Chapman, Walter G.2009-06-042009-06-041994Segura, Chad James. "Associating fluids near a hard planar wall." (1994) Master’s Thesis, Rice University. <a href="https://hdl.handle.net/1911/13893">https://hdl.handle.net/1911/13893</a>.https://hdl.handle.net/1911/13893The 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.67 p.application/pdfengCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.Chemical engineeringPhysical chemistryMolecular physicsThesisTHESIS CH.E. 1994 SEGURA