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.