Mostra el registre d'ítem simple

dc.contributor.authorHenao Aristizábal, Andrés
dc.contributor.authorSalazar Ríos, Jorge Mario
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.authorPardo Soto, Luis Carlos
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2021-10-18T12:46:28Z
dc.date.available2022-03-09T01:28:42Z
dc.date.issued2021-03-14
dc.identifier.citationHenao, A. [et al.]. Structure and dynamics of water plastic crystals from computer simulations. "Journal of Chemical Physics", 14 Març 2021, vol. 154, núm. 10, p. 104501:1-104501:10.
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/2117/353770
dc.description.abstractWater has a rich phase diagram with several crystals, as confirmed by experiments. High-pressure and high-temperature water is of interest for Earth’s mantle and exoplanetary investigations. It is in this region of the phase diagram of water that new plastic crystal phases of water have been revealed via computer simulations by both classical forcefields and ab initio calculations. However, these plastic phases still remain elusive in experiments. Here, we present a complete characterization of the structure, dynamics, and thermodynamics of the computational plastic crystal phases of water using molecular dynamics and the two-phase thermodynamic method and uncover the interplay between them. The relaxation times of different reorientational correlation functions are obtained for the hypothetical body-centered-cubic and face-centered-cubic plastic crystal phases of water at T = 440 K and P = 8 GPa. Results are compared to a high pressure liquid and ice VII phases to improve the understanding of the plastic crystal phases. Entropy results indicate that the fcc crystal is more stable compared to the bcc structure under the studied conditions.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshMolecular dynamics
dc.subject.lcshChemical bonds
dc.subject.lcshThermodynamics
dc.subject.lcshComputer simulation
dc.subject.otherMolecular dynamics
dc.subject.otherChemical bonding
dc.subject.otherThermodynamics
dc.subject.otherComputer simulation
dc.subject.otherClassical statistical mechanics
dc.subject.otherPhase transitions
dc.subject.otherCrystal structure
dc.subject.otherWater model
dc.subject.otherRotational diffusion
dc.titleStructure and dynamics of water plastic crystals from computer simulations
dc.typeArticle
dc.subject.lemacDinàmica molecular
dc.subject.lemacEnllaços químics
dc.subject.lemacTermodinàmica
dc.subject.lemacSimulació per ordinador
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1063/5.0038762
dc.relation.publisherversionhttps://aip.scitation.org/doi/10.1063/5.0038762
dc.rights.accessOpen Access
local.identifier.drac31912577
dc.description.versionPostprint (published version)
local.citation.authorHenao, A.; Salazar-Rios, J.; Guardia, E.; Pardo, L.
local.citation.publicationNameJournal of Chemical Physics
local.citation.volume154
local.citation.number10
local.citation.startingPage104501:1
local.citation.endingPage104501:10


Fitxers d'aquest items

Thumbnail

Aquest ítem apareix a les col·leccions següents

Mostra el registre d'ítem simple