The focus of the group is on the understanding and development of new materials for energy, environement and health applications. We mainly use molecular simulation methodogligies to predict the structure, stability and dynamics of various fluids and their mixtures in bulk and confined states. To understand the phenomena at interfaces (for example, organic fluid near functional surfaces, water-air phase behavior under hydrophobic/hydrophilic surfaces etc) of pure and mixtures of fluids, optical and electronic proerties of nanoparticle, nanoparticle-polymer system, segregation of granular mixture we apply and develop methodologies within the framework of quantum simulation, ab-initio molecular dynamics, classical Molecular Dynamics, Monte Carlo Techniques, Dissipative Particle Dynamics, Brownian Dynamics, descrete particle dynamics and CFD.

 

Website: http://home.iitk.ac.in/~jayantks/