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Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water

Autor
Skarmoutsos, I.; Guardia, E.; Samios, J.
Tipus d'activitat
Article en revista
Revista
The Journal of supercritical fluids
Data de publicació
2017-12-01
Volum
130
Pàgina inicial
156
Pàgina final
164
DOI
https://doi.org/10.1016/j.supflu.2017.08.004 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/108130 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S0896844617304187?via%3Dihub Obrir en finestra nova
Resum
The contribution of hydrogen bonding interactions to the formation of local density inhomogeneities in supercritical water at near-critical conditions has been extensively studied by means of molecular dynamics simulations. The results obtained have revealed the strong effect of water molecules forming one and two hydrogen bonds on the determination of the local density augmentation in the fluid. The local structural order has also been studied in terms of the trigonal and tetrahedral order para...
Paraules clau
Density Inhomogeneities, Hydrogen Bonding, Molecular Dynamics Simulation, Structural Transitions, Supercritical Water
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada

Participants