IFLYSIB   05383
INSTITUTO DE FISICA DE LIQUIDOS Y SISTEMAS BIOLOGICOS
Unidad Ejecutora - UE
artículos
Título:
Cluster pair correlation function of simple fluids: Energetic connectivity criteria
Autor/es:
PUGNALONI, L. A.; ZARRAGOICOECHEA, G. J.; VERICAT, F.
Revista:
Journal of Chemical Physics
Editorial:
American Institute of Physics
Referencias:
Año: 2006 vol. 125 p. 1945121 - 19451210
ISSN:
0021-9606
Resumen:
We consider the clustering of Lennard-Jones particles by using an energetic connectivity criterion proposed long ago by Hill J. Chem. Phys. 32, 617 1955 for the bond between pairs of particles. The criterion establishes that two particles are bonded directly connected if their relative kinetic energy is less than minus their relative potential energy. Thus, in general, it depends on the direction as well as on the magnitude of the velocities and positions of the particles. An integral equation for the pair connectedness function, proposed by two of the authors Phys. Rev. E 61, R6067 2000, is solved for this criterion and the results are compared with those obtained from molecular dynamics simulations and from a connectedness Percus-Yevick-type integral equation for a velocity-averaged version of Hill’s energetic criterion.