Polyhedral oligomeric silsesquioxane (POSS) based materials are a class of organic/inorganic hybrid nanomaterials with many interesting properties. Recent experiments have demonstrated that self-assembly of tethered POSS nanocubes is a promising route to the synthesis of novel materials with highly ordered, complex nanostructures. Using a coarsegrained model developed for tethered POSS, we perform molecular simulations of POSS molecules tethered by short polymers to investigate how the novel architecture of these hybrid building blocks can be exploited to achieve useful structures via self-assembly. We systematically explore the parameters that control the assembly process and the resulting equilibrium structures, including concentration, temperature, tethered POSS molecular topology, and solvent conditions. We report preliminary results of lamellar and cylindrical structures that are typically found in conventional block copolymer and surfactant systems, but with interesting modifications of the phase behavior caused by the bulkiness and cubic geometry of the POSS molecules.
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Financial support for this work has been provided by the National Science Foundation under grant no. DMR-0103399. We thank P.T. Cummings, J. Kieffer, C. McCabe, and M. Neurock for insightful conversations and collaboration as part of a larger effort to model POSS-polymer systems. We also thank the National Partnership for Advanced Computational Infrastructure (NPACI) and the University of Michigan Center for Advanced Computing for computer cluster support.
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Zhang, X., Chan, E.R., Ho, L.C. et al. Simulations of Organic-tethered Silsesquioxane Nanocube Assemblies. MRS Online Proceedings Library 847, 1–5 (2004). https://doi.org/10.1557/PROC-847-EE13.12