Multi-scale Material Screening and Process Optimization for Natural Gas Purification
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abstract
Vast reserves of natural gas are uneconomical to develop with current technologies due to high CO2 content that must be removed to enhance energy content and satisfy pipeline specifications. Other methane sources include coalbed methane, shale gas, enhanced oil recovery (EOR) gas, biogas, and landfill gas. Pressure swing adsorption (PSA) is a promising technology to separate gas mixtures, but identifying the best sorbent, process topology, and operating conditions are important challenges in designing a cost-effective process. We propose a multi-scale computational framework to simultaneously address these issues using a hierarchical screening approach to filter a database of materials and rigorous mathematical process optimization to minimize the total cost of separation. The methodology has been used to discover 10 previously unconsidered sorbents, such as zeolite WEI, which can be used in an optimized adsorption process to purify natural gas with 5% CO2 at a cost of 0.15$/MMBTU and natural gas with 50% CO2 at a cost of 1.44 $/MMBTU. Other top zeolites with similar separation costs include zeolites AEN and AHT. We anticipate that this approach is suitable for the discovery of novel materials for other molecular separations of industrial importance. 2014 Elsevier B.V.