2016/01/12 by Nirvana Caballero, Nirvana B. Caballero, Mariano Zuriaga +3 · 4 citations
Chemical Engineering · Chemistry · Materials Science · Physics and Astronomy · #Carbon tetrachloride #Chemical physics #Chemistry #Computational chemistry #Crystal structure #Crystallography #Dynamics (music) #Isostructural #Material Dynamics and Properties #Molecular dynamics #Molecular physics #Molecule #Monoclinic crystal system #Nuclear magnetic resonance #Organic chemistry #Phase (matter) #Physics #Relaxation (psychology) #Rotational dynamics #Solid-state spectroscopy and crystallography #Thermodynamic properties of mixtures #physics.chem-ph
paper · pdf · doi:10.1021/acs.jpcb.5b11658
published in The Journal of Physical Chemistry B 120(4), 860-865 (American Chemical Society)
openalex publication_date 2016/01/12 · arxiv created 2016/02/01 · arxiv updated 2016/03/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.