The Car-Parrinello molecular dynamics simulations of a hexagonal ice model surface were used to study the surface disordering of ice. The classical molecular dynamics studies of this phenomenon were validated by the partial disorder, observed at a simulation temperature of 190 K. The results prove the surface disorder in the ice slab at 30 K below the estimated melting point.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry