Dynamic Heterogeneity in the Monoclinic Phase of CCl4

Nirvana B. Caballero, Mariano Zuriaga, Marcelo Carignano, Pablo Serra

Research output: Contribution to journalArticle

2 Citations (Scopus)

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 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 nonglass formers. Using molecular dynamics 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 nonequivalent molecules of the unit cell.

Original languageEnglish
Pages (from-to)860-865
Number of pages6
JournalJournal of Physical Chemistry B
Volume120
Issue number4
DOIs
Publication statusPublished - 4 Feb 2016

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Carbon tetrachloride
Molecules
Carbon Tetrachloride
carbon tetrachloride
Crystal orientation
Molecular dynamics
molecules
Trajectories
trajectories
molecular dynamics
Glass
Crystals
glass
Computer simulation
cells
crystals
simulation
Experiments

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Dynamic Heterogeneity in the Monoclinic Phase of CCl4 . / Caballero, Nirvana B.; Zuriaga, Mariano; Carignano, Marcelo; Serra, Pablo.

In: Journal of Physical Chemistry B, Vol. 120, No. 4, 04.02.2016, p. 860-865.

Research output: Contribution to journalArticle

Caballero, Nirvana B. ; Zuriaga, Mariano ; Carignano, Marcelo ; Serra, Pablo. / Dynamic Heterogeneity in the Monoclinic Phase of CCl4 In: Journal of Physical Chemistry B. 2016 ; Vol. 120, No. 4. pp. 860-865.
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