Note : PDFs are provided for personal use only, for non-commerical research and education. It should not be retransmitted or redistribution or uploaded to any public server, network, bulletin board, online service without permissions from the publisher and author. You may not make copies for any commercial purpose. Reproduction or storage of materials retrieved from this web site is subject to the Copyright Act.

In Refereed Journals


  1. Mir S, Yadav VK and Singh JK , A Theoretical Study of Structural, Raman Spectra and Electronic Properties of Nanocrystalline Antimony, submitted.
  2. Mishra V, Yadav VK, Singh JK and Gopakumar TG, Electronic Structure of a Semi-conducting Imine-Covalent Organic Framework, submitted.
  3. Singh P, Verma JK and Singh JK, Evaluation of salivary biomarkers for the detection of oral squamous cell carcinoma in an Indian population, submitted.
  4. Prerna, Goswami R, Metya A and Singh JK, Study of Ice Nucleation on Silver Iodide Surface with Defects, submitted.
  5. Yadav VK, Mir S and Singh JK, Theoretical Study of Structural, Electronic and Carrier Mobility of Boron and Phosphorus/Nitrogen Co-doped Graphene, submitted.
  6. Saha P,Yadav V, Gurunarayanan V, Ramapanicker R, Singh JK, Gopakumar T, Revealing the Limits of Intermolecular Interactions: Molecular Rings of Ferrocene Derivatives on Graphite Surface, submitted
  7. Saha P,Yadav V, Gurunarayanan V, Ramapanicker R, Singh JK, Gopakumar T, Molecular Thermal Desorption to Understand the Stability of Polymorphs of Ferrocene Derivatives, submitted
  8. Mishra S, Singh AK and Sngh JK, Ferrous sulfide and carboxyl-functionalized ferroferric oxide incorporated PVDF-based nanocomposite membranes for simultaneous removal of highly toxic heavy-metal ions from industrial ground water, submitted
  9. Sappidi P, Boda A, Ali SK and Singh JK,Adsorption of gadolinium (Gd3+) ions on the di benzo crown ether (DBCE) and di cyclo hexano crown ether (DCHCE) grafted on the polystyrene surface: Insights from all-atom molecular dynamics simulations and experiments, J. Phys. Chem C accepted (2019)
  10. Bhangari RS, Singh AK, Namsani S, Singh JK and Sinha N, Magnetite Coated Boron Nitride Nanosheets for the Removal of Arsenic (V) from Water, ACS Appl. Mater. Interfaces accepted (2019)
  11. Singh AK, Mishra S and Singh JK, Underwater superoleophobic biomaterials based on waste potato peels for simultaneous separation of oil/water mixtures and dye adsorption, accepted Cellulose accepted (2019)
  12. Singh AK and Singh JK,An efficient use of waste PE for hydrophobic surface coating and its application on cotton fibers for oil-water separator, Progress in Organic Coatings 131, 301-310 (2019)
  13. Maurya M and Singh JK, Effect of ionic liquid impregnation in highly water stable MOFs, COFs and carbon-based adsorbents for post-combustion flue gas treatment, accepted Energy & Fuels (2019)
  14. Mir SH,Yadav VK,and Singh JK,Boron–Carbon–Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory, ACS Omega, 4, 3732–3738 (2019)
  15. Metya AK and Singh JK, Ice Adhesion Mechanism on Lubricant-Impregnated Surfaces using Molecular Dynamics Simulations,Mol. Sim.45, 394-402 (2019)
  16. Yadav VK, Mir SH and Singh JK, Density functional theory study of aspirin adsorption on BCN sheets and their hydrogen evolution reaction activity: a comparative study with graphene and hexagonal boron nitride, ChemPhysChem 20,687-694 (2019)
  17. Katiyar P and Singh JK, Evaporation induced self-assembly of different shapes and sizes of nanoparticles: A molecular dynamics study, J. Chem. Phys. 150, 044708 (2019)
  18. Ghosh S and Singh JK, Hydrogen Adsorption in Pyridine Bridged Porphyrin-Covalent Organic Framework,lInt. J. of Hydrog. Energy 44, 1782-1796 (2019)


