A Gibbs ensemble Monte Carlo study of phase coexistence in model C60

Abstract

Extensive Gibbs ensemble Monte Carlo (GEMC) simulations of a rigid molecule model of C60, characterized by a deeply attractive short-ranged interaction potential, are performed with the aim to establish the effect of the system size on the existence and location of the liquid–vapor binodal line and of its critical point. The results obtained with N=300, 600, and 1500 particles indicate that the position and the overall shape of the binodal is only minorly influenced by finite size effects. The estimated critical temperature and density at the different N fall in the ranges 1920–1940 K, and 0.4–0.45 nm−3, respectively. The results are discussed by making reference to previous studies of finite size effects in GEMC simulations. The GEMC predictions are also compared with previous computer simulation and theoretical calculations for the same model fluid. The agreement is on the whole satisfactory for both the liquid–vapor coexistence line and the critical point parameters. On the basis of previously determined freezing lines of C60, and of the actual binodal line, different estimates of the location of the triple point are also made. Triple point temperatures are found, in any case, definitely lower (by at least 150 K) than the critical temperatures, thus confirming the existence of a relatively narrow liquid phase region in the phase diagram, as predicted in previous molecular dynamics and theoretical works. The existence of such a liquid phase for the adopted model potential is discussed and assessed in the more general framework of liquid–vapor coexistence conditions in fluids interacting through short-ranged forces. The possibility to get the liquid phase of “real life” C60, hitherto not observed experimentally, is also discussed in connection with recent high temperature experimental results on fullerite samples.