Research Topics

We use knowledge of molecule structure and interactions to predict properties of materials. The approach involves combining molecular simulations with statistical mechanical theory and continuum mechanics based predictions to determine the transport and thermodynamic properties of materials. Our research can be broadly categorized into two types of activities:

Development of New Methods for Molecular Simulations:

Probe rheology simulations

We have combined continuum theory with molecular simulations of probe particle motion in complex fluids to create a probe rheology simulation technique that yields local viscoelastic properties of soft matter systems. The technique has been successfully applied to polymer melt, polymer network, and colloidal suspension systems. More information

Constructing atomistically detailed model structures of polymers with complex topologies including cross-linked polymers

We have applied the ideas of simulated annealing multivariable optimization technique to create an efficient algorithm for building atomistically detailed model structures of polymers with complex topologies. The technique has been successfully employed to build models of linear polymers, polyacrylate gels, cross-linked epoxy networks, and nanocomposites of cross-linked epoxy. More information

Determining parameters in thermodynamic models

The values of the parameters used in the engineering models for thermodynamics of mixtures are usually obtained by fitting to the experimental data. We have shown that these parameter values can be predicted from the structure and energetic information obtained from molecular simulations. We have used this approach to predict the values of the Flory-Huggins χ parameter for polymer mixtures and the energetic parameters in the non-random two liquid (NRTL) model for the phase equilibria of liquid mixtures. More information

Applications:

• Asphalt structure and rheology
• Nanocolloid structure and rheology
• Polymer membrane based separations
• Dynamics of ionic liquids
• Mechanical properties of epoxy nanocomposites