  1. Sappidi P, Mir SH and Singh JK,Effect of Polystyrene Length for the Extraction of Gd3+ and UO22+ ions Using Dicyclohexano Crown Ether (DCH18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study, J. Mol. Liq. 271, 166-174 (2018)
  2. Metya AK and Singh JK, Ice Nucleation on a Graphite Surface in Presence of Nanoparticles, J. Phys. Chem. C. 122, 19056-19066 (2018)
  3. Peng X, Jain S and Singh JK, Formation Patterns of Water Clusters in CMK-3 and CMK-5 Mesoporous Carbons: A Computational Recognition Study,Phys. Chem. Chem. Phys. 20, 17093-17104(2018)
  4. Shevkunov S and Singh JK, Free Energy of Water Heterogeneous Nucleation in the Field of Nanoscopic Defects on Basal Face of β-AgI Crystal, J. Mol. Liq.264,150-164(2018)
  5. Maurya M and Singh JK, Treatment of Flue Gas Using Graphene Sponge: A Simulation Study, J. Phys. Chem. C. 122,14654-14664(2018)
  6. Katiyar P and Singh JK, The effect of ionization of silica nanoparticles on the adsorption of nonionic surfactants at oil–water interface: An atomistic molecular dynamic study,Mol. Phy. 116,2022-2031(2018)
  7. Majumdar S, Maurya M and Singh JK,Adsorptive separation of CO2 from multicomponent mixtures of flue gas in carbon nanotube arrays : A grand canonical Monte Carlo study, Energy & Fuels, 32, 6090-6097 (2018)
  8. Metya AK and Singh JK, Nucleation of Aqueous Salt Solutions on Solid Surfaces, J. Phys. Chem. C, 122, 8277–8287 (2018)Download
  9. Namsani S and Singh JK, Enhancement of thermal energy transport across the gold-graphene interface using nanoscale defects: A molecular dynamics study, J. Phys. Chem. C, 122, 2113-2121(2018)Download
  10. Sappidi P, Namsani S, Ali S and Singh JK,Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) With Octanol and Nitrobenzene: A Molecular Dynamics Study J. Phys. Chem. B, 122,1334-1344(2018)Download


  1. Kommu A, Velachi V, Cordeiro MNS and Singh JK, Removal of Pb(II) Ion using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study, J. Phys. Chem. A 121, 9320 (2017)Download
  2. Namsani S,Auluck S and Singh JK, Temperature dependent thermal conductivity of a thermoelectric material β-Cu2Se: implications on phonon thermal transport, App. Phys. Letts. 111,163903 (2017)Download
  3. Singh AK, Ketan K and Singh JK, Simple and green fabrication of recyclable magnetic highly hydrophobic/superoleophilic sorbents derived from waste orange peels for removal of oil and organic solvents from water surface, J. Environ. Chem. Eng. 5, 5250-5259 (2017) Download
  4. Sinha N and Singh JK, Effect of Nanoparticles on the Vapour-Liquid Surface Tension of Water: A Molecular Dynamics Study, J. Mol. Liq. 246, 244-250 (2017)Download
  5. Katiyar P and Singh JK,A coarse-grain molecular dynamics study of oil-water interfaces in the presence of silica nanoparticles and nonionic surfactants, J. Chem. Phys., 146, 204702 (2017) Download
  6. Peng X, Jain S and Singh JK, Separation of N2/CH4/CO2/SO2 gases in diordered carbons obtained using Hybrid Reverse Monte Carlo simulations, J. Phys. Chem. C, 121, 13457-13473 (2017) Download
  7. Namsani S, Auluck S, Bhaskar G and Singh JK, An Interaction Potential to Study the Thermal Structure Evolution of a Thermoelectric Material: β-Cu2Se J. Comp. Chem., 38, 2161-2170 (2017)Download
  8. 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)Download
  9. 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)Download
  10. 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)
  11. Bhateja A, Sharma I and Singh JK,Segregation physics of a macro-scale granular ratchet, Phys. Rev. Fluid 2, 052301(R)(2017)
  12. 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) Download
  13. 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)Download
  14. Maurya M and Singh JK,Capture of SO2 using functionalized bilayer Graphene Nanoribbons, J. Chem. Phys.146, 044704(2017)Download


