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 besteducation 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

MolecularCharacteristics

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 fieldsaffect the self-assemblyand properties ?

Designed Polymers for Nanowires

T. P. Russell et al., Science, 290, 2126

Block Copolymer Nanolithography

PS PMMA

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 ablock 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 propertiesof polymers ?

Fundamental Contribution: New models for therheology and flow of polymeric materials.

Practical Contribution: Design strategies for usingflow 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

+

Thermodynamicmodeling of proteins by

their interactions

PEG

Crystallize

Research Projects (1 or 2 Phd Students) Properties of Polymer Thin Films (Green) & Functional Gels (Loo)

Polymer TransistorsConventional 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

ResourcesA 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. BesanconB. Narayanan

M. SurveW. Krekelberg

Postdocs: Dr. Victor Pryamitsyn

CPE 3.4021 - 6754

Also, most members of Prof. Green’s group interact withus – talk to them too! (ETC 9.166 and ETC 8.162)

Venkat Ganesan: CPE 3.410, 1-4856. venkat@che.utexas.edu