My group is at the forefront of the development of porous materials, devices, and computational tools, ranging from fundamental insight to a burning question to disruptive technologies. We develop and use molecular simulation methods, theory, and experiments in this endeavor. Most of our current focus is on finding suitable materials for CO2 capture and conversion and membrane development for electrolyzers.

The following problems are currently being looked at in our lab:

  • • Novel Adsorbent development for CO2 capture and conversion
  • • Alternative refrigerant fluids
  • • Electrolyzer
  • • Nucleation
  • • Device/Sensor Development (Soil Sensor and Oral Cancer early detection tool)
  • • Development of molecular simulation tools


  • NASI- Reliance Industries Platinum Jubilee Award 2022
  • Deepak Group's Padma Bhushan Prof. L K Doraiswamy Chemcon Distinguished Speaker Award 2022
  • Fellow of Indian National Academy of Engineering 2022
  • Herdillia Award, IIChE 2021
  • Fellow of National Academy of Science, India 2021
  • SERB - Science and Technology Award for Research (SERB-STAR) 2020
  • 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

  • M. Bhendale, A. Srivastava, J.K. Singh, Insights into the Phase Diagram of Pluronic L64 Using Coarse-Grained Molecular Dynamics Simulations,
    J. Phys. Chem. B., Vol 126, 4731. (2022)
  • S.H. Mir, V.K. Yadav, J.K. Singh, Efficient CO2 capture and activation on Novel Two-Dimensional Transition Metal Borides, ACS Applied Materials & Interfaces, Vol 14, 29703. (2022)
  • V. Parey, B.M. Abraham, S.H. Mir, J.K. Singh, High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation, ACS Applied Materials & Interfaces, Vol 13, 29703. (2022)
  • A. Goswami, I.S. Dalal, J.K. Singh, Universal Nucleation Behavior of Sheared Systems, Physical Review Letters, Vol 126, 195702. (2021)
  • S. Ghosh, J.K. Singh, Hydrogen adsorption in pyridine bridged porphyrin-covalent organic framework, International Journal of Hydrogen Energy , Vol 44 (3), 1782. (2019)
  • 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)