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April 21, 2015

Computational Design and Development of Metal-Organic Frameworks (MOFs) for Energy and Environmental Applications

The discovery of advanced materials is essential to the development of novel technologies to address challenges related to the production, storage and efficient use of energy, as well as environmental applications. However, the design, development and commercialization of a new material can take several decades. On these grounds, in 2011, the White House launched a multimillion dollar program, the Materials Genome Initiative (MGI), aiming to accelerate material discovery. In this context, molecular simulation is a powerful tool that can help explore the material space at a significantly faster rate and lower cost than it can typically be done experimentally. This helps focus experimental efforts only on the most promising systems. Here, I illustrate the application of molecular simulations, automated construction algorithms of material molecular models, and computational screening strategies to the design of cutting-edge crystalline materials such as metal-organic frameworks (MOFs).

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