Browsing by Author "Segura, Chad James"
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Item Associating fluids near a hard planar wall(1994) Segura, Chad James; Chapman, Walter G.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.Item Associating fluids near solid surfaces(1998) Segura, Chad James; Chapman, Walter G.The properties of fluids near interfaces, in particular, the fluid-solid interfaces on which this work is concentrated, 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. In this work we perform Metropolis Monte Carlo computer simulations for one-sited (dimerizing), two-sited (linear chain forming), and four-sited (cluster forming) hard spheres against hard, smooth walls. Reported are results for density and fraction of monomers (which determines the change in Helmholtz free energy due to association according to Wertheim's theory) versus distance from the surface. Also computed are adsorption and for the four-site fluid, orientation, cluster size, and fraction of sites bonded as functions of distance from the surfaces. We also consider binary mixtures and an associating fluid near active surfaces. Except for orientation and cluster size, results are compared (favorably, in general) against a new density functional theory, which combines elements of the Tarazona density functional for hard spheres and Wertheim's theory of association. This dissertation concludes with ideas for further work in the area.