Computational and Theoretical Soft Matter

The research focus of the Computational and Theoretical Soft Matter Lab lies at the interface of computational modeling of soft matter systems, solvation thermodynamics, interfacial phenomena and statistical mechanics. Currently, we are focussed on understanding the role of osmolytes and cosolvents on the phase behavior of responsive macromolecular systems, both synthetic and biopolymer, which are employed in a wide variety of applications such as sensors, drug delivery and smart surfaces. Our interest lies
in the identification of molecular mechanisms governing the phase transitions in these systems through a combination of molecular simulations, free energy calculations and solvation theories. Another aspect of our work is to develop methods for the thermodynamic characterization of the solvation behavior of macromolecular solutes using
molecular simulations together with advanced sampling methods and theoretical frameworks such as Kirkwood-Buff analysis and Small System thermodynamics. Due to the unconventional nature of these systems, an important part of this work is the development of algorithms and codes for the computation of interfacial thermodynamic properties

Location of Lab: F103D
Faculty Members: Dr. Swaminath Bharadwaj Gourishankar