1 research outputs found
Theoretical description of phase coexistence in model C60
We have investigated the phase diagram of the Girifalco model of C60
fullerene in the framework provided by the MHNC and the SCOZA liquid state
theories, and by a Perturbation Theory (PT), for the free energy of the solid
phase. We present an extended assessment of such theories as set against a
recent Monte Carlo study of the same model [D. Costa et al, J. Chem. Phys.
118:304 (2003)]. We have compared the theoretical predictions with the
corresponding simulation results for several thermodynamic properties. Then we
have determined the phase diagram of the model, by using either the SCOZA, or
the MHNC, or the PT predictions for one of the coexisting phases, and the
simulation data for the other phase, in order to separately ascertain the
accuracy of each theory. It turns out that the overall appearance of the phase
portrait is reproduced fairly well by all theories, with remarkable accuracy as
for the melting line and the solid-vapor equilibrium. The MHNC and SCOZA
results for the liquid-vapor coexistence, as well as for the corresponding
critical points, are quite accurate. All results are discussed in terms of the
basic assumptions underlying each theory. We have selected the MHNC for the
fluid and the first-order PT for the solid phase, as the most accurate tools to
investigate the phase behavior of the model in terms of purely theoretical
approaches. The overall results appear as a robust benchmark for further
theoretical investigations on higher order C(n>60) fullerenes, as well as on
other fullerene-related materials, whose description can be based on a
modelization similar to that adopted in this work.Comment: RevTeX4, 15 pages, 7 figures; submitted to Phys. Rev.