Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Materials |
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Collaborators: Peter Cummings, Clare McCabe, Matt Neurock
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Materials:
Nanomaterials
Organic
Composites
Application: Nanotechnology Structural Technique: Computation |
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Using a combination of molecular and mesoscale simulation methods, we are studying the behavior of a new type of nanostructured molecule known as polyhedral oligomeric silsesqioxanes (POSS). These novel inorganic building blocks are composed of smaller, silica-like units, and can be functionalized with organic tethers on each of the eight corners of the POSS “cube”. The resulting hybrid organic/inorganic nano building blocks can then be assembled into materials exhibiting a wide range of nanoscopic and mesoscopic order depending on the types of tethers and thermodynamic parameters. Our group has developed coarse-grained, mesoscale models capable of self-assembly in these complex systems. We are collaborating with the Kieffer group at the University of Michigan, the Cummings group at Vanderbilt University, the McCabe group at Colorado School of Mines, and the Neurock group at the University of Virginia, to develop a comprehensive, multiscale modeling and simulation approach to the synthesis and design of POSS-based nanomaterials. |