Multi-scale simulations in polymer-particle hybrid systems
Tough stimuli responsive polymer composites are of immense value in many engineering applications. We borrow principles of design from biological systems to establish structure-property relations essential for development of synthetic polymer composites. In particular, we translate the principles of design in biological systems into mathematical models and multi-scale/multi-component simulations to examine synthetic polymer-particle hybrid systems with structural motifs and organization hierarchies similar to that in structural biological systems. We develop and employ concepts from mechanochemistry, self-consistent field theory and polymer physics to build our models.
Polymer folding in a crowded environment
The genetic material that is densely packed into the nucleus of a cell plays an important role in determining the fate of a cell. While the biological pathways for gene expression and control can be complex, they manifest at the gene locus scale and genome scale in terms of conformation changes and folding patterns of the chromatin that makes up the genetic material. Understanding of such conformation changes and folding patterns is expected to play an important role in predicting cell response. We are interested in developing a polymer theory and simulations perspective to this phenomena through the study of folding of associating polymers in a crowded environment.