Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study
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10.1016/j.cplett.2016.02.008
Inclou dades d'ús des de 2022
Cita com:
hdl:2117/101697
Tipus de documentArticle
Data publicació2016-03-16
Condicions d'accésAccés obert
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Reconeixement-NoComercial-SenseObraDerivada 3.0 Espanya
Abstract
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 and hydrogen bonding. The average dipole moment of water molecules with a strong tetrahedral order around them comes in excellent agreement with previous estimations of the dipole moment of ice Ih molecules.
CitacióSkarmoutsos, 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.
ISSN0009-2614
Versió de l'editorhttp://www.sciencedirect.com/science/article/pii/S000926141630015X
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Water_CPL_Postprint.pdf | 976,1Kb | Visualitza/Obre |