. Part 1. - Equilibrium configurations" . Journal of the Chemical Society - Faraday Transactions 92, no. 15 (1996) : 2703-2708.http://dx.doi.org/10.1039/FT9969202703
---------- MLA ----------
Margulis, C., Laria, D., Fernandez-Prini, R. "Ionic aggregates in steam. Part 1. - Equilibrium configurations" . Journal of the Chemical Society - Faraday Transactions, vol. 92, no. 15, 1996, pp. 2703-2708.http://dx.doi.org/10.1039/FT9969202703
---------- VANCOUVER ----------
Margulis, C., Laria, D., Fernandez-Prini, R. Ionic aggregates in steam. Part 1. - Equilibrium configurations. 1996;92(15):2703-2708.http://dx.doi.org/10.1039/FT9969202703
