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Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study
dc.contributor.author | Skarmoutsos, Ioannis |
dc.contributor.author | Masia, Marco |
dc.contributor.author | Guàrdia Manuel, Elvira |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física |
dc.date.accessioned | 2017-02-28T13:26:41Z |
dc.date.available | 2018-03-17T01:30:28Z |
dc.date.issued | 2016-03-16 |
dc.identifier.citation | 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. |
dc.identifier.issn | 0009-2614 |
dc.identifier.uri | http://hdl.handle.net/2117/101697 |
dc.description.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. |
dc.format.extent | 7 p. |
dc.language.iso | eng |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Física |
dc.subject.lcsh | Molecular dynamics |
dc.subject.lcsh | Dipole moments |
dc.subject.lcsh | Hydrogen bonding. |
dc.subject.other | Liquid water |
dc.subject.other | Car-Parrinello |
dc.subject.other | Molecular dynamics |
dc.subject.other | Tetrahedral order |
dc.subject.other | Dipole moment |
dc.subject.other | Hydrogen bonding |
dc.title | Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study |
dc.type | Article |
dc.subject.lemac | Dinàmica molecular |
dc.subject.lemac | Moments dipolars |
dc.subject.lemac | Enllaços d'hidrogen |
dc.contributor.group | Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity |
dc.identifier.doi | 10.1016/j.cplett.2016.02.008 |
dc.relation.publisherversion | http://www.sciencedirect.com/science/article/pii/S000926141630015X |
dc.rights.access | Open Access |
local.identifier.drac | 19742441 |
dc.description.version | Postprint (author's final draft) |
local.citation.author | Skarmoutsos, I.; Masia, M.; Guardia, E. |
local.citation.publicationName | Chemical physics letters |
local.citation.volume | 648 |
local.citation.startingPage | 102 |
local.citation.endingPage | 108 |
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