Liquid-solid phase transitions of Lennard-Jones particles confined to slit pores: Towards the construction of temperature-pressure-slit width phase diagram

Molecular dynamics simulations are performed to investigate the phase behaviour of the Lennard-Jones (LJ) particles confined to slit pores with width h. For 2≤h≤4 (in reduced unit based on the LJ parameter σ), the liquid-solid phase equilibria are estimated over the thermodynamic parameter space of temperature (T)-lateral pressure (P _xx)-slit width (h), on the basis of the Clausius-Clapeyron equation for the quasi-2D system. This is the first step towards the construction of the full T - P _xx - h phase diagram. For 6≤h≤10, we obtain the freezing/melting points and the crystal structure as a function of h. Even for h∼10, the abnormality in the freezing/melting points found previously (for h<6) still appears. The new analysis confirms our previous simulation results for a few specific h values. © 2012 Copyright Taylor and Francis Group, LLC.