Publications

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Books

  1. Singh JK and Verma N, "Aqueous Phase Adsorption: Theory, Simulations and Experiments". CRC Press, ISBN 978-1138575219 (2019)

Book Chapters

  1. Singh JK, "Chemical Modeling of Fluids near Surfaces in Chemical Modeling". vol. 8, 72-104, 2017, Royal Society of Chemistry
  2. Patra TK, Khan S, Srivastava R and Singh, "Understanding wetting transitions using molecular simulatons in Nanoscale and Microscale Phenomena ". Springer, 2015 (ISBN: 978-81-322-2289-7)
  3. Khan S and Singh JK, "Molecular simulation of wetting transitions on novel materials in Molecular Modeling for the Design of Novel Chemicals and Materials". Edited by B. Rai, CRC Press, (2012)(ISBN: 978-1439840788)
  4. Singh SK and Singh JK, "Molecular modeling of capillary condensation in porous materials in Molecular Modeling for the Design of Novel Chemicals and Materials". Edited by B. Rai, CRC Press,(2012)(ISBN: 978-1439840788)
  5. Kwak SK and Singh JK, "Solid-liquid phase transition under confinement in Molecular Modeling for the Design of Novel Chemicals and Materials". Edited by B. Rai, CRC Press,(2012)(ISBN: 978-1439840788)
  6. Singh JK, Docherty H and Cummings PT, "Phase transition under confinement in Computational Nanoscience". Edited by E. Bichoutskaia, Royal Society of Chemistry(RSC), (2011)(ISBN: 978-1849731331)
  7. Singh JK, "Molecular Modeling and Simulation: Can it help in the development of micro and nano devices in Microfluidics and Microfabrication". Edited by S. Chakroborty, Springer (USA), 1st Ed, (2009) (ISBN: 978-1441915429)

Patents

  1. Verma N, Singh JK and Sharma AK, "Polymeric nanocomposites and methods for their preparation and use". US Patent: US Patent 20, 150,267,011,2015
  2. Sharma AK, Singh JK and Verma N, "Preparation of activated carbon fibers/carbon nanofibers dispersed PVA nanocomposite material for lithium ion electrolyte battery separator". Indian patent No.:- IN-839267-01-IN-REG, 2012
  3. Singh JK, Srivastava P, Sahu CS, Srivastava A, Chand T and Kumar V, "Hand-held device for measuring the nutrients of soil". (Indian Patent Submitted)

Refereed Journals

    2022

  1. Parey, V, Abraham, B, Jyothirmai, and Singh JK Mechanistic Insights for Electrochemical Reduction of CO2 into Hydrocarbon Fuels over O-Terminated MXenes submitted
  2. Abraham M and Singh JK Tuning the structural properties and chemical activities of graphene and hexagonal boron nitride for efficient adsorption of steroidal pollutants submitted
  3. Ghosh B, Roy S and Singh JK The Mode of Therapeutic Action of 2-deoxy D-glucose: Anti- Viral or Glycolysis Blocker? submitted

    4. 2021

  4. Goswami A and Singh JK Homogeneous Nucleation of Sheared Liquids: Advances and Insights from Simulations and Theory accepted
  5. Tiwari S , Abraham BM and Singh JK Insight into the mechanism of nanoparticle induced suppression of interfacial tension accepted
  6. Halder P, Prerna and Singh JK Building Unit Extraction Package for Metal-Organic Framework accepted
  7. Parey V, Abraham BM, Mir S and Singh JK High-throughput screening of atomic defects in MXenes for CO2 capture, activation and dissociation accepted
  8. Kumawat A, Namsani S,Pramanik D and Singh JK Integrated docking and enhanced sampling based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors J. Biomolecular Struct. Dynam. accepted
  9. Dutta P, Pramanik D, and Singh JK On the phase behaviour of pure PSPC and PEGylated multi-component lipid and their interaction with Paclitaxel: An all-atom MD study Langmuir accepted
  10. Goswami A and Singh JK A Hybrid Topological and Shape-Matching Approach for Structure Analysis J. Chem. Phys. accepted
  11. Maurya M,Metya AK, Singh JK and Saito S "Theoretical study of the structure, dynamics, and dielectric properties of water droplet on the surface of graphene" J. Chem. Phys. accepted
  12. Goswami A,Dalal IS and Singh JK " Universal nucleation behavior of sheared systems " Phys. Rev. Lett. accepted
  13. Namsani S, Pramanik D, Khan MA, Roy S and Singh JK "Potential drug candidates for SARS-CoV-2 using computational screening and enhanced sampling methods".Journal of Biomolecular Structure and Dynamics, 1-16.

