Faculty Profile  

Jayant K. Singh
 Associate Professor

B.Tech., Chemical Engineering, IIT Kanpur, 1997.
M.S., Computer Science and Engineering, University at Buffalo, The State University of New York, 2002.
Ph.D., Chemical Engineering, University at Buffalo, The State University of New York, 2004.
Research Scientist, General Motors India Science Laboratory, 2004-2005.

 

Phone: 91-512-259 6141                      Fax:     91-512-259 0104
Email: jayantks[AT]iitk.ac.in
Group Home Page

Research Interests

  • Nanotribology
  • Multi-scale modeling of micro/nano devices
  • Crystallization at nanoscale
  • Selective adsorption and separation
  • Thermophysical behavior of complex fluids, free energy calculations
  • Hydrogen storage and fuel cell development
  • Functional surfaces and wetting transition
  • Phase segregation of granular materials
  • Molecular simulation and software development

 

Brief Overview

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:

  • Molecular behaviour at the interface of associating fluids and their mixtures.

  • Thermophysical properties of confined fluids.

  • Novel materials: adsorption properties and wetting transition.

  • Surface Electrophoresis.

  • Phase segregation and crystallization in granular material.

  • Membrane and catalyst development for methanol based fuel cell.

 

Awards and Honours

  • Alexander von Humboldt Research Fellowship, 2012.

  • Elected as Member, National Academy of Sciences , Allahabad, India, 2011.

  • Amar 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.

 Recent Selected Publications

  • Khan S, Bhandary D and Singh JK, Surface Phase Transition of Multiple Sites Associating Fluids, Mol. Phys., in press(2012).

  • Huang H, Singh JK, Lee JM and Kwak SK, Confining Effect of Carbon Nanotube Configuration on Phase Behavior of Hard-Sphere Fluid, Fluid Phase Equil. 318,19 (2012).

  • Metya AK, Hens A and Singh JK, Molecular dynamics study of vapor-liquid equilibria and transport properties of Sodium and Lithium based on EAM potentials, Fluid Phase Equil. 313,16 (2012) .

  • Khan S and Singh JK, Surface Phase Transition of Associating Fluids on Functionalized Surface, J. Phys. Chem. C, 115, 17861 (2011).

  • Srivastava R, Docherty H, Singh JK and Cummings PT, Phase transitions of water in graphite and mica pores, J. Phys. Chem. C., 115, 12448 (2011).

  • Ghosh A, Patra TK, Rishikant, Singh RK, Singh JK and Bhattacharya S, Surface Electrophoresis of ds-DNA across orthogonal pair of surfaces, App. Phys. Lett. 98,164102 (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 SK, Singh JK, Kwak SK and Deo G, Phase transition and crossover behavior of colloidal fluids under confinement, Chem. Phys. Lett. 494, 184(2010).

  • Huang HC, Chen WW, Singh JK and Kwak SK, Direct Determination of Fluid-Solid Coexistence of Square-Well Fluids Confined in Narrow Cylindrical Hard Pores, J. Chem. Phys. 132, 224504(2010).

  • Khan and Singh JK, Prewetting transitions of one site associating fluids, J. Chem. Phys. 132, 144501 (2010).

  • Singh SK, Saha A, and Singh JK, A Molecular Simulation Study of Vapor-Liquid Critical Properties of a Simple Fluid in Attractive Slit Pores: Crossover from 3D to 2D, J. Phys. Chem. B. 114, 4283(2010)..

  • Cummings PT, Docherty H, Iacovella, CR and Singh JK, Phase Transitions in nanoconfined fluid: The evidence from simulation and theory,(Cover Article) AICHE J.56 (4),(2010).

 

Complete List of Publications
 
 

 

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