  1. 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) Download
  2. Singh AK and Singh JK,Fabrication of zirconia based durable Superhydrophobic−Superoleophilic fabrics using non fluorinated materials for oil-water separation and water purification. RSC Adv., 6, 103632-103640 (2016) Download
  3. 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) Download
  4. Velachi V, Bhandary D, Singh JK and Dias Soeiro Cordeiro MN, Striped gold nanoparticles: New insights from molecular dynamics simulations. J. Chem. Phys. 144, 244710 (2016) Download
  5. 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) Download
  6. Kommu A, Namsani S, Singh JK Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study. RSC Adv. 6, 63190 (2016) Download
  7. 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) Download
  8. Bhateja A,Sharma and Singh JK Scaling of granular temperature in vibro-fluidized grains Phys. Fluids 28, 043301 (Editor's Pick) (2016) Download
  9. 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) Download
  10. 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) Download
  11. 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) Download
  12. 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) Download
  13. Namsani S and Singh JK, Dewetting dynamics of gold film on graphene: Implications for nanoparticle formation Faraday Discuss. 186, 153 (2016) Download


  1. Bose A, Metya AK and Singh JK, Surface Effect on Electromelting Behavior of Nanoconfined Water Phys. Chem. Chem. Phys. 17, 23147 (2015) Download
  2. Rahimi M, Babu, D, Singh JK, Yang Y,Schneider JJ and Muller-Plate F, Double-Walled Carbon Nanotube Array for CO2 and SO2 Adsorption J . Chem. Phys. 143, 124701 (2015) Download
  3. Anitha K, Namsani S and Singh JK Removal of Heavy Metal Ions using Functionalized Single-Walled Carbon Nanotube: A Molecular Dynamics Study. J . Phys. Chem. A. 119, 8349 (2015) Download
  4. Singh JK, Guest Editorial Mol. Sim, 41, 361 (2015) Download
  5. Rahimi M, Singh JK and Muller-Plate F, CO2 Adsorption on Charged Carbon Nanotube Arrays: A Possible Functional Material for Electric Swing Adsorption. J. Phys. Chem. C, 119, 15232 (2015) Download
  6. Sadanandam N, Nisanth NN and Singh JK, Interaction Potential Models for Bulk ZnS, ZnS Nanoparticle, and ZnS Nanoparticle-PMMA From First-Principles J. Comput. Chem., 36, 1176 (2015) Download
  7. Velachi V, Bhandary D, Singh JK and Dias Soeiro Cordeiro MN, Structure of Mixed Self-Assembled Monolayers on Gold Nanoparticles at Three Different Arrangements J. Phys. Chem. C, 119, 3199 (2015) Download
  8. Sharma A, Sadanandam N and Singh JK, Molecular Simulation of Shale Gas Adsorption and Diffusion in Inorganic Nanopore Mol. Sim. 41, 414 (2015) Download
  9. Patra TK, Katiyar P and Singh JK, Substrate Directed Self-Assembly of Anisotropic Nanoparticles(Invited) Chem. Eng. Sci.121, 16 (2015) Download


