Structure of inhomogeneous Lennard-Jones fluid near the critical region and close to the vapor-liquid coexistence curve: Monte Carlo and density-functional theory studies

Abstract

Results for the density profiles of the Lennard-Jones (LJ) fluid subjected to diverse external fields are presented for the Monte Carlo simulations within the grand canonical ensemble and for the third order and second order perturbation density-functional approximation (DFA). In all cases, the bulk LJ fluid in the particle reservoir to which the nonuniform fluid under consideration is connected, is at the conditions situated at "dangerous" regions of the phase diagram, i.e., near the critical temperature or close to the gas-liquid coexistence curve. It is found that the previously investigated third order and second order perturbation DFA for hard core attractive Yukawa fluid [J. Chem. Phys. 122, 064503 (2005)] can perform successfully also for the nonuniform LJ fluid only on the condition of high accuracy of the required bulk second order direct correlation function. The present report further indicates that the proposed third order and second order perturbation DFA is efficient and suitable for both supercritical and subcritical temperatures.