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Excess protons in mesoscopic water-acetone nanoclusters

Autor
Semino, R.; Marti, J.; Guardia, E.; Laria, D.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
2012-11-19
Volum
137
Número
19
Pàgina inicial
1
Pàgina final
8
DOI
https://doi.org/10.1063/1.4766201 Obrir en finestra nova
Projecte finançador
SIMULACIÓN POR DINÁMICA MOLECULAR DE SISTEMAS CONDENSADOS
Repositori
http://hdl.handle.net/2117/16982 Obrir en finestra nova
URL
http://jcp.aip.org/resource/1/jcpsa6/v137/i19/p194301_s1 Obrir en finestra nova
Resum
We carried out molecular dynamics simulation experiments to examine equilibrium and dynamical characteristics of the solvation of excess protons in mesoscopic, [m:n] binary polar clusters comprising m = 50 water molecules and n = 6, 25, and 100 acetone molecules. Contrasting from what is found in conventional macroscopic phases, the characteristics of the proton solvation are dictated, to a large extent, by the nature of the concentration fluctuations prevailing within the clusters. At low aceto...
Citació
Semino, R. [et al.]. Excess protons in mesoscopic water-acetone nanoclusters. "Journal of chemical physics", 19 Novembre 2012, vol. 137, núm. 19, p. 194301-1-194301-8.
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
FIPACOM - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants