Simulation of DNA- and Polymer-Mediated Nanoscale Assembly |
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Materials:
Nanomaterials
Organic
Composites
Application: Nanotechnology Structural Electronic Energy Biomedical Technique: Computation |
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An impressive variety of nano building blocks - including nanospheres, nanorods, nanocubes, nanoplates, nanotetrapods, and nanoprisms - exists and continues to grow with breakthroughs in synthesis techniques. The application of nanotechnology to areas such as photonics and electronics, chemical and biological sensors, energy storage and catalysis requires the manipulation of these nano-objects into functional materials and devices, and this remains a fundamental challenge. Self-assembly is generally regarded as the most promising means for designing and controlling bottom-up assembly of nanometer-scale objects into structures such as sheets, tubes, wires, and shells needed as scaffolds and structures for catalysis, hydrogen storage, nanoelectronic devices, and drug delivery. While many nanoparticle assembly demonstrations have appeared in the literature, few approaches offer a comprehensive, predictable, and generally applicable scheme. Increasingly, synthetic chemists are turning their attention to the functionalization of nano building blocks (both nanocrystals and supramolecular entities) with flexible oligomeric, polymeric, and biomolecular tethers with specific and non-specific interactions, to direct their assembly. We have begun a comprehensive simulation study of self-assembly in which we consider tethered nano building blocks as a new class of “macromolecule” with which to control nanoparticle assembly for new nanomaterials. We are exploring how tuning thermodynamic parameters and architectural features of the nano building blocks can control aspects of local and global ordering of the nanoparticles, and how the additional packing constraints introduced by the nanoparticle geometry and the nano building block topology, combined with tether and nanoparticle immiscibility, lead to structures far richer than those known for conventional block copolymer, surfactant, and liquid crystal systems. |