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Ultrafast librational relaxation of H2O in liquid water

Autor
Petersen, J.; Moller, K.B.; Rey, R.; Hynes, J.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2013-04-25
Volum
117
Número
16
Pàgina inicial
4541
Pàgina final
4552
DOI
https://doi.org/10.1021/jp308648u Obrir en finestra nova
Projecte finançador
PROPIEDADES DINAMICAS EN FASES LIQUIDAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LIQUIDOS MOLECULARES
Repositori
http://hdl.handle.net/2117/20138 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/jp308648u Obrir en finestra nova
Resum
The ultrafast librational (hindered rotational) relaxation of a rotationally excited H2O molecule in pure liquid water is investigated by means of classical nonequilibrium molecular dynamics simulations and a power and work analysis. This analysis allows the mechanism of the energy transfer from the excited H2O to its water neighbors, which occurs on a sub-100 fs time scale, to be followed in molecular detail, i.e., to determine which water molecules receive the energy and in which degrees of fr...
Citació
Petersen, J. [et al.]. Ultrafast librational relaxation of H2O in liquid water. "Journal of physical chemistry B", 25 Abril 2013, vol. 117, núm. 16, p. 4541-4552.
Paraules clau
Equilibrium time, First hydration shell, Non equilibrium, Nonequilibrium molecular dynamics simulation, Rotational axis, Rotational energy, Rotational motion, Translational motions
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants

  • Petersen, Jakob  (autor)
  • Möller, Klaus Braagaard  (autor)
  • Rey Oriol, Rosendo  (autor)
  • Hynes, James T.  (autor)