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Protons in non-ionic aqueous reverse micelles

Autor
Rodriguez, J.; Marti, J.; Guardia, E.; Laria, D.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2007-05
Volum
111
Número
17
Pàgina inicial
4432
Pàgina final
4439
DOI
https://doi.org/10.1021/jp0703410 Obrir en finestra nova
URL
https://pubs.acs.org/doi/abs/10.1021/jp0703410 Obrir en finestra nova
Resum
Using molecular dynamics techniques, we investigate the solvation of an excess proton within an aqueous reverse micelle in vacuo, with the neutral surfactant diethylene glycol monodecyl ether [CH3(CH2)11(OC2H4)2OH]. The simulation experiments were performed using a multistate empirical valence bond Hamiltonian model. Our results show that the stable solvation environments for the excess proton are located in the water-surfactant interface and that its first solvation shell is composed exclusivel...
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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