TY - GEN
T1 - Thermodynamic properties of the two higher fullerites C70 and C96 along the liquid-vapor coexistence curve
AU - Khedr, M. Bahaa
AU - Osman, S. M.
PY - 2011
Y1 - 2011
N2 - A brief review is presented for the pre-history and discovery of fullerenes. Single-site potentials with parameters proposed by Girifalco was used to describe the interactions of the fullerene molecules C70 and C96. We present theoretical model for calculating the thermodynamic properties of liquid for both C70 and C96 by means of an improved equation of state (EOS), in which the particles are interacting via pair wise interaction composed of suitable linear combination of three Yukawa functions (3YK). The proposed equation of state provides a powerful mathematical formalism for the Helmholtz free energy and the pressure within the series mean-spherical approximation (SMSA) which are the basic ingredients to compute the liquid-vapour coexistence curve of C70 and C96 as well as the other thermodynamic properties for the bulk liquid and the vapour phases. The comparisons with Gibbs ensemble Monte Carlo (GEMC) simulations and the self-consistent Ornstein-Zernike approximation (SCOZA) were carried out. The estimated critical parameters for both C70 and C96 are TC=2176K, ρC=0.44nm-3, PC=51.64 bars and TC=2477K, ρC=0.32nm-3, PC=44.28 bars respectively. It is to be noted that the obtained results of the thermodynamic properties along the binodal curves of C70 and C 96 are exhibit interesting features.
AB - A brief review is presented for the pre-history and discovery of fullerenes. Single-site potentials with parameters proposed by Girifalco was used to describe the interactions of the fullerene molecules C70 and C96. We present theoretical model for calculating the thermodynamic properties of liquid for both C70 and C96 by means of an improved equation of state (EOS), in which the particles are interacting via pair wise interaction composed of suitable linear combination of three Yukawa functions (3YK). The proposed equation of state provides a powerful mathematical formalism for the Helmholtz free energy and the pressure within the series mean-spherical approximation (SMSA) which are the basic ingredients to compute the liquid-vapour coexistence curve of C70 and C96 as well as the other thermodynamic properties for the bulk liquid and the vapour phases. The comparisons with Gibbs ensemble Monte Carlo (GEMC) simulations and the self-consistent Ornstein-Zernike approximation (SCOZA) were carried out. The estimated critical parameters for both C70 and C96 are TC=2176K, ρC=0.44nm-3, PC=51.64 bars and TC=2477K, ρC=0.32nm-3, PC=44.28 bars respectively. It is to be noted that the obtained results of the thermodynamic properties along the binodal curves of C70 and C 96 are exhibit interesting features.
KW - Girifalco potential for C and C
KW - equation of state
KW - fullerenes and fullerites
KW - liquid-vapor coexistence of C and C
KW - thermodynamic properties of C and C
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U2 - 10.1063/1.3638099
DO - 10.1063/1.3638099
M3 - Conference contribution
AN - SCOPUS:81855184490
SN - 9780735409309
T3 - AIP Conference Proceedings
SP - 173
EP - 184
BT - Proceedings of the Fifth Saudi Physical Society Conference, SPS5
T2 - 5th Saudi Physical Society Conference, SPS5
Y2 - 25 October 2010 through 27 October 2010
ER -