Bj. Gertner et Jt. Hynes, MOLECULAR-DYNAMICS SIMULATION OF HYDROCHLORIC-ACID IONIZATION AT THE SURFACE OF STRATOSPHERIC ICE, Science, 271(5255), 1996, pp. 1563-1566
Molecular dynamics simulations were used to study the acid ionization
of hydrochloric acid (HCl) at the basal plane surface of ice at 190 ke
lvin, as a model for the acid ionization process in Antarctic polar st
ratospheric clouds (PSCs). Initial conditions for HCl placement within
the top bilayer of the ice lattice were selected on the basis of rele
vant dynamic equilibrium adsorption-desorption conditions. Free energy
changes calculated for the first step in the stepwise acid ionization
mechanism ranged from -5.8 to -6.7 kilocalories per mole for various
likely initial conditions. These results indicate that acid ionization
is thermodynamically favorable and that this process has important im
plications for ozone depletion mechanisms involving PSCs.