Computational Design of Hybrid Nanoporous Materials for Co2 Capture from Power Plant Flue Gas under Humid Condition

Abstract

For the last few decades, the emission of CO2 has been one of the pressing challenges around the globe that has witnessed enormous climatic change. Man-made emission of this greenhouse gas has a potential influence on the increment in the global temperature and has a harmful effect on the ecological system. The relationship between CO2 and global temperature is very transparent, and in the post-industrial era, the atmospheric concentration of CO2 exceeds over 416 parts per million (ppm). This dangerous trend in CO2 emission and climatic changes are alarming all over the world. This scenario connects the advantages of techniques that have the capability of capturing greenhouse gases from the source itself. Whereas adsorptive separation in post-combustion is considered one of the cheaply available techniques, where pressure and/or vacuum swing adsorption (PSA/VSA) is regarded as the convenient separation from industrial plants. Porous materials, particularly Metal-Organic Frameworks (MOFs), are considered to be a potential material for separation processes. This thesis aims to develop a potential MOF to capture CO2 in realistic flue gas composition through molecular simulation techniques. The first and second chapters of this thesis focus on a detailed literature survey and suitable computational methodologies, respectively newline