    14. 2020

  14. Halder P and Singh JK "High Throughput Screening of Metal-Organic Frameworks for Ethane-Ethylene Separation Using Machine Learning Technique". Energy Fuels 34, 11, 14591–14597 (2020) Download
  15. Mishra V, Mir S, Singh JK and Gopakumar TG "Rationally Designed Semi-Conducting 2D Surface Confined Metal Organic Network". ACS Appl. Mater. Interfaces accepted
  16. Goswami A, Dalal IS and Singh JK "Seeding Method for Ice Nucleation under Shear". J. Chem. Phys accepted
  17. Yadav VK, Mir S, Mishra V, Gopakumar TG and Singh JK, "A Simple Molecular Design for Tunable Two-Dimensional Imine Covalent Organic Frameworks for Optoelectronic Applications". Phys. Chem. Chem. Phys.accepted
  18. Maurya M and Singh JK, "Selective Separation of CO2 from Flue Gas using Carbon and Boron Nitride Nanotubes as a Membrane". Energy & Fuels accepted
  19. Mir S, Yadav VK and Singh JK, "Recent advances in the carrier mobility of two-dimensional materials: a theoretical perspective". ACS Omega accepted
  20. Singh P, Verma JK and Singh JK, "Evaluation of salivary biomarkers for the detection of oral squamous cell carcinoma in an Indian population". Nature Scentific Report accepted
  21. Yadav VK, Mir S and Singh JK, "Electronic properties and superior CO2 capture selectivity of metal nitride (XN) and phosphide (XP) (X = Al, Ga and In) sheets". App. Surf. Sci. accepted
  22. Bhangari RS, Yadav VK, Singh JK and Sinha N, Fe3O4-Functionalized Boron Nitride Nanosheets as Novel Adsorbents for Removal of Arsenic(III) from Contaminated Water . ACS Omega accepted
  23. Goswami A and Singh JK, "Exploring the Anomalous Phase Behavior of High-Pressure Ices in Diamond Confinement". J. Phys. Chem. C., 124, 5460-5468, (2020) Download
  24. Goswami R, Goswami A and Singh JK, "d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations". J. Chem. Inf. Model accepted
  25. Kommu A and Singh JK, "A review on graphene-based materials for removal of toxic pollutants from wastewater". Soft Materials, 8, 297-322 (2020) Download
  26. Goswami A and Singh JK, "A General Topological Network Criterion for Exploring the Structure of Icy Nanoribbons and Monolayers". Phys. Chem. Chem. Phys., 22, 3800-3808, (2020) Cover Article Download
  27. Mir S, Yadav VK and Singh JK, "Unraveling the stacking effect and stability in nanocrystalline antimony through DFT". J. Phys. Chem. Solid,136,109156 (2020) Download
  28. Mishra S, Singh AK and Singh 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". J. Membr. Sci, 593, 117422, (2020)Download
  29. 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". J. Phys. Chem. Lett., 11, 1, 297-302, (2020)Download

    30. 2019

  30. Mishra V, Yadav VK, Singh JK and Gopakumar TG, "Electronic Structure of a Semi-conducting Imine-Covalent Organic Framework". Chem. Asian J., 14, 4645-4650, (2019) Download
  31. Sappidi P and Singh JK, "A Molecular Dynamics Study on the Adsorption of UO22+ from an Aqueous Phase: Effect of Grafting Dibenzo Crown Ether and Dicyclohexano Crown Ether on the Polystyrene surface". J. Chem. Eng. Data 2019 Download
  32. X Peng, JM Vicent-Luna, SK Jain, Q Jin and JK Singh, "Computational Study of the Effect of Functional Groups on Water Adsorption in Mesoporous Carbons: Implications for Gas Adsorption". ACS Appl. Nano Materials, 2, 11, 7103-7113, (2019) Download
  33. Prerna, Goswami R, Metya A and Singh JK, "Study of Ice Nucleation on Silver Iodide Surface with Defects". Molecular Physics, 117, 23-24, 3651-3663, (2019) Download
  34. Saha P,Yadav V, Gurunarayanan V, Ramapanicker R, Singh JK, Gopakumar T "Understanding the Adsorption Energetics of Growth Polymorphs of Ferrocene Derivatives: Microscopic Thermal Desorption Analysis". J. Phys. Chem. C, 123, 30, 18488-18494 (2019)Download
  35. Yadav VK, Mir S and Singh JK, "A Computational study of Structural, Electronic and Carrier Mobility of Boron and Phosphorus/Nitrogen Co-doped Graphene". Physica B: Condensed Matter, 571, 291-295, (2019) Download
  36. 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, 123, 12276-12285, (2019) Download
  37. 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, 11, 21, 19017-19028, (2019) Download
  38. 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". Cellulose, 26, 5497-5511, (2019) Download
  39. 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) Download
  40. 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". Energy & Fuels, 33, 3421-3428, (2019) Download
  41. 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) Download
  42. Metya AK and Singh JK, "Ice Adhesion Mechanism on Lubricant-Impregnated Surfaces using Molecular Dynamics Simulations". Mol. Sim. 45, 394-402, (2019) Download
  43. 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) Download
  44. 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) Download
  45. Ghosh S and Singh JK, "Hydrogen Adsorption in Pyridine Bridged Porphyrin-Covalent Organic Framework". Int. J. of Hydrog. Energy 44, 1782-1796, (2019) Download

