### Abstract

We present a theoretical model for calculating the thermodynamic properties of liquid C_{60} by means of an improved equation of state (EOS), in which the particles interact via pairwise interaction composed of hard-core plus suitable linear combinations of three Yukawa functions. The proposed EOS provides simple analytical expressions for Helmholtz free energy and pressure, which are the basic ingredients to compute the liquid-vapour coexistence curve of C_{60} as well as all other thermodynamic properties for the bulk liquid and vapour phases. The comparisons with computer simulation results, based on Girifalco potential, suggest the importance of treating the attractive tail of the potential accurately. It is to be noted that the obtained results of the thermodynamic properties along the binodal curve of C_{60} exhibit interesting features; in particular, the vapour phase shows abnormal behaviour of its isothermal compressibility and configurational heat capacity. The estimated critical parameters T_{c} = 2008.8 K, ρ_{c} = 0.50 nm^{-3} and P_{c} = 54.8 bars are in good agreement with NVT-Monte Carlo simulation predictions. The critical parameters of C_{60} are compared with those of liquid metals, non-metals and some hydrocarbons.

Original language | English |
---|---|

Pages (from-to) | 564-581 |

Number of pages | 18 |

Journal | Physics and Chemistry of Liquids |

Volume | 47 |

Issue number | 5 |

DOIs | |

Publication status | Published - Oct 2009 |

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### Keywords

- C pair potential
- Carbon fullerene C
- Equation of state of C
- Liquid-vapour coexistence of C
- Thermodynamic properties of C

### ASJC Scopus subject areas

- Electronic, Optical and Magnetic Materials
- Materials Chemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry

### Cite this

**Comprehensive study of the thermodynamic properties of fullerene C60 along the liquid-vapour coexistence.** / Osman, S. M.; Khedr, M. Bahaa.

Research output: Contribution to journal › Article

*Physics and Chemistry of Liquids*, vol. 47, no. 5, pp. 564-581. https://doi.org/10.1080/00319100903096521

}

TY - JOUR

T1 - Comprehensive study of the thermodynamic properties of fullerene C60 along the liquid-vapour coexistence

AU - Osman, S. M.

AU - Khedr, M. Bahaa

PY - 2009/10

Y1 - 2009/10

N2 - We present a theoretical model for calculating the thermodynamic properties of liquid C60 by means of an improved equation of state (EOS), in which the particles interact via pairwise interaction composed of hard-core plus suitable linear combinations of three Yukawa functions. The proposed EOS provides simple analytical expressions for Helmholtz free energy and pressure, which are the basic ingredients to compute the liquid-vapour coexistence curve of C60 as well as all other thermodynamic properties for the bulk liquid and vapour phases. The comparisons with computer simulation results, based on Girifalco potential, suggest the importance of treating the attractive tail of the potential accurately. It is to be noted that the obtained results of the thermodynamic properties along the binodal curve of C60 exhibit interesting features; in particular, the vapour phase shows abnormal behaviour of its isothermal compressibility and configurational heat capacity. The estimated critical parameters Tc = 2008.8 K, ρc = 0.50 nm-3 and Pc = 54.8 bars are in good agreement with NVT-Monte Carlo simulation predictions. The critical parameters of C60 are compared with those of liquid metals, non-metals and some hydrocarbons.

AB - We present a theoretical model for calculating the thermodynamic properties of liquid C60 by means of an improved equation of state (EOS), in which the particles interact via pairwise interaction composed of hard-core plus suitable linear combinations of three Yukawa functions. The proposed EOS provides simple analytical expressions for Helmholtz free energy and pressure, which are the basic ingredients to compute the liquid-vapour coexistence curve of C60 as well as all other thermodynamic properties for the bulk liquid and vapour phases. The comparisons with computer simulation results, based on Girifalco potential, suggest the importance of treating the attractive tail of the potential accurately. It is to be noted that the obtained results of the thermodynamic properties along the binodal curve of C60 exhibit interesting features; in particular, the vapour phase shows abnormal behaviour of its isothermal compressibility and configurational heat capacity. The estimated critical parameters Tc = 2008.8 K, ρc = 0.50 nm-3 and Pc = 54.8 bars are in good agreement with NVT-Monte Carlo simulation predictions. The critical parameters of C60 are compared with those of liquid metals, non-metals and some hydrocarbons.

KW - C pair potential

KW - Carbon fullerene C

KW - Equation of state of C

KW - Liquid-vapour coexistence of C

KW - Thermodynamic properties of C

UR - http://www.scopus.com/inward/record.url?scp=77649160719&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77649160719&partnerID=8YFLogxK

U2 - 10.1080/00319100903096521

DO - 10.1080/00319100903096521

M3 - Article

AN - SCOPUS:77649160719

VL - 47

SP - 564

EP - 581

JO - Physics and Chemistry of Liquids

JF - Physics and Chemistry of Liquids

SN - 0031-9104

IS - 5

ER -