Molecular dynamics simulation of the ionization of hydrogen chloride in water clusters using a quantum mechanical potential

Molecular dynamics simulations of small HCl/nH2O clusters using the AM1/MNDO potential were carried out to determine the smallest clusters for which ionization of HCl occurred. A value of n of 6 was found which suggests that HCl is ionically soluble on the surface of ice, where there is sufficient fluidity of the water molecules for dissociation to occur.