    46. 2018

  46. 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) Download
  47. Metya AK and Singh JK, "Ice Nucleation on a Graphite Surface in Presence of Nanoparticles". J. Phys. Chem. C. 122, 19056-19066, (2018) Download
  48. 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) Download
  49. Shevkunov S and Singh JK, "Bicanonical ensemble Monte Carlo simulation of water condensation in the field of crystal lattice defects". J. Mol. Liq. 264, 150-164, (2018) Download
  50. Maurya M and Singh JK, "Treatment of Flue Gas Using Graphene Sponge: A Simulation Study". J. Phys. Chem. C. 122, 14654-14664, (2018) Download
  51. 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) Download
  52. 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) Download
  53. Metya AK and Singh JK, "Nucleation of Aqueous Salt Solutions on Solid Surfaces". J. Phys. Chem. C, 122, 8277–8287, (2018) Download
  54. 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
  55. 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

    56. 2017

  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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". App. Surf. Science. 416, 639–648 (2017) Download
  65. Srivastava R, Kommu A, Sinha N and Singh JK, "Removal of Arsenic Ions using Hexagonal Boron Nitride and Graphene Nanosheets: A Molecular Dynamics Study". Mol. Sim. (2017) Download
  66. Bhateja A, Sharma I and Singh JK, "Segregation physics of a macro-scale granular ratchet". Phys. Rev. Fluid 2, 052301(R)(2017) Download
  67. 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
  68. 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
  69. Maurya M and Singh JK, "Capture of SO2 using functionalized bilayer Graphene Nanoribbons". J. Chem. Phys.146, 044704(2017) Download

    70. 2016

  70. 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
  71. 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
  72. 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
  73. 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
  74. Biswal N, Rangera, N and Singh JK, "Effect of Different Surfactants on the Interfacial Behavior of n-Hexane-Water System in Presence of Silica Nanoparticles". J. Phys. Chem. B 120, 7265 (2016) Download
  75. 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
  76. 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
  77. Bhateja A,Sharma and Singh JK, "Scaling of granular temperature in vibro-fluidized grains". Phys. Fluids 28, 043301 (Editor's Pick) (2016) Download
  78. 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
  79. 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
  80. 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
  81. 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
  82. Namsani S and Singh JK, "Dewetting dynamics of gold film on graphene: Implications for nanoparticle formation". Faraday Discuss. 186, 153 (2016) Download

    83. 2015

  83. Bose A, Metya AK and Singh JK, "Surface Effect on Electromelting Behavior of Nanoconfined Water". Phys. Chem. Chem. Phys. 17, 23147 (2015) Download
  84. 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
  85. 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
  86. Singh JK, "Guest Editorial". Mol. Sim, 41, 361 (2015) Download
  87. 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
  88. 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
  89. 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
  90. Sharma A, Sadanandam N and Singh JK, "Molecular Simulation of Shale Gas Adsorption and Diffusion in Inorganic Nanopore". Mol. Sim. 41, 414 (2015) Download
  91. Patra TK, Katiyar P and Singh JK, "Substrate Directed Self-Assembly of Anisotropic Nanoparticles". Chem. Eng. Sci.121, 16 (2015) Download

    92. 2014

  92. 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
  93. Das CK and Singh JK, "Oscillatory melting temperature of Stockmayer fluid in slit pores". J. Phys. Chem. C. 118, 20848 (2014) Download
  94. 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
  95. 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
  96. 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
  97. Patra TK and Singh JK, "Localization and Stretching of Polymer Chains at the Junction of two Surfaces". J. Chem. Phys. 140, 204909 (2014) Download
  98. Das CK and Singh JK, "Melting transition of Lennard-Jones Fluid in Cylindrical Pores". J. Chem. Phys. 140, 204703 (2014) Download
  99. 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
  100. 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
  101. Khan S and Singh JK, "Wetting Transition of Nanodroplets of Water on Textured Surfaces: A Molecular Dynamics Study". Mol. Sim. 40, 458 (2014) Download
  102. 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
  103. Patra TK and Singh JK, "Polymer directed aggregation and dispersion of anisotropic nanoparticles". Soft Matter,10, 1823 (2014) Download

