Associating fluids near a hard planar wall
Segura, Chad James
Chapman, Walter G.
Master of Science
The properties of fluids near a fluid-solid interface are important in many processes, such as: wettability as related to oil recovery and environmental cleanup, biochemical separation, bio-compatibility of materials, membrane separation, adsorption in porous solids and micro- or nanomanufacturing of thin films. However, little of the past simulation and theoretical work in the field has considered associating fluids. This work is a Metropolis Monte Carlo study of a simple model of water against a hard plate. The potential model is a spherical hard core with four highly anisotropic square well sites placed in tetrahedral symmetry. Reported are density of spheres and fraction of unbonded spheres as a function of distance from the plate. Computed wall densities are compared against those calculated by the wall density law. Also, the beginning of an outline of a suitable density functional theory for this fluid is presented.
Chemical engineering; Physical chemistry; Molecular physics