Inconsistency of the density-functional theory of adsorption when using computer simulations
- 1 November 1979
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 20 (5) , 2147-2153
- https://doi.org/10.1103/physreva.20.2147
Abstract
The authors compare predictions of a recent density-functional theory for adsorption of argon onto a solid-carbon-dioxide substrate with Monte Carlo simulations of exactly the same system. The basic predictions of the density-functional theory are shown to be qualitatively at variance with the simulation results. In particular, the simulations show predominantly monolayer adsorption, with a second layer forming at higher bulk densities. There is no sign of the thick structureless films predicted by the recent density-functional theory.Keywords
This publication has 23 references indexed in Scilit:
- Classical fluid structure near solid substrates: A comparison of different theoriesPhysical Review A, 1978
- Competitive adsorption via the Percus-Yevick approximationProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1977
- A fluid in contact with a wallMolecular Physics, 1977
- Theory of electrified interfacesThe Journal of Physical Chemistry, 1977
- Solution of Ornstein-Zernike equation for wall-particle distribution functionJournal of Statistical Physics, 1976
- Density-functional theory of simple classical fluids. I. SurfacesPhysical Review A, 1976
- Percus-Yevick theory of adsorptionChemical Physics Letters, 1976
- The Ornstein-Zernike equation for a fluid in contact with a surfaceMolecular Physics, 1976
- Computer simulation of the gas/liquid surfaceFaraday Discussions of the Chemical Society, 1975
- Structure of the liquid/vapour and liquid/solid interfacesFaraday Discussions of the Chemical Society, 1975