    104. 2013

  104. Das CK and Singh JK, "Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid". J. Chem. Phys. 139, 174706 (2013) Download
  105. 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
  106. 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
  107. Patra TK and Singh JK, "Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. Agglomeration". J. Chem. Phys. 138, 144901 (2013) Download
  108. Das CK and Singh JK, "On the melting transition of Lennard-Jones solids in slit pores". Thereotical Chemistry Accounts 132, 1351 (2013) Download
  109. 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
  110. 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

    111. 2012

  111. 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
  112. 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
  113. 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
  114. Khan S, Bhandary D and Singh JK, "Surface Phase Transition of Multiple Sites Associating Fluids". Mol.Phys., 110,1241 (2012) Download
  115. 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
  116. 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
  117. 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

    118. 2011

  118. Khan S and Singh JK, "Surface Phase Transition of Associating Fluids on Functionalized Surface". J. Phys. Chem. C. 115, 17861 (2011) Download
  119. 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
  120. 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
  121. 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
  122. 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
  123. 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
  124. 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

    125. 2010

  125. 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
  126. 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
  127. Khan S and Singh JK, "Prewetting transitions of one site associating fluids". J. Chem. Phys. 132, 144501 (2010) Download
  128. 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
  129. 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

    130. 2009

  130. 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
  131. Naresh DJ and Singh JK, "Virial coefficients of hard-core Yukawa fluids". Fluid Phase Equil., 285, 36 (2009). Download
  132. 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).
  133. 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
  134. 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
  135. 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
  136. Naresh DJ and Singh JK, "Virial coefficients and inversion curve of simple and associating fluids". Fluid Phase Equil. 279, 47 (2009). Download
  137. 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

    138. 2008

  138. Gazali P, Kwak SK and Singh JK, "Interface mixing behaviour of Lennard-Jones FCC(100) thin film". Mol. Phys., 106,2417 (2008) Download
  139. 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
  140. 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
  141. 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
  142. 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

    143. 2007

  143. Benjamin KM, Singh JK, Schultz AJ and Kofke DA, "Higher-Order Virial Coefficients of Water Models". J Phys. Chem. B, 111, 11463 (2007) Download
  144. 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
  145. Kwak SK, Singh JK, Adhikari J, "Molecular Simulation Study of Vapor-Liquid Equilibrium of Morse Fluids". CPPM, 2 (3), Article 8, (2007). Download
  146. Singh JK, Adhikari J and Kwak SK, "Interfacial properties of Morse fluids". Mol. Phys., 105, 981 (2007). Download
  147. Singh JK and Kwak SK, "Surface tension and vapor liquid phase coexistence of confined square-well fluid". J. Chem. Phys., 126, 024702 (2007). Download

    148. 2006

  148. Singh JK, Adhikari J and Kwak SK, "Vapor-liquid phase coexistence curves for Morse fluids". Fluid. Phase Equil., 248, 1-6 (2006). Download
  149. 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

    150. 2000-2005

  150. 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
  151. Singh JK and Kofke DA, "Molecular simulation study of effect of molecular association on interfacial Properties". J. Chem. Phys., 121, 9574 (2004). Download
  152. 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
  153. Singh JK and Kofke DA, "Mayer sampling: calculation of cluster integrals using free-energy perturbation methods". Physical Review Letters, 92, 220601 (2004). Download
  154. 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
  155. 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
  156. 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

