E. J. Smith

Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water

Ice 1h is studied by molecular-dynamics simulations using the SPC/E model of water. The simulations were carried out in the constant stress, constant temperature ensemble, over a range of temperature and external pressure. By heating the system at 10 K intervals every 100 ps, we establish an upper bound for the stability of the ice 1h structure at 1 atmosphere to be below 260 K for the SPC/E model. The shape of the crystal lattice does not change significantly from the ideal hexagonal structure of ice 1h, even close to the melting transition. This is significant for future investigations of the ice–water interface using molecular simulations.

Solute Ions at Ice/Water Interface

A molecular dynamics study of the I h ice/water interface and the behavior of solute ions at the basal ice/water interface is presented. The excess stress at the interface of pure ice and pure water is discussed. We compare the solvation of Na+ and Cl− solute ions in bulk water and ice, and discuss their behavior at the ice/vacuum interface. The free energy profiles for Na+ and Cl− ions across the ice/water interface is estimated from calculations of potential of mean force.

Reply to “Comment on ‘Molecular dynamics study of solvation of Cl− and Na+ in the ice/water interface’ [J. Chem. Phys. 123, 034706 (2005)]”

Molecular dynamics simulation of ice/water interfaces is a widely used tool for exploration of their structural and dynamical properties on atomic level. However, little is known about the behavior of solute ions at the ice/water interface and in ice in particular.