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Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study

Autor
Skarmoutsos, I.; Masia, M.; Guardia, E.
Tipus d'activitat
Article en revista
Revista
Chemical physics letters
Data de publicació
2016-03-16
Volum
648
Pàgina inicial
102
Pàgina final
108
DOI
https://doi.org/10.1016/j.cplett.2016.02.008 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/101697 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S000926141630015X Obrir en finestra nova
Resum
A Car–Parrinello molecular dynamics simulation was performed to investigate the local tetrahedral order, molecular dipole fluctuations and their interrelation with hydrogen bonding in liquid water. Water molecules were classified in three types, exhibiting low, intermediate and high tetrahedral order. Transitions from low to high tetrahedrally ordered structures take place only through transitions to the intermediate state. The molecular dipole moments depend strongly on the tetrahedral order ...
Citació
Skarmoutsos, I., Masia, M., Guardia, E. Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study. "Chemical physics letters", 16 Març 2016, vol. 648, p. 102-108.
Paraules clau
Car-Parrinello, Dipole moment, Hydrogen bonding, Liquid water, Molecular dynamics, Tetrahedral order
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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