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I5.02 - In-Silico Screening of Adsorbents and Membranes for Carbon Capture 
Date/Time:
April 23, 2014   2:00pm - 2:15pm
 
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Many Metal-Organic Frameworks (MOFs) are synthesized by chemists without a particular application in mind. Here we lay out a series of screening steps to determine the likely potential that the material can be used as a membrane or an adsorbent for carbon capture applications. Each step includes a ranking based on calculated properties such as surface area, porosity, heat of adsorption, maximum pore size, critical window size, adsorption capacity and transport diffusivity. Computational time and property prioritization measures are utilized to optimize the decision process. The most promising candidates are reported to date.
 


 
 
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