A molecular-dynamics technique is used to study two high-temperature isotherms of a system of fullerene (Formula presented) 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 (Formula presented) 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 (Formula presented). © 1998 The American Physical Society.
Molecular-dynamics study of the Girifalco-model at two high-temperature isotherms
Coppolino G.
1998-01-01
Abstract
A molecular-dynamics technique is used to study two high-temperature isotherms of a system of fullerene (Formula presented) 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 (Formula presented) 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 (Formula presented). © 1998 The American Physical Society.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
