Density functional theory for inhomogeneous fluids

Abstract

Using the method developed by Meister and Kroll (1985, Phys. Rev. A, 31, 4055), we have proposed an extension of the density functional theory for singlet distribution function of a fluid in contact with a solid by taking into account triple coupling function. The proposed equation is then solved numerically for hard spheres in contact with a hard wall and with a soft wall interacting through a Lennard-Jones (9, 3) potential and the results obtained are compared with the previous theoretical predictions and with results of Monte Carlo simulations, performed on Cyber 205 supercomputer. The numerical calculations indicate that the inclusion of the third-order term improves the accuracy of the density functional calculations.

Additional information

Notes on contributors

Stefan Sokolowski

Alexander von Humboldt Fellow.