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dc.contributor.authorCalero Borrallo, Carles
dc.contributor.authorMartí Rabassa, Jordi
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.identifier.citationCalero, C.; Marti, J.; Guardia, E. 1H nuclear spin relaxation of liquid water from molecular dynamics simulations. "Journal of physical chemistry B", 13 Gener 2015, vol. 119, núm. 5, p. 1966-1973.
dc.description.abstractWe have investigated the nuclear spin relaxation properties of 1H in liquid water with the help of molecular dynamics simulations. We have computed the 1H nuclear spin relaxation times T1 and T2 and determined the contribution of the different interactions to the relaxation at different temperatures and for different classical water models (SPC/E, TIP3P, TIP4P, and TIP4P/2005). Among the water models considered, the TIP4P/2005 model exhibits the best agreement with the experiment. The same analysis was performed with Car–Parrinello ab initio molecular dynamics simulations of bulk water at T = 330 K, which provided results close to the experimental values at room temperature. To complete the study, we have successfully accounted for the temperature-dependence of T1 and T2 in terms of a simplified model, which considers the reorientation in finite angle jumps and the diffusive translation of water molecules.
dc.format.extent8 p.
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshMolecular dynamics
dc.subject.otherMolecular Dynamics Simulations
dc.title1H nuclear spin relaxation of liquid water from molecular dynamics simulations
dc.subject.lemacDinàmica molecular -- Simulació per ordinador
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.rights.accessRestricted access - publisher's policy
dc.description.versionPostprint (author’s final draft)
local.citation.authorCalero, C.; Marti, J.; Guardia, E.
local.citation.publicationNameJournal of physical chemistry B

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