Adsorption in Slit-Like Decorated Pores Via Markov Chain Monte Carlo Simulations in the Grand Canonical Ensemble

Abstract

Adsorption applicability of both simple and complex porous materials is very-far reaching, extending to areas of scienti c and industrial importance, with a large interest in selective components devised by lithographic pattern techniques. To this end, a set of Markov Chain Monte Carlo simulations coded in the modern Julia language provided relevant insight related to the mechanism of preferential adsorption sites with the introduction of con ning molecular interfaces with imposed periodic boundary conditions and constituted of an arrangement of hexagonal close packing molecules with square-well and hard-sphere interacting molecules, emulating attractive and neutral sites. The present dissertation branches out into four main sections, commencing with the experimental eldwork and importance of pattern-designed porous systems and their applicability. This is followed by the implemented Monte Carlo simulation technique with the underlying mathematical foundation of e ective statistic sampling by introducing Markov chain generated states; as well as the technical aspects of both statistical ensembles implemented to bulk systems. A straightforward implementation to porous systems is provided as an introduction for the discussion of the designed decorated-systems' trends and behavior as compared to it's bulk analogue. Finally, a narrow analysis regarding pseudo-random numbers and reduced unit systems are located in the rst two appendices as a complementation of the study, followed by the pseudo-interactive codes designed for rst-time Julia programmers with no previous background required.