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Understanding Adsorption In Mesoporous Materials Through Lattice-Based Density Functional Theory And Monte Carlo Simulation, Bradd E Libby

Doctoral Dissertations 1896 - February 2014

Confining walls induce qualitative changes in adsorbed fluids. Among the most intriguing phenomena is hysteresis, where a pore fills with fluid at a greater pressure than it empties. The causes and mechanisms by which this occurs are intensely investigated yet still poorly understood. Ordered mesoporous silicas, recently discovered materials with well-defined pore size distributions, provide an opportunity to deepen our understanding of the fundamental physics of the interaction of fluids with complex solids.

In part of this computational investigation we examine idealized pores. In agreement with other recent studies, we find that in 'inkbottle'-shaped pores, where a large cavity is …