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Molecular Simulations of Nano- and Bio-Materials

Biology. Fluid Mechanics. Statistical Mechanics. Computations. Molecular Simulations of Nano- and Bio-Materials. Venkat Ganesan. Venkat Ganesan: CPE 3.414, 471-4856. venkat@che.utexas.edu. Research Group and Projects.

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Molecular Simulations of Nano- and Bio-Materials

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  1. Biology Fluid Mechanics Statistical Mechanics Computations Molecular Simulations of Nano- and Bio-Materials Venkat Ganesan Venkat Ganesan: CPE 3.414, 471-4856. venkat@che.utexas.edu

  2. Research Group and Projects Theme: Computer simulations and models to address how the synthetic chemistry controls the self-assembly and properties of polymeric, colloidal and biological materials Graduate Students & Projects M. Shah: Photovoltaics and Solar Cells. Landry K: Properties of Polymer Nanocomposites. David Trombly: Protein-Polysaccharide Mixtures. C. Mahajan: Properties of Fuel Cell Membranes. Thomas Lewis: Dendrimer-DNA complexes. Postdocs Dr. Victor Pryamitsyn: Simulations of properties of polymer nanocomposites.

  3. Recent Graduates • Brian Besancon: Air Liquide. • Bharad Narayanan : Frito Lay, Pepsico. • Megha Surve: Shell R&D for Computational Research. • Jamie Kropka: Sandia National Laboratories. • Brad Olsen – co-advisor (Primary advisor: Rachel • Segalman, UC Berkeley): Assistant Professor, MIT. • Bill Krekelberg (w/Prof. Truskett): Postdoc at UT Austin

  4. Materials Science: The New Challenges Molecular Characteristics Thermodynamic Conditions Flow Fields (Nonequilibrium) Advanced Materials Lack of fundamental understanding of the properties of the new materials (Back to “Mix and Shake ?”) Required: A fundamental understanding leading to predictive tools and models for the rational design of new materials.

  5. 100 oC Fuel Cell Membranes Proton conducting polymer membrane Burning issue in fuel cell design Can we design polymers and exploit their assembly to enhance the cell performance ? Missing fundamental link How does morphology determine the cell performance ? Proton transfer through polymer backbone Performance

  6. Fuel Cell Membranes Funded by Office of Naval Research to develop efficient portable power sources Prof. Manthiram (ME) Prof. Bielawski (Chemistry) Evaluate Cell Performance Synthesize Polymers Test and validate Develop new polymers Develop predictive models relating polymer chemistry to cell performance Prof. Ganesan (ChE)

  7. Similarities between Fuel Cell, Photovoltaics and Solar Cells Design question in polymer solar cells/photovoltaics Can we design polymers and exploit their assembly to enhance the device performance ? Missing fundamental link How does morphology determine the cell performance ? • Solar cells require continuous nano-channels for transport of electrons and holes between the two electrodes • Recent idea: Use a block copolymer donor acceptor • Such polymers self-assemble into morphologies

  8. Polymers (Blends, Block copolymers) Nano-Fillers Nanocomposites What are Polymer Nanocomposites ? Fullerenes/ Buckyballs Single- and Multi-Walled Carbon Nanotubes Montmorillonite Clays

  9. Electrical Conductivity of Polymer-Nanotube Composites A 108 enhancement at a loading of 0.2%!

  10. Issues in Polymer Nanocomposites Polymer-Polymer Polymer-Filler Filler-Filler Why ? How ? Landry

  11. Outstanding Technical Challenges Need to understand phenomena over a vast span of length and time scales !! & A - nm mm nm mm to cm Properties

  12. Tools of The Trade Process Models (Unit Operations) Statistical Mechanics, Models Time Continuum Models (Fields) Mesoscale Models (Segments, Blobs) New, novel simulation tools Molecular Dynamics (Atoms, Bonds) Montecarlo, Molecular dynamics incorporating atomistic details Quantum Mechanics (Electrons) Fundamental mechanisms of proton conduction Length

  13. Research Philosophy for the Group: Provide a collaborative environment with strong interactions with complementary experimentalists and theorists to enable the students to achieve the best education and professional goals. • Experimental Collaborators • Prof. Chris Bielawski • Prof. Ram Manthiram • Prof. Al Bard • Prof. Donald Paul • Prof. Benny Freeman • Prof. Rachel Segalman • (Berkeley) • Prof. Chang Ryu (RPI) Theory Collaborators Prof. Thomas Truskett Prof. Dima Makarov (Chemistry)

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