dc.contributor.author | Caballero, Nirvana Belén | |
dc.contributor.author | Zuriaga, Mariano José | |
dc.contributor.author | Carignano, Marcelo Andrés | |
dc.contributor.author | Serra, Pablo | |
dc.date.accessioned | 2024-03-05T12:48:19Z | |
dc.date.available | 2024-03-05T12:48:19Z | |
dc.date.issued | 2016 | |
dc.identifier.uri | http://hdl.handle.net/11086/550841 | |
dc.description | Artículo finalmente publicado en: Caballero, N., Zuriaga, M., Carignano, M. y Serra, P. (2016). Dynamic heterogeneity in the monoclinic phase of CCl4. Journal of Physical Chemistry B, 120 (4), 860–865. https://doi.org/10.1021/acs.jpcb.5b11658 | es |
dc.description.abstract | Carbon tetrachloride (CCl4) is one of the simplest compounds having a translationally stable monoclinic phase while exhibiting a rich rotational dynamics below 226 K. Recent nuclear quadrupolar resonance (NQR) experiments revealed that the dynamics of CCl4 is similar to
that of the other members of the isostructural series CBrnCl4−n, suggesting that the universal relaxation features of canonical glasses such as α- and β -relaxation are also present in non-glass formers. Using molecular dynamics (MD) simulations we studied the rotational dynamics in the monoclinic phase of CCl4. The molecules undergo C3 type jump-like rotations around each one of the four C-Cl bonds. The rotational dynamics is very well described with a master equation using as the only input the rotational rates measured from the simulated trajectories. It is found that the heterogeneous dynamics emerges from faster and slower modes associated with different rotational axes, which have fixed orientations relative to the crystal and are distributed among the four non-equivalent molecules of the unit cell. | en |
dc.description.uri | http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b11658 | |
dc.format.medium | Impreso; Electrónico y/o Digital | |
dc.language.iso | eng | es |
dc.relation | De la versión publicada: https://doi.org/10.1021/acs.jpcb.5b11658 | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.source | ISSN: 1520-6106 | |
dc.source | e-ISSN: 1520-5207 | |
dc.subject | Amorphous materials | en |
dc.subject | Crystals | en |
dc.subject | Mathematical methods | en |
dc.subject | Molecular dynamics simulations | en |
dc.subject | Molecules | en |
dc.subject | Desorden orientacional | es |
dc.subject | Reorientaciones | es |
dc.subject | Heterogeneidad | es |
dc.subject | Dinámica molecular | es |
dc.title | Dynamic heterogeneity in the monoclinic phase of CCl4 | en |
dc.type | article | es |
dc.description.version | info:eu-repo/semantics/submittedVersion | es |
dc.description.fil | Fil: Caballero, Nirvana Belén. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación; Argentina. | es |
dc.description.fil | Fil: Caballero, Nirvana Belén. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. | es |
dc.description.fil | Fil: Caballero, Nirvana Belén. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina. | es |
dc.description.fil | Fil: Zuriaga, Mariano José. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación; Argentina. | es |
dc.description.fil | Fil: Zuriaga, Mariano José. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. | es |
dc.description.fil | Fil: Zuriaga, Mariano José. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina. | es |
dc.description.fil | Fil: Carignano, Marcelo Andrés. Hamad Bin Khalifa University. Qatar Environment and Energy Research Institute; Qatar. | es |
dc.description.fil | Fil: Serra, Pablo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación; Argentina. | es |
dc.description.fil | Fil: Serra, Pablo. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. | es |
dc.description.fil | Fil: Serra, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina. | es |
dc.journal.city | Washington | es |
dc.journal.country | Estados Unidos | es |
dc.journal.editorial | American Chemical Society | en |
dc.journal.number | 4 | es |
dc.journal.pagination | 860-865 | es |
dc.journal.referato | Con referato | |
dc.journal.title | Journal of Physical Chemistry B | en |
dc.journal.volume | 120 | es |
dc.description.field | Física Atómica, Molecular y Química (física de átomos y moléculas incluyendo colisión, interacción con radiación, resonancia magnética, Moessbauer Efecto.) | |
dc.identifier.doi | https://doi.org/10.48550/arXiv.1602.00595 | |
dc.contributor.orcid | https://orcid.org/0000-0001-6315-2843 | es |
dc.contributor.orcid | https://orcid.org/0000-0001-7054-2030 | es |
dc.contributor.orcid | https://orcid.org/0000-0001-8345-7724 | es |
dc.contributor.orcid | https://orcid.org/0000-0002-8845-6779 | es |