Computational Nanoscience

 Dr. Jayant K. Singh, Department of Mechanical Engineering

Our focus is to understand the effect of polar, hydrogen bond and hydrophobic/hydrophilic interaction on the structural and dynamical phenomena at nanoscale using molecular simulation methodologies and experiments. Focus is given to understand the solvophobhic and solvophiliic effect on the equilibrium and transport properties of aqueous fluid near various surfaces and under confinement as well as solid-liquid transition in sub nanometer gap. In addition, we are working on the electrophoresis, tunability of wetting transition using functionalized surface, and development of materials for alternative energy applications.

Keywords : Molecular simulation, Confined fluid, Functional surfaces and wettability, and Energy materials

Structure of water in 2-4 nm mica pores  at room temperature