Invited Talks

  1. Singh JK, Insights into material behavior via molecular simulations, Invictus Oncology Pvt. Ltd. Delhi, October 24, 2018.
  2. Singh JK, Fourth Industrial Revolution, LEAP, IIT Kanpur, November 20, 2018.
  3. Singh JK, Ice nucleation in presence of foreign substances, Department of Chemistry, TU Darmstadt, June 12, 2018.
  4. Singh JK, Ice nucleation in presence of foreign substances, Department of Chemical and Biological Engineering, NUS, May 21, 2018.
  5. Singh JK, Multi-scale simulations of energy materials: some case studies, Shell India, R&D, April 12, 2018.
  6. Singh JK, Phonon thermal transport in β-Cu2Se using an ab initio derived force-field, Discussion Meeting on Recent Advances in Molecular Simulations, IISc Bangalore, Febraury 08-11, 2018.
  7. Singh JK, Changing World of Chemical Engineering, Ujjain Engineering College, 24 March, 2018.
  8. Singh JK, Changing World of Chemical Engineering, Madan Mohan Malaviya University of Technology, Gorakhpur, Febraury 11, 2018.
  9. Singh JK, Molecular insight into nucleation behavior of supercooled water on surfaces, IMS Japan, May 18, 2017.
  10. Singh JK, What we can learn about nucleation of supercooled water on surfaces using molecular simulation ? Okayama University, May 15, 2017.
  11. Singh JK, Nanoparticles aggregation and dispersion behavior, and its effect on thermophysical properties, Jilin University, China, October 27, 2016.
  12. Singh JK, Molecular Insight into fluid behavior near substrate, Univ. Porto, Porto, June 28, 2016.
  13. Singh JK, Understanding Ice nucleation on nanostructured surfaces, TU Darmstadt, Germany, June 19, 2016.
  14. Singh JK, Understanding Water behavior on soft/hard surfaces using molecular simulations, TU Kaiserslautern, Germany, May 17, 2016.
  15. Singh JK, Molecular Insight into fluid behavior near substrate, IISc Bangalore, India, April 7, 2016.
  16. Sadanandam N and Singh JK, Dewetting dynamics of gold film on graphene: Implications for nanoparticle formation, Faraday Discussion on Nanoparticle Assembly: From Fundamentals to Applications, Faraday Discussion, IIT Mumbai, India, February 6-9, 2016.
  17. Singh JK, Understanding the formation of Janus particles from nano droplets of alkyl thiols, Tutzing, Germany, October 21, 2015.
  18. Singh JK, Understanding the behavior of supercooled liquid in presence of surfaces using molecular simualtions, Institute of Thermodynamics, Univ. Stuttgard, Germany, July 07, 2015.
  19. Singh JK, Understanding water(ice)-surface behavior, Fraunhofer-Institut für Fertigungstechnik und Angewandte Materialforschung (IFAM), Bremen, Germany, June 25, 2015.
  20. Singh JK, Coarse-grained molecular simulations of nanoparticles and nanocomposites, BARC, January 16, 2015
  21. Singh JK, Oscillatory behavior of melting behavior of nanoconfined fluids, TCS 2014, NCL Pune, December 18, 2014
  22. Singh JK, Solid-liquid transition of nanoconfined fluids, TU Kaiserslautern, Germany, July 15, 2014
  23. Singh JK, Phase transitions of nanoconfined fluids, SN Bose Institute Kolkatta, April 11, 2014
  24. Singh JK, Understanding supercooled liquid on nanostructured rough surfaces: A molecular dynamics study, Max Plank Institute, Institute of Physics for Complex Fluids, Dresden, Germany , Feb 19, 2013
  25. Singh JK, Understanding phase transition at nanoscale: role of external field, Univ at Porto, 04 December, 2012.
  26. Singh JK, Cross over behavior of confined fluids: 3D to 2D, TU Darmstadt, Germany, July 19, 2012 .
  27. Singh JK, Phase transitions at nanoscale: role of confinment, TU Darmstadt, Germany, July 19, 2012 .
  28. Singh JK, Unveiling thermodynamics at nanoscale. Planetary Lecture, IIChE Annual Meeting, Annamalai University, December, 2010.
  29. Singh JK, Fluid near surfaces, Department of Polymer Engineering, BITS Ranchi, January 29, 2010 .
  30. Singh JK, Fluid near surfaces, Department of chemical and biomolecular engineering, Vanderbilt University, November 23, USA, 2009.
  31. Singh JK, Molecular modeling and simulation of fluids near surfaces, Modeling and simulation of chemical processes, HBTI Kanpur, February, 2009.
  32. Singh JK, Molecular Modeling and Simulation: Can it help in the development of micro and nano devices?, INDO- US Workshop, IIT Kharagpur, 2009 .
  33. Singh JK, Molecular simulation of fluids near surfaces, HPC workshop, IISc Bangalore, November 2008.
  34. Singh JK, Fluids near surfaces, Department of Mechanical Engineering, IIT Kanpur, September 2008 .
  35. Singh JK, Multi-scaleMulti-scale simulation of Cluster formation and Self Assembly, Indo-US workshop, IIT Kanpur , 2007.
  36. Singh JK, Advanced methods for calculating cluster integrals and interfacial properties, Department of Chemical Engineering, IIT Delhi, 2004.
  37. Singh JK, Advanced methods for calculating cluster integrals and interfacial properties, Department of Chemical Engineering, IIT Kanpur, 2004.

