(9e) On the Diversity of Nanoporous Materials Genome

Lee, Y., Ecole Polytechnique Federale de Lausanne (EPFL)
Smit, B., École polytechnique fédérale de Lausanne
Boyd, P., E?cole Polytechnique Fe?de?rale de Lausanne (EPFL)
In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by orders of magnitude by only modifying the pore structure. For these applications it is therefore important to identify the optimal pore geometry and use this information to find similar materials. However, the mathematical language and tools to identify materials with similar pore structures, but different composition, has been lacking. Recently, we developed a pore recognition approach to quantify similarity of pore structures and classify them using topological data analysis. In this talk, we will present a study to identify important insights into the diversity of nanoporous materials using this descriptor. We will show this analysis can lead us to previously unexplored space of materials found in our immense hypothetical metal organic framework database.