Molecular-dynamics study of the Girifalco-modelat two high-temperature isotherms
- 1 August 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 58 (5) , 2372-2375
- https://doi.org/10.1103/physrevb.58.2372
Abstract
A molecular-dynamics technique is used to study two high-temperature isotherms of a system of fullerene molecules modeled as rigid spheres interacting via the Girifalco potential [J. Phys. Chem. 96, 858 (1992)]. We calculate the radial distribution functions and the mean-square displacements of the Girifalco-model in a temperature-density range corresponding to the liquid region of the phase diagram as obtained via previous molecular-dynamics simulations and integral equation theories. The simulated trajectories of the fullerene molecules are also reported. The nonmonotonic behavior of the structural and dynamical properties of the simulated system, observed in a narrow density range, may confirm the liquid phase of this model
Keywords
This publication has 12 references indexed in Scilit:
- A Gibbs ensemble Monte Carlo study of phase coexistence in model C60The Journal of Chemical Physics, 1997
- Modified-hypernetted-chain determination of the phase diagram of rigidmoleculesPhysical Review B, 1995
- Determination of phase diagrams for the hard-core attractive Yukawa systemThe Journal of Chemical Physics, 1994
- High-temperature phase diagram of the fullerenePhysical Review B, 1994
- Does C60 have a liquid phase?Nature, 1993
- Prediction of the phase diagram of rigidmoleculesPhysical Review Letters, 1993
- Entropy and the freezing of simple liquidsPhysical Review A, 1992
- Molecular properties of fullerene in the gas and solid phasesThe Journal of Physical Chemistry, 1992
- Interaction potential for carbon (C60) moleculesThe Journal of Physical Chemistry, 1991
- Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensembleMolecular Physics, 1987