Conference Talks

  1. Shruti Mishra and Jayant K Singh, "Simultaneous removal of multiple heavy metal ions from industrial area groundwater by a novel FeS/CFFO/PVDF hybrid nanocomposite membrane". IGSTC-IGWMWE, February 18-20, 2019, CSIR-CSMCRI, Bhavnagar, Gujrat, India.
  2. Arun K Singh and Jayant K Singh, "Green, biodegradable, underwater superoleophobic waste potato peels layer for efficient gravity-directed oil/water separation and water-soluble dyes removal simultaneously". Indo-German joint scientific workshop on membrane for water and energy, February 18 - 20, 2019, CSIR-CSMRI, Bhavanagar, Gujarat, India.
  3. Prerna, Amrita Goswami and Jayant K Singh, "Study of Ice Nucleation on Defect Incorporated Silver Iodide Surface". Theoretical Chemistry Symposium, February 13-16, 2019, BITS Pilani, Rajasthan, India.
  4. Shruti Mishra and Jayant K Singh, "Development of novel mixed matrix nanocomposite membrane for simultaneous separation of heavy metals from contaminated water: Application in real water treatment". 6th IWA-RMTC, December 10-12, 2018, Maharaja Sayajirao University of Baroda, Gujarat, India.
  5. Shruti Mishra and Jayant K Singh, "Membrane separations for the desalination of water: Materials, processes, applications and transport theory". GIAN course, October 29 - November 2, 2018, IIT Roorkee, India.
  6. Arun K Singh and Jayant K Singh, "Membrane separations for the desalination of water: Materials, processes, applications and transport theory". GIAN course, October 29 - November 2, 2018, IIT Roorkee, India.
  7. Manish Maurya and Jayant K Singh, "Sequestration of SO2/CO2 from flue gas using Graphene sponge - a simulation study". CompFlu, December 18-20, 2017, IIT Madras, Chennai, India.
  8. Atanu K Metya and Jayant K Singh, "Freezing of Supercooled Aqueous Salt Solutions on Surfaces". RARE, December 07-10, 2017, Jaypee Palace Hotels & Convention Centre, Agra, India.
  9. Atanu K Metya, Jayant K Singh and Florian Müller-Plathe, "Ice nucleation on nano-textured surfaces: Influence of surface fraction, pillar height and wetting states". ICMS, October 23-26, 2017, Shanghai, China.
  10. Parul Katiyar and Jayant K Singh, "A coarse-grain molecular dynamics study of oil–water interfaces in the presence of silica nanoparticles and nonionic surfactants". Thermodynamics, September 05-08, 2017, Edinburgh, UK.
  11. Atanu K Metya and Jayant K Singh, "Nucleation of Aqueous Salt solutions on solid surfaces". Thermodynamics, September 05-08, 2017, Edinburgh, UK.
  12. Atanu K Metya and Jayant K Singh, "Ice nucleation on nanotextured surfaces: Influence of surface fraction, pillar height and wetting states". Waterspain, July 06-07, 2017, Zaragoza, Spain.
  13. Atanu K Metya and Jayant K Singh, "Heterogeneous nucleation of supercooled water nano-droplet and droplet containing nanoparticles on rough and smooth surfaces: a molecular dynamics investigation". ICNAA, June 25-30, 2017, Helsinki, Finland.
  14. Arun K Singh and Jayant K Singh, "Fabrication of dual-funtional nanostuructured coating on cotton fabric by fluroine-free chemical modification for simultaneous oil-water separation and visible light catalysis". ICNN, March 01-03, 2017, Saidabad, Allahabad, India.
  15. K Anitha and Jayant K singh, "Structural and dynamic properties of ethanol-water mixtures in graphene and hexagonal boron nitride slit pores". AICHE, November 13-18, 2016, San Francisco, CA, USA.
  16. Parul Katiyar and Jayant K Singh, "Understanding adsorption behavior of silica nanoparticles over a cellulose surface in an aqueous medium". Faraday Discussion, February 6-9, 2016, IIT Mumbai, India.
  17. K Anitha, Sadanandam Namasani and Jayant K Singh, "Molecular Dynamics Simulations of Heavy Metal Ion Rejection Through Functionalized Nanoporous Graphene Membrane". ChEmference2015 IIT Hyderabad, December 5-6, 2015, Hyderabad, India.
  18. Bhandary D, Vasumathi V, MNDS Cordeiro and Jayant K Singh, "Understanding the formation of Janus particles from Nano Droplets of Alkyl Thiols". MRS-Brazil Meeting 2015, October 27-30, 2015, Rio De Janeiro, Brazil.
