Journal of Physical Chemistry B, Vol.108, No.51, 19647-19656, 2004
Dissociation of hydrogen chloride and proton transfer in liquid glycerol: An ab initio molecular dynamics study
The dissociation and recombination of hydrochloric acid in bulk liquid glycerol under ambient conditions is studied with ab initio simulations. In two different molecular dynamics trajectories HCl dissociation occurred within a few picoseconds, a time scale consistent with recent molecular beam experiments. The dissociation of the hydrochloric acid molecule is initiated by the formation of additional hydrogen bonds accepted by the chloride ion. The subsequent separation of the nascent ions occurs via the diffusion of a protonic defect along chains of hydrogen bonds in a Grotthus-like fashion.