Abstract
A simple statistical model for ice is presented, based on a point charge model for H2O. To simulate this model, a Monte Carlo algorithm is constructed that samples proton configurations according to the Boltzmann distribution. The ground state of the model is numerically found to be an ordered nonferroelectric state with a unit cell of eight water molecules. The same structure has been previously proposed for the low-temperature phase of ice, called ice XI, on the basis of water-water potential calculations. The model is simulated at various temperatures, and the internal energy, entropy, and static dielectric constant are obtained as a function of the temperature. The model has a phase transition towards the ground state at T = 36 K, and no partial ordering is observed. This transition is compared with the phase transition towards ice XI in KOH-doped ice.
| Original language | English |
|---|---|
| Pages (from-to) | 2059-2067 |
| Number of pages | 9 |
| Journal | Journal of Chemical Physics |
| Volume | 99 |
| Issue number | 3 |
| Publication status | Published - 1 Aug 1993 |
Keywords
- KOH-DOPED ICE
- PHASE-TRANSITION
- HEXAGONAL ICE
- DIELECTRIC DISPERSION
- ALKALI HYDROXIDES
- SINGLE-CRYSTAL
- IH
- RELAXATION
- ANISOTROPY
- XI