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Dynamic Properties of Supercooled Chlorinated Biphenyls.

A P HoltDaniel FragiadakisC Michael Roland
Published in: The journal of physical chemistry. B (2020)
A study of the dynamics of a series of biphenyl compounds having varying chlorine levels was carried out. Increasing the chlorine content increases the glass transition temperature and makes the dynamics substantially more sensitive to density changes. Nonetheless, in the vicinity of their respective glass transitions, the different liquids display very similar extents of dynamic correlation and dynamic heterogeneity. The slight narrowing of the relaxation peak with increasing chlorine follows the general trend of the effect of increasing molecular polarity. This relationship between the peak breadth and dipole moment was reproduced in molecular dynamics simulations of a simplified model of the Aroclor molecule.
Keyphrases
  • molecular dynamics simulations
  • drinking water
  • single cell
  • polycyclic aromatic hydrocarbons