  1. Ramarez R,Singh JK, Muller-Plate F and Bohm, M, Ice and water droplets on graphite: a comparison of quantum and classical simulations J. Chem. Phys. 141, 204701 (2014) (Featured and Cover article) Download
  2. Das CK and Singh JK, Oscillatory melting temperature of Stockmayer fluid in slit pores J. Phys. Chem. C. 118, 20848 (2014) Download
  3. Sahu P, Ali SM and Singh JK, Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface J. Mol. Mod., 20:2413 (2014) Download
  4. Kumar U, Metya AK, Ramakrishnan N and Singh JK, A Study of Transport Properties and Stress Analysis using Atomistic and Macro Simulations for Lithium Ion Batteries J. Electrochem. Soc., 161, 9 (2014) Download
  5. Bhandary D, Srivastava K, Srivastava R and Singh JK, Effects of Electric Field on the Vapor-Liquid Equilibria of Nanoconfined Methanol and Ethanol (Invited) J. Chem. Eng. Data, 59, 3090 (2014) Download
  6. Patra TK and Singh JK, Localization and Stretching of Polymer Chains at the Junction of two Surfaces J. Chem. Phys. 140, 204909 (2014) Download
  7. Das CK and Singh JK, Melting transition of Lennard-Jones Fluid in Cylindrical Pores J. Chem. Phys. 140, 204703 (2014) Download
  8. 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) Download
  9. 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) Download
  10. Khan S and Singh JK, Wetting Transition of Nanodroplets of Water on Textured Surfaces: A Molecular Dynamics Study. Mol. Sim. 40, 458 (2014) Download
  11. 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) Download
  12. Patra TK and Singh JK, Polymer directed aggregation and dispersion of anisotropic nanoparticles Soft Matter,10, 1823 (2014) Download


  1. Das CK and Singh JK, Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid. J. Chem. Phys. 139, 174706 (2013) Download
  2. A Bhateja, I Sharma, JK Singh, Axial segregation of horizontally vibrated binary granular mixtures in an offset-Christmas tree channel AIP Conference Proceedings, 105, 1542 (2013) Download
  3. 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) Download
  4. Patra TK and Singh JK, Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. Agglomeration J. Chem. Phys. 138, 144901 (2013) Download
  5. Das CK and Singh JK, On the melting transition of Lennard-Jones solids in slit pores. Thereotical Chemistry Accounts 132, 1351 (2013) Download
  6. 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) Download
  7. Singh SK and Singh JK, A comparative study of critical temperature estimation of atomic fluid and chain molecules using fourth-order Binder cumulant and simplified scaling laws Mol. Sim. 39,154 (2013) Download


  1. Patra TK, Hens A and Singh JK, Vapor-liquid phase coexistence and transport properties of two-dimensional oligomers J. Chem. Phys. 137, 084701 (2012) Download
  2. 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) Download
  3. Boda A, De S, Ali M, Tulishetti S, Khan S and Singh JK, From Microhydration to Bulk Hydration of Sr2+ Metal Ion: DFT, MP2 and Molecular Dynamics Study J. Mol. Liq., 172,110 (2012) Download
  4. Khan S, Bhandary D and Singh JK, Surface Phase Transition of Multiple Sites Associating Fluids Mol.Phys., 110,1241 (2012) Download
  5. 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) Download
  6. Singh SP, Singh JK and Sharma A, Adsorption of gas-like molecules to self-aligned square-well fluid channels under confinement of chemically patterned substrates, Appl. Nanosci. (2012) Download
  7. 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) Download


  1. Khan S and Singh JK, Surface Phase Transition of Associating Fluids on Functionalized Surface, J. Phys. Chem. C. 115, 17861 (2011) Download
  2. 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) Download
  3. Singh SP, Singh JK and Sharma A, Investigating bridge-like structures in a square-well binary mixture using NVT Monte-Carlo simulation, Int. J. Nanoscience 10, 329 (2011) Download
  4. 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) Download
  5. 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) Download
  6. Singh SK, Khan S, Jana S and Singh JK, Vapour-liquid phase equilibria of square-well fluids in patterned slit pores, Mol. Sim. 37, 350 (2011) Download
  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) Download


  1. 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) Download
  2. 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) Download
  3. Khan S and Singh JK, Prewetting transitions of one site associating fluids. J. Chem. Phys. 132, 144501 (2010) Download
  4. 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) Download
  5. 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) Downlod


