Surface science

Tuning wettability, design of anti-Ice and anti-fouling surfaces.

Wetting behavior of fluid-solid interfaces is of practical interest to technological important areas such as sensors, superhydrophobic and anti-ice surfaces. Wetting of patterned surfaces by liquids plays a key role in the fields of nano-fluidics and biophysics. Increase in demand of new nano-based technologies requires having a clear picture of wetting behavior on functional surfaces. Particular, the nature of functionalization and how the wetting behavior is affected is of considerable importance to the development of new materials. In this direction, we are studying the wetting transitions of polar and polymeric fluids on functional and textured surfaces using molecular modeling and simulations. Further, our interest is to understand the kinetics and thermodynanics of supercooled liquid on surfaces.


  • Bhandary D, Khan S and Singh JK, Structure and Dynamics of Self-Assembled Monolayer of n-Alkanols on a Mica Surface J. Phys. Chem. C,118,6809 (2014)
  • Metya AK, Khan S and Singh JK,Wetting Transition of Ethanol-Water Droplet on Smooth and Textured Surfaces J. Phys. Chem. C 118, 4113 (2014)
  • Khan S and Singh JK, Wetting Transition of Nanodroplets of Water on Textured Surfaces: A Molecular Dynamics Study. Mol. Sim. 40, 458 (2014)
  • Singh JK and Muller-Plathe F, On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics App. Phys. Lett. 104, 021603 (2014)
  • Khan S, Bhandary D and Singh JK, Surface Phase Transition of Multiple Sites Associating Fluids Mol.Phys. 110,1241 (2012)
  • Khan S and Singh JK, Surface Phase Transition of Associating Fluids on Functionalized Surface,J. Phys. Chem. C. 115, 17861 (2011)
  • Dutta RC, Khan S and Singh JK, Wetting transition of Water on Graphite and Boron-Nitride Surfaces: A Molecular Dynamics Study,Fluid Phase Equil. 302,310 (2011)
  • Singh JK, Sarma G and Kwak SK, Thin-thick surface phase-coexistence and boundary tension of the square-well fluid on a weak attractive surface, J. Chem. Phys, 128, 044708 (2008)