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Computational Design of Nanoporous Materials - Miguel Jorge

Department of Chemical and Process Engineering University of Strathclyde, Glasgow

"Computational Design of Nanoporous Materials"
Computational material design offers the possibility of controlling the properties of materials to suit particular applications. To achieve this, however, one must first understand how porous materials are synthesised. In other words, we need to be able to predict how a given set of synthesis conditions gives rise to a material with a given set of structural and chemical properties. In this talk, I will present an overview of recent efforts from my research group to develop models that can help understand and control the synthesis of nanoporous silica materials (including mesoporous silicas, hybrid organosilicas, bioinspired silicas). To tackle this complex problem, we apply a multiscale simulation strategy that bridges the high accuracy of quantum chemistry with the large system sizes of mesoscale models. Using this approach, we are able to shed new light into the synthesis mechanisms of this class of materials, paving the way for computational nanoporous material design.


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