Laboratory of Molecular Simulations of Nano- and Bio-Materials Venkat Ganesan “Where molecules and models meet applications” Computations Fluid Mechanics.

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Laboratory of Molecular Simulations of Nano- and Bio-Materials Venkat Ganesan “Where molecules and models meet applications” Computations Fluid Mechanics Biology Statistical Mechanics

Research Theme: Use molecular simulations and theoretical modeling to address the thermodynamic and transport properties of polymeric, colloidal and biological materials. Research Philosophy for the Group: Provide a stimulating, collaborative environment with strong interactions with complementary experimentalists and theorists to enable the students to achieve the best education and professional goals. Unique Strengths of our Research: A blend of theory and simulations to address both fundamental and experimentally testable issues in practically important systems.

The New Challenges in Materials Molecular Characteristics Thermodynamic Conditions External Fields (Nonequilibrium) Self-Assembled Materials What interactions control thermodynamics and self-assembly patterns ? Required: A fundamental understanding leading to predictive tools and models for the rational design of materials. Lack of fundamental understanding of the properties of the new materials (Back to “Mix and Shake ?”) How do such fields affect the self-assembly and properties ?

Designed Polymers for Nanowires T. P. Russell et al., Science, 290, 2126 Block Copolymer Nanolithography PSPMMA

Our Approach: The Future of Modeling Combine molecular-level simulations with macroscale theoretical models to link the different scales.

Projects: Block Copolymer Self-Assembly Practical Motivation Question: What determines the self-assembly of a block copolymer ? Approach: Combine statistical mechanics of polymers with a coarse-grained simulation approach. Fundamental Contribution: A molecular-level understanding of the thermodynamics of such polymers. Practical Contribution: Self-Assembly

Effect of flows on Structure of Polymers (Bharad) Question: How does flow affect structure and properties of polymers ? Fundamental Contribution: New models for the rheology and flow of polymeric materials. Practical Contribution: Design strategies for using flow to tune the self-assembly and properties of polymers. Practical Motivation Continuum fluid mechanics modeling + Molecular simulation approach Approach:

Protein-Polymer Interactions (Surve) Fundamental Contribution: Effect of crowding in the cell on protein folding, stability, signal transduction ? Practical Contribution: Optimal strategies for designing polymers for protein separation and crystallization. Practical Motivation: Approach: Molecular simulations: Protein-Protein interactions in a polymer + Thermodynamic modeling of proteins by their interactions PEG Crystallize

Research Projects (1 or 2 Phd Students) Properties of Polymer Thin Films (Green) & Functional Gels (Loo) Polymer Transistors Conventional Applications Adhesives Coatings Membranes Lithography Device Technologies Light Emitting Diodes Organic Photodiodes Sensors Practical Question: Rational strategies for controlling the thermodynamic and dynamic properties of polymer thin films ? Nanowires

Resources A 28 node computer cluster Exclusively for our research group. Plans to expand to 40 node cluster by the end of summer.

Come and talk to us! Group Members Graduate Students: B. Besancon B. Narayanan M. Surve W. Krekelberg Postdocs: Dr. Victor Pryamitsyn CPE Also, most members of Prof. Green’s group interact with us – talk to them too! (ETC and ETC 8.162) Venkat Ganesan: CPE 3.410,