"The objective of this proposal is identification of composite membranes consisting of polymers and highly selective metal organic framework (MOF) particles for ultra-high efficiency carbon dioxide separations using atomistically detailed computational techniques. Energy efficient separation of gas mixtures is of enormous industrial, social and economical importance since energy has significant impacts on economic and technologic growth of countries. Energy research is directed towards separation of carbon dioxide due to the urgency of energy supply security, climate change problems and economic competitiveness. This proposal aims to examine polymer/MOF composite membranes that will exhibit exceptional performance for separation of carbon dioxide from methane to increase the energy content of the natural gas. The first and only study in the literature on computational modeling of a polymer/MOF composite membrane has been recently done by Dr. Keskin. The results showed that polymer/MOF composite membranes represent an important avenue for enhancing the performance of polymer membranes. Even if only one polymer is considered there are thousands of MOFs that could be potentially used as filler particles in polymer matrices. Given the infinite number of polymer/MOF combinations, using computational screening to select the most promising polymer/MOF pairs before investigating a large amount of time and resources into composite membrane fabrication is crucial. This proposal suggests a coordinated plan of employing state-of-the art atomically detailed simulations for screening highly selective MOFs and applying continuum modeling for polymer/MOF composite membranes for high performance gas separation applications. This proposed study will be the first in the literature to unlock the potential of composite membranes made of MOFs which is currently a mystery."