Global and critical test of the perturbation density-functional theory based on extensive simulation of Lennard-Jones fluid near an interface and in confined systems.
The structure of a Lennard-Jones (LJ) fluid subjected to diverse external fields maintaining the equilibrium with the bulk LJ fluid is studied on the basis of the third-order+second-order perturbation density-functional approximation (DFA). The chosen density and potential parameters for the bulk fluid correspond to the conditions situated at "dangerous" regions of the phase diagram, i.e., near the critical temperature or close to the gas-liquid coexistence curve. The accuracy of DFA predictions is tested against the results of a grand canonical ensemble Monte Carlo simulation. It is found that the DFA theory presented in this work performs successfully 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 perturbation DFA is efficient and suitable for both supercritical and subcritical temperatures.
Zhou
Shiqi
S
Institute of Modern Statistical Mechanics, Zhuzhou Institute of Technology, Wenhua Road, Zhuzhou City 412008, People's Republic of China. chixiayzsq@yahoo.com
Jamnik
Andrej
A
D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D005740:Gases; D015233:Models, Statistical; D008962:Models, Theoretical; D009010:Monte Carlo Method; D012107:Research Design; D013598:Systems Theory; D013696:Temperature
D005740:Gases