Continuum percolation of simple fluids. Energetic connectivity criteria

LUIS A. PUGNALONI; ILEANA F. MARQUEZ; VERICAT FERNANDO

PHYSICA A - STATISTICAL AND THEORETICAL PHYSICS

ELSEVIER SCIENCE BV

Lugar: [Amsterdam]; Año: 2003 vol. 321 p. 398 - 410

0378-4371

During the last few years, a number of works in computer simulation have focused on the clustering and percolation properties of simple "uids based on an energetic connectivity criterion proposed long ago by T.L. Hill (J. Chem. Phys. 23 (1955) 617). This connectivity criterion appears to be the most appropriate in the study of gas?liquid phase transition. So far, integral equation theories have relayed on a velocity-averaged version of this criterion. We show, by using molecular dynamics simulations, that this average strongly overestimates percolation densities in the Lennard?Jones "uid making unreliable any prediction based on it. Additionally, we use a recently developed integral equation theory (Phys. Rev. E 61 (2000) R6067) to show how this velocity-average can be overcome.