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Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane

Author
Perez, S.; Zuriaga, J.; Serra, P.; Wolfenson, A.; Negrier, P.; Tamarit, J. Ll.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2015-10-07
Volume
143
Number
13
First page
134502-1
Last page
134502-8
DOI
https://doi.org/10.1063/1.4931824 Open in new window
Project funding
Organic and metallic glasses: structure, dynamics and stability
Vidrios orgánicos y metálicos: Estructura, dinámica y estabilidad
Repository
http://arxiv.org/abs/1509.04753 Open in new window
http://hdl.handle.net/2117/85105 Open in new window
URL
http://scitation.aip.org/content/aip/journal/jcp/143/13/10.1063/1.4931824 Open in new window
Abstract
A thorough characterization of the gamma, beta, and glass phases of deuterated 1,1,2,2 tetrachloroethane (C2D2Cl4) via nuclear quadrupole resonance and Molecular Dynamic Simulations (MDSs) is reported. The presence of molecular reorientations was experimentally observed in the glass phase and in the beta phase. In the beta phase, and from MDS, these reorientations are attributed to two possible movements, i.e., a 180 degrees reorientation around the C-2 molecular symmetry axis and a reorientatio...
Citation
Perez, S., Zuriaga, J., Serra, P., Wolfenson, A., Negrier, P., Tamarit, J. Ll. Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane. "Journal of chemical physics", 07 Octubre 2015, vol. 143, núm. 13, p. 134502-1-134502-8.
Keywords
Force-field, Magnetic-resonance, Molecular-dynamics, Nuclear-quadrupole resonance, Spin-lattice-relaxation, Temperature-dependence
Group of research
CRnE - Barcelona Research Center in Multiscale Science and Engineering
GCM - Group of Characterization of Materials

Participants

  • Perez, Silvina C.  (author)
  • Zuriaga, Jose Mariano  (author)
  • Serra, Pablo  (author)
  • Wolfenson, Alberto  (author)
  • Negrier, Philippe  (author)
  • Tamarit Mur, Jose Luis  (author)

Attachments