Our focus is to predict the structure, stability and dynamics of various fluids and their mixtures. In particular our interest is to apply and develop molecular simulation methodologies for bulk and confined fluids. To understand the phenomena at interfaces (for example, effect of reactive polymer on the interface adhesion of two immiscible polymers, orientation of solute particles at interface of associating fluids, water-air phase behavior under hydrophobic/hydrophilic surfaces etc) of pure and mixtures of fluids, we apply and develop methodologies within the framework of Molecular Dynamics, Monte Carlo Techniques, Dissipative Particle Dynamics and Brownian Dynamics. In this regard we have recently developed methods for estimating virial coefficient, free energy, pressure and interfacial tension. Following problems are currently being looked at in our lab:

  • Self-assembly behavior of nanoparticle-polymeric systems.
  • Selective adsorption and storage of CO2.
  • Anti-ice and responsive surface.
  • Surface Electrophoresis.
  • Removal of heavy metal and organic compounds from aqueous phase.
  • Development of molecular simulation tools.


  • Mr. and Mrs. Gian Singh Bindra Chair (2017-2020)
  • JSPS Invited Fellowship 2017
  • Associate Editor,Chemical Engineering Communication (2016-2017)
  • Class of 1970 Reseach Fellowship (2013-2016)
  • Alexander von Humboldt Research Fellowship, 2012.
  • Elected as Member, National Academy of Sciences , Allahabad, India, 2011.
  • JAmar Dye Chem Award of IIChE, 2010.
  • Indian National Academy of Engineering (INAE) Young Engineer Award, 2009.
  • BOYSCAST Fellowship, 2009.
  • Research Fellow,, NTU, Singapore,2007.
  • REACH Symposium Research Award, 2007.
  • Department of Atomic Energy BRNS Young Scientist Award, 2006.
  • New York State-GSEU Professional Development Award, 2003.

Work Experience

  • Research Scientist, General Motors India Science Laboratory, 2004-2005.

Recent Publications

  • Katiyar P and Singh JK, A coarse-grain molecular dynamics study of oil-water interfaces in the presence of silica nanoparticles and nonionic surfactants , accepted, J. Chem. Phys. (2017)
  • Singh AK and Singh JK, Fabrication of durable superhydrophobic coating on cotton fabrics with photocatalytic activity by fluorine-free chemical modification for dual-functional water purification, New J. Chem. (2017)
  • Singh AK and Singh JK,Fabrication of durable super-repellent surfaces on cotton fabric with liquids of varying surface tension: Low surface energy and high roughness, accepted,App. Surf. Science. 416, 639 ‐ 648 (2017)
  • Srivastava R, Kommu A, Sinha N and Singh JK, Removal of Arsenic Ions using Hexagonal Boron Nitride and Graphene Nanosheets: A Molecular Dynamics Study, accepted, Mol. Sim. (2017)
  • Bhateja A, Sharma I and Singh JK,Segregation physics of a macro-scale granular ratchet, Phys. Rev. Fluid 2, 052301(R)(2017)
  • Kommu A and Singh JK,Separation of ethanol and Water using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics study, J. Phys. Chem. C, 121 (14), 7867 ‐7880 (2017)
  • Bhandary D, Velachi V, Bhandary D, Dias Soeiro Cordeiro MN and Singh JK, Janus Gold Nanoparticles from Nano Droplets of Alkyl Thiolates: A Molecular Dynamics Study, Langmuir 33, 3056 (2017)
  • Maurya M and Singh JK,Capture of SO2 using functionalized bilayer Graphene Nanoribbons, J. Chem. Phys.146, 044704(2017)
  • Biswal N and Singh JK,Interfacial behavior of nonionic Tween 20 surfactant at oil-water interfaces in the presence of different types of nanoparticles. RSC Adv., 6, 113307-113314 (2016)
  • Metya A, Singh JK and Muller-Plathe F,Ice nucleation on nanotextured surfaces: Influence of surface fraction, pillar height and wetting states. Phys. Chem. Chem. Phys.,18, 26796-26806 (2016)
  • Velachi V, Bhandary D, Singh JK and Dias Soeiro Cordeiro MN, Striped gold nanoparticles: New insights from molecular dynamics simulations. J. Phys. Chem. 144, 244710 (2016)
  • Biswal N, Rangera, N and Singh JK,Effect of Different Surfactants on the Interfacial Behavior of n-Hexane-Water System in Presence of Silica NanoparticlesJ. Phys. Chem. B 120, 7265 (2016)
  • Kommu A, Namsani S, Singh JK Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study. RSC Adv. 6, 63190 (2016).
  • Halder P,Maurya M, Jain SK and Singh JK Understanding Adsorption of CO2, N2, CH4 and its Mixture in Functionalized Carbon Nanopipe Array Phys. Chem. Chem. Phys. 18, 14007 (2016).
  • Bhateja A,Sharma and Singh JK Scaling of granular temperature in vibro-fluidized grains Phys. Fluids 28, 043301 (Editor's Pick) (2016)
  • Katiyar P,Patra TK, Sarkar D, Pramik A and Singh JK Understanding adsorption behavior of silica nanoparticles over a cellulose surface in an aqueous medium. Chem. Eng. Sci. 17, 293 (2016)
  • Bhandary D, Benkova Z, Cordeiro MNS and Singh JK Molecular Dynamics Study of Wetting Behavior of Grafted Thermo-responsive PNIPAAm Brushes Soft Matter 12, 3093 (2016)
  • Yang Y, Rahimi M, Singh JK,Bohem M and Muller-Plathe F Adsorption and Condensation of SO2 in Double-walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models J. Phys. Chem. C 120, 7510 (2016)
  • Rahimi M, Singh JK and Muller-Plathe F Adsorption and Separation of Binary Mixtures of SO2, CO2 and N2 by Ordered Carbon Nanotube Arrays: Grand-canonical Monte Carlo Simulations Phys. Chem. Chem. Phys. 18, 4112 (2016)
  • Namsani S and Singh JK, Dewetting dynamics of gold film on graphene: Implications for nanoparticle formation Faraday Discuss. 186, 153 (2016)