  1. Saha AK, Singh SP, Singh JK and Kwak SK, Quasi-2D and prewetting transitions of square-well fluids on a square-well substrate. Mol. Phys. 107, 2189 (2009). Download
  2. Naresh DJ and Singh JK, Virial coefficients of hard-core Yukawa fluids. Fluid Phase Equil., 285, 36 (2009). Download
  3. 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). Download
  4. Huang HC, Kwak SK, and Singh JK, Characterization of Fluid-Solid Phase Transition of Hard Sphere Fluids in Cylindrical Pore via Molecular Dynamics Simulation. J. Chem. Phys., 130, 16451 (2009). Download
  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) Download
  6. Singh JK, Surface tension and vapor-liquid phase coexistence of variable range hard-core attractive Yukawa fluids, Mol. Sim. (Special Issue on Frontiers of Molecular Simulation), 35, 880 (2009) Download
  7. Naresh DJ and Singh JK, Virial coefficients and inversion curve of simple and associating fluids. Fluid Phase Equil. 279, 47 (2009). Download
  8. 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) Download


  1. Gazali P, Kwak SK and Singh JK, Interface mixing behaviour of Lennard-Jones FCC(100) thin film, Mol. Phys., 106,2417 (2008) Download
  2. Kumar AN and Singh JK, The effects of interaction range, porosity and molecular association on the phase equilibrium of a fluid confined in a disordered porous media. Mol. Phys., 106, 2277 (2008). Download
  3. Kwak SK, Cahyana Y and Singh JK, Characterization of mono- and divacancy in fcc and hcp hard-sphere crystals. J. Chem. Phys., 128, 134514 (2008). Download
  4. Sachdeva S, Ram RP, Singh JK, and Kumar A, Synthesis of Anion Exchange Polystyrene Membranes for the Electrolysis of Sodium Chloride. AICHE J, 54, 940 (2008) Download
  5. 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) Download


  1. Benjamin KM, Singh JK, Schultz AJ and Kofke DA, Higher-Order Virial Coefficients of Water Models. J Phys. Chem. B, 111, 11463 (2007) Download
  2. Singh SK, Singh JK and Deo G, Effect of surface characteristics and pore size of nano confinements on the thermophysical properties of natural gas components. Int. J. Chem. Sci., 5, 1745 (2007). Download
  3. Kwak SK, Singh JK, Adhikari J, Molecular Simulation Study of Vapor-Liquid Equilibrium of Morse Fluids. CPPM, 2 (3), Article 8, (2007). Download
  4. Singh JK, Adhikari J and Kwak SK, Interfacial properties of Morse fluids. Mol. Phys., 105, 981 (2007). Download
  5. Singh JK and Kwak SK, Surface tension and vapor liquid phase coexistence of confined square-well fluid. J. Chem. Phys., 126, 024702 (2007). Download


  1. Singh JK, Adhikari J and Kwak SK, Vapor-liquid phase coexistence curves for Morse fluids. Fluid. Phase Equil., 248, 1-6 (2006). Download
  2. Singh JK and Errington JR, Calculation of phase coexistences properties and surface tension of n-alkanes using Grand-Canonical Transition Matrix Monte Carlo Simulation and Finite Size scaling. J. Phys. Chem. B, 110, 1369 (2006). Download


  1. Singh JK and Kofke DA, Molecular simulation study of the effect of pressure on the vapor-liquid interface of the square-well fluid. Langmuir, 21, 4218 (2005). Download
  2. Singh JK and Kofke DA, Molecular simulation study of effect of molecular association on interfacial Properties. J. Chem. Phys., 121, 9574 (2004). Download
  3. Singh JK and Kofke DA, Molecular simulation study of the vapor-liquid interfacial behavior of a dimer-forming associating fluid. Molecular Simulation, 30, 343 (2004). Download
  4. Singh JK and Kofke DA, Mayer sampling: calculation of cluster integrals using free-energy perturbation methods. Physical Review Letters, 92, 220601 (2004). Download
  5. Singh JK, Kofke DA and Errington JR, Surface tension and vapor-liquid phase coexistence of the square-well fluid. J. Chem. Phys., 119, 3405 (2003). Download
  6. Lu N, Singh JK, and Kofke DA, Appropriate methods to combine forward and reverse free-energy perturbation averages. J. Chem. Phys., 118, 2977 (2003). Download
  7. Singh J and Sharma A, Self organization in unstable thin liquid films: Dynamics and patterns in system displaying a secondary minimum, J. Adhesion Sci. Tech., 14, 145 (2000). Download