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Translational versus rotational energy flow in water solvation dynamics

Autor
Rey, R.; Hynes, J.
Tipus d'activitat
Article en revista
Revista
Chemical physics letters
Data de publicació
2017-09-01
Volum
683
Pàgina inicial
483
Pàgina final
487
DOI
https://doi.org/10.1016/j.cplett.2017.02.064 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/107837 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S0009261417301811?via%3Dihub Obrir en finestra nova
Resum
Early molecular dynamics simulations discovered an important asymmetry in the speed of water solvation dynamics for charge extinction and charge creation for an immersed solute, a feature representing a first demonstration of the breakdown of linear response theory. The molecular level mechanism of this asymmetry is examined here via a novel energy flux theoretical approach coupled to geometric probes. The results identify the effect as arising from the translational motions of the solute-hydrat...
Citació
Rey, R., Hynes, J. Translational versus rotational energy flow in water solvation dynamics. "Chemical physics letters", 1 Setembre 2017, vol. 683, p. 483-487.
Paraules clau
Water solvation dynamics
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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