navbar" data-offset="60">


Phase Transition of nanoconfined fluid-solid

Phase transitions of nanoconfined fluids play a critical role in various operations such as nanotribology, catalysis, adhesion and selectivity-driven adsorption. Hence, understanding the physics of confined fluids is of immense importance. Though experimental techniques have improved drastically over the last couple of decades, it can still be difficult to explain phenomena seen in geometrical confinements at the nanoscale. Molecular modeling and simulation, with increasing computing power and resources, further aided by the development of smart computational algorithms, has been extremely useful to overcome these issues; the clarification of ambiguity observed in experiment, the provision of precise explanation, and the discovery of novel phenomena at the nanoscale are just a few of the benefits of the simulation approach. In this context, we are interested in the development of novel molecular simulation methods to predict the phase diagram of confined fluids, and understand the transport phenomena of fluids in such geometry. Particularly, we are interested in capillary condensation analysisd solid-liquid phase transition, and rheological properties of fluids under nanoconfinement.


  1. Das CK and Singh JK, "Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid". J. Chem. Phys. 139, 174706(2013)
  2. Das CK and Singh JK, "On the melting transition of Lennard-Jones solids in slit pores". Thereotical Chemistry Accounts 132,1351,(2013)
  3. Srivastava R,Singh JK and Cummings PT, "Effect of Electric Field on Water Confined in Graphite and Mica Pores". J. Phys. Chem. C 116,17594 (2012)
  4. Cummings PT, Docherty H, Iacovella, CR and Singh JK, "Phase Transitions in nanoconfined fluid: The evidence from simulation and theory (PERSPECTIVE ARTICLE)". AICHE J.56 (4),(2010)
  5. 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)
  6. Singh SK, Singh JK, Kwak SK and Deo G, "Phase transition and crossover behavior of colloidal fluids under confinement". Chem. Phys. Lett. 494, 182 (2010)
  7. 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)
  8. Singh JK and Kwak SK, "Surface tension and vapor liquid phase coexistence of confined square-well fluid". J. Chem. Phys., 126, 024702 (2007)

Gas (CO2, CH4) storage and separation using porous material

Our interest is to understand the storage and separation of CO2 in porous media (MOF, Carbon based porous material). In addition, we are looking thermodynamics and transport properties of the shale gases.


  1. Rahimi M, Singh JK*, Babu DJ, Schneider JJ and Muller-Plathe F, "Understanding carbon dioxide adsorption in carbon nanotube arrays: Molecular simulation and adsorption measurements". J. Phys. Chem. C, 117, 13492−13501 (2013)
  2. 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)
  3. Singh SK and Singh JK, "Effect of pore morphology on vapor-liquid phase transition and crossover behavior of critical properties from 3D to 2D". Fluid Phase Equil. 300,182 (2011)
  4. Jana S, Singh JK and Kwak SK, "Vapor-liquid critical and interfacial properties of square-well fluids in slit pores". J. Chem. Phys.,130,214707 (2009).
  5. Singh SK, Sinha A, Deo G, and Singh JK, "Vapor-liquid phase coexistence, critical properties and surface tension of confined alkanes". J. Phys. Chem. C, 113,7170(2009)

Self-assembly of nanoparticle for novel applications

The surface coating of interfaces is of practical interest to technological important areas such as sensors and coating. Wide range of properties such as mechanical, electrical, optical, wear-resistant and corrosion-resistant can be achieved by coating. Traditionally chemical treatments are performed to modify the surfaces. However, physical treatment such as adsorption of nanoparticles on a surface is very demanding as it provides more control of properties and reusability of materials. The chemical and physical nature of a surface can be modified by layer(s) of adsorbents. However, to control the process of adsorption of nanoparticles on surface, the mechanism of the process should be clear. The aim of this proposal is to understand the mechanism of adsorption of nanoparticles on a polymeric surface, role of charges in the adsorption/desorption mechanism. Further, we are interested in the mechanical, thermal, optical and electrical properties of nanoparticle-polymer system. In this area, we use QM-MD, coarse-grained simulation, DLVO theory and experiments.


  1. Patra TK and Singh JK, "Polymer directed aggregation and dispersion of anisotropic nanoparticles". Soft Matter,10, 1823 (2014)
  2. Patra TK and Singh JK, "Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. Agglomeration". J. Chem. Phys. 138, 144901 (2013)
  3. Sharma AK, Khare P, Singh JK and Verma N, "Preparation of novel carbon microfiber/carbon nanofiber-dispersed polyvinyl alcohol-based nanocomposite material for lithium-ion electrolyte battery separator". Mat. Sci. Eng. C 33, 1704(2013)
  4. Patra TK, Hens A and Singh JK, "Vapor-liquid phase coexistence and transport properties of two-dimensional oligomers". J. Chem. Phys. 137, 084701(2012)
  5. 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)

Segregation of Granular Particles

In this project, we are interested to understand the segregation mechanism of granular particles in variety of geometries using DEM simulations


  1. A Bhateja, I Sharma,Singh JK, "Axial segregation of horizontally vibrated binary granular mixtures in an offset-Christmas tree channel". AIP Conference Proceedings, 105, 1542(2013)
  2. Bhateja A, Singh JK, and Sharma I, "Axial segregation in horizontally vibrated granular materials: A numerical study". Advances in Geomechanics, Korean Journal of Civil Engineering. 13, 289(2009)

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.


  1. 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)
  2. 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)
  3. Khan S and Singh JK, "Wetting Transition of Nanodroplets of Water on Textured Surfaces: A Molecular Dynamics Study". Mol. Sim. 40, 458 (2014)
  4. 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)
  5. Khan S, Bhandary D and Singh JK, "Surface Phase Transition of Multiple Sites Associating Fluids". Mol.Phys. 110,1241 (2012)
  6. Khan S and Singh JK, "Surface Phase Transition of Associating Fluids on Functionalized Surface". J. Phys. Chem. C. 115, 17861 (2011)
  7. 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)
  8. 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)
designed by: Yogi