Venkatraman, Skandan: Adsorption Characterization and Decomposition of Isotherm in UiO-66

Title: Adsorption Characterization and Decomposition of Isotherm in UiO-66

Name: Skandan Venkatraman

Major: Electrical and Computer Engineering

School affiliation: School of Engineering

Programs: Aresty Summer Science Program

Other contributors: Shivam Parashar and Alexander V. Neimark

Abstract: Gas adsorption is one of the most important methods for characterizing nanoporous materials like Carbon, Silica, Zeolites, and MOFs. Particularly, metal-organic frameworks (MOFs) have drawn immense attention due to their high surface areas, high porosity, and overall stability. Traditional methods of measuring adsorption into such materials do not consider the pore geometry within the framework. Here, we study a popular MOF, UiO-66, by measuring Ar adsorption using the Grand Canonical Monte Carlo method. UIO-66 has 2 kinds of pores with tetrahedral and octahedral geometry with sizes 8 Å and 11 Å. We use a molecular simulation software called RASPA to simulate adsorption at several pressures from which we form an isotherm. We then decompose the simulated isotherm corresponding to individual pores to get detailed insight into the pore architecture. This method would help us predict the crystallinity, pore blockage, and degree of hydration of a sample.