272816 Novel Nanoporous Materials: In Silico Design

Monday, October 29, 2012: 5:25 PM
412 (Convention Center )
Coray M. Colina, Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA

Our ability to manipulate matter and predict its physical properties constitutes the driving force for designing tailor-made materials. Organic microporous materials offer a new approach to environmentally conscious and energy efficient gas storage and separation technology, such as O2/N2 separation, methane purification, and CO2 capture. In our research group we are using molecular simulations to study novel nanoporous compounds such as hypercrosslinked polymers of intrinsic microporosity, and organic molecules of intrinsic microporosity. Our approach focuses on developing an atomistic understanding of the porous structures of these materials, as well as the interactions between gases and the sorbent matrix. Combined with the experimental work of our collaborators at Penn State, the University of Manchester, and Cardiff University, we aim to determine the design principles of novel materials.
In this talk, our recent developed procedure for generating complex structures of amorphous materials is described, and applied to a wide range of polymeric systems including both linear and networked, as well as to organic molecules. A suite of characterization techniques to determine key physical properties such as x-ray scattering patterns, surface areas, pore size distributions, adsorption isotherms and Tgs,  for comparison with experimental data is also described. Finally, how in silico design can created novel structures, screen new materials and help provide directions for experimental work is addressed.

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