Teoría de agregación y percolación de líquidos simples. Criterios de conectividad energéticos

PUGNALONI, LUIS; MARQUEZ, ILEANA; VERICAT FERNANDO

Pamplona, Navarra

Congreso; Congreso de Física Estadística, FisEs'03; 2003

During the last few years, a number of works in computer simulation have focused on the clustering and percolation properties of simple fluids 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 fluid 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.