  19. Debdip Bhandary, Z Benkova, MNDS Cordeiro and JK Singh, "Wetting on grafted thermo-responsive polymer brushes: A Molecular Dynamics Study". Thermodynamics-2015, September 15-18, 2015, Copenhagen, Denmark.
  20. Namsani Sadanandam, Nisanth N. Nair and Jayant K. Singh, "A DFT Study on the Interaction of PMMA polymer Chains with ZnS Nanoparticle". Theoretical Chemistry Symposium, December 18-21, 2014, NCL-PUNE, India.
  21. K Anitha, Sadanandam N, Jayant K Singh, "Adsorption of Heavy Metal Ions From Aqueous Media Using Carbon Nanotubes: A Molecular Dynamics Study". Theoretical Chemistry Symposium, December 18-21, 2014, NCL-PUNE, India.
  22. Debdip Bhandary, Jayant K Singh, "Wetting on Grafted Thermoresponsive Polymer Brushes: A Molecular Dynamics Study". 2nd Soft Matter Young Investigators Meeting, December 18-20, 2014, Pondicherry, India.
  23. Tarak K. Patra, Parul Katiyar, Jayant K Singh, "Substrate directed self-assembly of anisotropic nanoparticles". 2nd Soft Matter Young Investigators Meeting, December 18-20, 2014, Pondicherry, India.
  24. Arnab Bose, Atanu K Metya, Jayant K Singh, "Effect of electric field on structures and dynamics of nano-confined water". 9th Liquid Matter Conference, July 21-25, Lisbon, Portugal (2014).
  25. Debdip Bhandary, Kartik Srivastava, Rajat Srivastava and Jayant K Singh, "Effect of electric field on the vapor-liquid phase transition of nano-confined methanol and ethanol". ESAT-2014, July 6-9, 2014, Eindhoven, Netherland.
  26. K Anitha, Jayant K Singh, "Screening of Ligands and Solvents for Removal of Alkali Metal Ions from Aqueous-Organic systems using Molecular Simulation". DAE-BRNS Symposium on Current Trends in Theortical Chemistry(CTTC-2013), 26-28 September, Mumbai, India.
  27. Namsani Sadanandam, Nisanth N. Nair and Jayant K. Singh, "Structural, optical and electronic properties of PMMA and ZnS nanocomposite using DFT and Molecular Dynamics". CTTC-2013, 26-28 September, BARC-Mumbai, India.
  28. Arnab Bose, Atanu Metya and Jayant K. Singh, "Effect of Electric Field on Nano-confined Water, DAE-BRNS Symposium on Current Trends on Theoretical Chemistry". CTTC-2013, 26-28 September, BARC-Mumbai, India.
  29. Atanu K Metya, Sandip Khan and Jayant K Singh, "Wetting Transition of Ethanol-Water Droplet on Smooth and Textured Surfaces". International Conference on Molecular Simulation, November 18-20, 2013, Kobe, Japan.
  30. Debdip bhandary, Sandip Khan and Jayant K Singh, "Molecular Dynamic Study of Self-assembled monolayer of n-Alkanols on Mica Surface". AICHE-2013, November 3-8, 2013, San Francisco, USA.
  31. Atanu K. Metya, Sandip Khan and Jayant K Singh, "Wetting Transition of Ethanol-Water Droplet On Smooth and Pillared Surfaces: A Molecular Dynamic Study". AICHE-2013, November 3-8, 2013, San Francisco, USA.
  32. Ashish Bhateja, Jayant K Singh and Ishan Sharma, "Axial motion of horizontally vibrated disks in a zigzag channel". ICCMS-2012, 9-12 December, Hyderabad, India.
  33. Das C and Singh JK, "On the melting of confined Lennard-Jones solids". AIChE, October 31, 2012, Pittsburg, USA.
  34. Kumar U, Metya AK and Singh JK, "Study of transport properties and stress analysis using macro and atomistic simulations for Lithium based rechargeable batteries". AIChE, October 31, 2012, Pittsburg, USA.
  35. Patra TK and Singh JK, "Shape and size effects of nanoparticles on the properties of nanocomposite". Foundations of Molecular Modeling and Simulation, Portland, USA, July 22-27, 2012.
  36. Das C and Singh JK, "On the melting of confined solids". Foundations of Molecular Modeling and Simulation, Portland, USA, July 22-27, 2012.
  37. Ashish Bhateja, Ishan Sharma and Jayant K Singh, "Segregation in horizontally vibrated granular mixtures". ESMC 2012, 9-13th July, Graz, Austria.
  38. Patra TK and Singh JK, "Structure and transport of charged polymer over flat and orthogonal surface". Thermodynamics 2011, Athens, Greece, September 1-3, 2011.
