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The aqueous solvation of sodium chloride: a Monte Carlo transition path sampling study

Autor
Marti, J.; Csajka, F.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
2000-07-06
Volum
113
Número
3
Pàgina inicial
1154
Pàgina final
1161
DOI
https://doi.org/10.1063/1.481893 Obrir en finestra nova
URL
https://aip.scitation.org/doi/10.1063/1.481893 Obrir en finestra nova
Resum
We study the dissociation of sodium chloride in an environment of simple point charged model waters using a stochastic transition path sampling method. The method is able to analyze the structure and dynamics (including transition states) of rare events without any a priori assumption. After an ensemble of reactive paths between stable states has been constructed, a set of transition state configurations can be derived. Technical details of the simulation are discussed. We observe that the struc...
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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