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dc.contributor.authorSkarmoutsos, Ioannis
dc.contributor.authorMasia, Marco
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.identifier.citationSkarmoutsos, 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.
dc.description.abstractA 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.
dc.format.extent7 p.
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshMolecular dynamics
dc.subject.lcshDipole moments
dc.subject.lcshHydrogen bonding.
dc.subject.otherLiquid water
dc.subject.otherMolecular dynamics
dc.subject.otherTetrahedral order
dc.subject.otherDipole moment
dc.subject.otherHydrogen bonding
dc.titleStructural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study
dc.subject.lemacDinàmica molecular
dc.subject.lemacMoments dipolars
dc.subject.lemacEnllaços d'hidrogen
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.rights.accessOpen Access
dc.description.versionPostprint (author's final draft)
local.citation.authorSkarmoutsos, I.; Masia, M.; Guardia, E.
local.citation.publicationNameChemical physics letters

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