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Structure and dynamics of water plastic crystals from computer simulations
dc.contributor.author | Henao Aristizábal, Andrés |
dc.contributor.author | Salazar Ríos, Jorge Mario |
dc.contributor.author | Guàrdia Manuel, Elvira |
dc.contributor.author | Pardo Soto, Luis Carlos |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física |
dc.date.accessioned | 2021-10-18T12:46:28Z |
dc.date.available | 2022-03-09T01:28:42Z |
dc.date.issued | 2021-03-14 |
dc.identifier.citation | Henao, 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.issn | 1089-7690 |
dc.identifier.uri | http://hdl.handle.net/2117/353770 |
dc.description.abstract | Water 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.iso | eng |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
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 | Chemical bonds |
dc.subject.lcsh | Thermodynamics |
dc.subject.lcsh | Computer simulation |
dc.subject.other | Molecular dynamics |
dc.subject.other | Chemical bonding |
dc.subject.other | Thermodynamics |
dc.subject.other | Computer simulation |
dc.subject.other | Classical statistical mechanics |
dc.subject.other | Phase transitions |
dc.subject.other | Crystal structure |
dc.subject.other | Water model |
dc.subject.other | Rotational diffusion |
dc.title | Structure and dynamics of water plastic crystals from computer simulations |
dc.type | Article |
dc.subject.lemac | Dinàmica molecular |
dc.subject.lemac | Enllaços químics |
dc.subject.lemac | Termodinàmica |
dc.subject.lemac | Simulació per ordinador |
dc.contributor.group | Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity |
dc.contributor.group | Universitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials |
dc.identifier.doi | 10.1063/5.0038762 |
dc.relation.publisherversion | https://aip.scitation.org/doi/10.1063/5.0038762 |
dc.rights.access | Open Access |
local.identifier.drac | 31912577 |
dc.description.version | Postprint (published version) |
local.citation.author | Henao, A.; Salazar-Rios, J.; Guardia, E.; Pardo, L. |
local.citation.publicationName | Journal of Chemical Physics |
local.citation.volume | 154 |
local.citation.number | 10 |
local.citation.startingPage | 104501:1 |
local.citation.endingPage | 104501:10 |
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