Theoretical description of phase coexistence in model C60

Details Theoretical description of phase coexistence in model C60 Theoretical description of phase coexistence in model C60

2003-04-07

arxiv.org/abs/cond-mat/0304162v1

Physics

Condensed Matter

Soft Condensed Matter

RevTeX4, 15 pages, 7 figures; submitted to Phys. Rev. E

Scientific paper

10.1103/PhysRevE.68.021104

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.

Affiliated with

Also associated with

No associations

Rating

Theoretical description of phase coexistence in model C60 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Theoretical description of phase coexistence in model C60, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Theoretical description of phase coexistence in model C60 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-521666