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Transition path sampling study of the local molecular structurein the aqueous solvation of sodium-chloride

Autor
Marti, J.
Tipus d'activitat
Article en revista
Revista
Molecular simulation
Data de publicació
2001-09-23
Volum
27
Número
3
Pàgina inicial
169
Pàgina final
185
DOI
https://doi.org/10.1080/08927020108023022 Obrir en finestra nova
URL
https://www.tandfonline.com/doi/abs/10.1080/08927020108023022 Obrir en finestra nova
Resum
The aqueous solvation of sodium chloride has been investigated using the recently introduced technique of the transition path sampling. We performed a series of Monte Carlo simulations for each element of an ensemble of chains of states. The evolution of the local solvent structure during the dissociation process has been observed. The incoming of a couple of waters to the first coordination shell is responsible for the structural changes which allow the dissociation occur: waters which leave th...
Paraules clau
Ionic solvation, Local molecular structure, Monte Carlo simulation, Transition path sampling
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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