Carregant...
Carregant...

Vés al contingut (premeu Retorn)

Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels

Autor
Tahat, A.; Marti, J.
Tipus d'activitat
Article en revista
Revista
Journal of computational chemistry
Data de publicació
2016-05-17
Volum
37
Número
20
Pàgina inicial
1935
Pàgina final
1946
DOI
https://doi.org/10.1002/jcc.24411 Obrir en finestra nova
Projecte finançador
SIMULACION A NANOESCALA DE FASES CONDENSADAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LÍQUIDOS MOLECULARES
Repositori
http://hdl.handle.net/2117/88634 Obrir en finestra nova
URL
http://onlinelibrary.wiley.com/doi/10.1002/jcc.24411/full Obrir en finestra nova
Resum
Microscopic characteristics of an aqueous excess proton in a wide range of thermodynamic states, from low density amorphous ices (down to 100 K) to high temperature liquids under the critical point (up to 600 K), placed inside hydrophobic graphene slabs at the nanometric scale (with interplate distances between 3.1 and 0.7 nm wide) have been analyzed by means of molecular dynamics simulations. Water-proton and carbon-proton forces were modeled with a multistate empirical valence bond method. Den...
Citació
Tahat, A., Marti, J. Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels. "Journal of computational chemistry", 17 Maig 2016, vol. 37, núm. 20, p. 1935-1946.
Paraules clau
constrained geometries, graphene slab, molecular dynamics, multi-state empirical valence bond, proton transfer
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants

Arxius