Molecular Simulations of Nano- and Bio-Materials Venkat Ganesan Computations Fluid Mechanics Biology Statistical Mechanics Venkat Ganesan: CPE 3.414, 471-4856.

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Presentation transcript:

Molecular Simulations of Nano- and Bio-Materials Venkat Ganesan Computations Fluid Mechanics Biology Statistical Mechanics Venkat Ganesan: CPE 3.414,

Research Group and Projects 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. Theme: Computer simulations and models to address how the synthetic chemistry controls the self-assembly and properties of polymeric, colloidal and biological materials

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

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

Fuel Cell Membranes Proton conducting polymer membrane 100 o C Proton transfer through polymer backbone Performance 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 ?

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

Such polymers self-assemble into morphologies Similarities between Fuel Cell, Photovoltaics and Solar Cells Solar cells require continuous nano-channels for transport of electrons and holes between the two electrodes Recent idea: Use a block copolymer donor acceptor 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 ?

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

Electrical Conductivity of Polymer-Nanotube Composites A 10 8 enhancement at a loading of 0.2%!

Issues in Polymer Nanocomposites Polymer-PolymerPolymer-Filler Why ?How ? Filler-Filler Landry

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

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

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)