Melting temperature of ice Ih calculated from coexisting solid-liquid phases.

The Melting Lines of Model Systems Calculated from Coexistence Simulations

We have performed large-scale molecular dynamics simulations of coexisting solid and liquid phases using 4e(s/r) interactions for n59 and n512, and for Lennard-Jones systems, in order to calculate the equilibrium melting curve. The coexisting systems evolve rapidly toward the melting temperature. The P – T melting curves agree well with previous calculations, as do the other bulk phase properti...

The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface.

In this work we present an implementation for the calculation of the melting point of ice I(h) from direct coexistence of the solid-liquid interface. We use molecular dynamics simulations of boxes containing liquid water and ice in contact. The implementation is based on the analysis of the evolution of the total energy along NpT simulations at different temperatures. We report the calculation ...

Shock properties of H2O ice

[1] To understand the mechanics and thermodynamics of impacts on, and collisions between, icy planetary bodies, we measured the dynamic strength and shock states in H2O ice. Here, we expand upon previous analyses and present a complete description of the phases, temperature, entropy, and sound velocity along the ice shock Hugoniot. Derived from shock wave measurements centered at initial temper...

The melting lines of model silicon calculated from coexisting solid-liquid phases.

Melting points and thermal expansivities of proton-disordered hexagonal ice with several model potentials.

A method of free energy calculation is proposed, which enables to cover a wide range of pressure and temperature. The free energies of proton-disordered hexagonal ice (ice Ih) and liquid water are calculated for the TIP4P [J. Chem. Phys. 79, 926 (1983)] model and the TIP5P [J. Chem. Phys. 112, 8910 (2000)] model. From the calculated free energy curves, we determine the melting point of the prot...