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Dynamical aspects of intermolecular proton transfer in liquid water and low-density amorphous ices

Autor
Tahat, A.; Marti, J.
Tipus d'activitat
Article en revista
Revista
Physical review E: statistical, nonlinear, and soft matter physics
Data de publicació
2014-05-19
Volum
89
Número
5
Pàgina inicial
052130-1
Pàgina final
052130-10
DOI
10.1103/PhysRevE.89.052130
Projecte finançador
Grup de Simulació per Ordinador en Matèria Condensada - 2009SGR1003
SIMULACION A NANOESCALA DE FASES CONDENSADAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LÍQUIDOS MOLECULARES
Repositori
http://hdl.handle.net/2117/23020 Obrir en finestra nova
URL
http://dx.doi.org/10.1103/PhysRevE.89.052130 Obrir en finestra nova
Resum
The microscopic dynamics of an excess proton in water and in low-density amorphous ices has been studied by means of a series of molecular dynamics simulations. Interaction of water with the proton species was modelled using a multistate empirical valence bond Hamiltonian model. The analysis of the effects of low temperatures on proton diffusion and transfer rates has been considered for a temperature range between 100 and 298 K at the constant density of 1 g cm -3 . We observed a marked slowdo...
Citació
Tahat, A.; Marti, J. Dynamical aspects of intermolecular proton transfer in liquid water and low-density amorphous ices. "Physical review E: statistical, nonlinear, and soft matter physics", 19 Maig 2014, vol. 89, núm. 5, p. 052130-1-052130-10.
Paraules clau
excess proton in water, low-density amorphous ices, microscopic dynamics, proton transfer
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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