Multibaric-Multithermal Ensemble Study of Liquid-Solid Phase Transition in Lennard-Jones Particles

Molecular dynamics simulations in a multibaric-multithermal ensemble have been carried out for Lennard-Jones systems of 108 and 256 particles. Using reweighting techniques, the temperature dependence of the isobaric heat capacity is calculated, and a liquid-solid coexistence curve on the pressure-temperature plane is also determined from heat capacity peaks. The curve is in good agreement with those obtained by other methods in previous reports.