Closure-based density functional theory applied to interfacial colloidal fluids.
The behavior of dense colloidal fluids near surfaces can now be probed in great detail with experimental techniques like confocal microscopy. In fact, we are approaching a point where quantitative comparisons of experiment with particle-level theory, such as classical density functional theory (DFT), are appropriate. In a forward sense, we may use a known surface potential to predict a particle density distribution function from DFT; in an inverse sense, we may use an experimentally measured particle density distribution function to predict the underlying surface potential from DFT. In this paper, we tested the ability of the closure-based DFT of Zhou and Ruckenstein (J. Chem. Phys. 2000, 112, 8079-8082) to perform forward and inverse calculations on potential models commonly employed for colloidal particles and surfaces. To reduce sources of uncertainty in this initial study, Monte Carlo simulation results played the role of experimental data. The combination of Rogers-Young and modified-Verlet closures consistently performed well across the different potential models. For a reasonable range of choices of the density, temperature, and potential parameters, the inversion procedure yielded particle-surface potentials to an accuracy on the order of 0.1kT.
Lu
Mingqing
M
Department of Chemical Engineering, Texas A&M University, College Station, TX 77843-3122, USA.
Bevan
Michael A
MA
Ford
David M
DM
D003102:Colloids / Q000737:chemistry*; D008956:Models, Chemical; D009010:Monte Carlo Method; D010316:Particle Size; D013499:Surface Properties; D013696:Temperature
D003102:Colloids