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 computational modeling guide development


Computational modeling guides development of new materials

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Metal-organic frameworks, a class of materials with porous molecular structures, have a variety of possible applications, such as capturing harmful gases and catalyzing chemical reactions. Made of metal atoms linked by organic molecules, they can be configured in hundreds of thousands of different ways. To help researchers sift through all of the possible metal-organic framework (MOF) structures and help identify the ones that would be most practical for a particular application, a team of MIT computational chemists has developed a model that can analyze the features of a MOF structure and predict if it will be stable enough to be useful. The researchers hope that these computational predictions will help cut the development time of new MOFs. "This will allow researchers to test the promise of specific materials before they go through the trouble of synthesizing them," says Heather Kulik, an associate professor of chemical engineering at MIT.