Computational Analysis of Nanoporous Materials for Gas Adsorption and Separation Applications

Nanoporous materials offer energy efficient separation and storage of greenhouse gases including CO2 and CH4. Millions of nanoporous frameworks are possible and experimentally finding suitable material is difficult. Computational analysis offers way to screen a large number of materials. In this thesis, we investigated properties of covalent organic frameworks (COFs) and multilayer frameworks (MFs) using multi-scale simulations. In COFs, we observed significant improvement in CO2 and CH4 adsorption and separation properties with optimum interlayer slipping. Study of MFs reveals strategies to improve CH4 delivery capacity (DC) and proposes frameworks with DC close to the US Department of Energy target.