  39. Patra TK and Singh JK, "Transport properties of polymeric fluid in 2D and 3D". 8th Liquid Matter Conference (LMC), Wien, Austria, September 6-10,2011.
  40. Khan S and Singh JK, "Estimation of free energy of water droplet during transition between Wenzel to Cassie state: A molecular dynamic study". AIChE Annual Meeting, Minnesota, U.S.A, Oct 16-21, (2011).
  41. Patra TK and Singh JK , "Structure and dynamics of polymers over multiple surfaces". AIChE Annual Meeting, Minnesota, U.S.A, Oct 16-21, (2011).
  42. Srivastava R, Docherty H, Singh JK and Cummings PT, "Phase transition of water in graphite and mica pores". ESAT 2011, St. Petersburg, Russia, June 25-27(2011).
  43. Mitra S, Ali Sk M, Khan S , Tulishetty S and Singh JK, "Solvation of Sr2+ metal ion in different solvents: DFT and MD study". 55th DAE Solid state Physics Sysposium 26, Manipal University, India, December 26-30(2010).
  44. Srivastava R , Docherty H, Singh JK and Cummings PT, "Phase transition of water in graphite and mica pores". 55th DAE Solid State Physics Symposium, Manipal University, India, December 26-30 (2010).
  45. Mitra S, Ali Sk M, Khan S and Singh JK, "Solvation of Sr2+ metal ion in different solvents: DFT and MD study". Theoritical Chemistry Symposium 2010, IIT Kanpur, December 8-12 (2010).
  46. Patra TK Hens A and Singh JK, "Dynamics and phase equilibria of 2D polymeric fluid". TCS10 (Theoretical Chemistry Symposium), IIT Kanpur, December 8-12 (2010).
  47. Srivastava R, Docherty H, Singh JK and Cummings PT, "Phase transition of water in graphite and mica pores". AIChE Annual Meeting, Salt Lake City, Utah, U.S.A , November 7-12 (2010).
  48. Khan S and Singh JK, "Phase transitions of associating molecules near active surfaces". Reach Symposium, IIT Kanpur, October 10-12 (2010).
  49. Singh SK Srivastava R and Singh JK, "Phase diagram of fluids confined at nanoscale". Reach Symposium, IIT Kanpur, India, October 10-12 (2010).
  50. KHan S and Singh JK, "Self assembled monolayer of n-alkanols on mica surface". Chemference 2010, IIT Kanpur, July 13-14 (2010).
  51. Patra TK and Singh JK, "DNA separation in nano devices". Chemference 2010 IIT Kanpur, July 13-14 (2010).
  52. Khan S and Singh JK, "Self assembled monolayer of n-alkanols on mica surface: A molecular dynamic study". 8th Liblice conference, Brno, Czech Republic, June 13-18 (2010).
  53. Khan S and Singh JK , "Self assembled monolayer of n-alkanols on mica surface: A molecular dynamic study". 8th Liblice conference, Brno, Czech Republic, June 13-18 (2010).
  54. Dutta RC, Khan S and Singh JK, "Wetting transition of water on smooth and texture surface". PPPEPD, May 16-21,Suzhou,Jiangsu, China (2010) .
  55. Singh SK and Singh JK, "Effect of Pore Morphology on Phase Transition and Crossover Behavior". PPPEPD, May 16-21, Suzhou,Jiangsu, China (2010).
  56. Khan S and Singh JK, "Prewetting of associating fluids near an active surface". PLMMP 2010, May 21-24, Kyiv, Ukraine.
  57. Singh SK Srinivas,MVP and Singh JK, "Design of novel materials for the separation of organic impurities from aqueous medium". International Conference of Environmental Health and Technology (EH&T 2010) (13th March, 2010) IIT Kanpur.
  58. Singh JK, "Fluid Near Surfaces". Indo-American Frontiers of Engineering, March 10-13, Agra, India 2010.
  59. Patra TK and Singh JK, "HPC for Designing Nano Machines and Processes". ATIP symposium on HPC in India, Supercomputing 09, Portland, November 14-20 (2009).
  60. Bhateja A, Prakash P, Sharma I, Mishra BK and Singh JK, "Three dimensional numerical modeling of horizontal axis planetary mill with variable transmission ratio". International Seminar on Mineral Processing Technology, Bhabaneswar, 2009.
  61. Bhattacharya S, Ghosh A, Singh D, Patra TK,Singh JK, Gurunath R, "Electrophoretic Transport of Nucleic Acids through Nanostructured Surfaces". AICHE Annual Meeting, Nashville, USA, 2009.
  62. Huang H, Singh JK and Kwak SK, "Structure and phase behaviours of confined fluids in single walled nanotubes". AICHE,USA, 2009.
  63. Khan S, Kawak SK and Singh JK, "Phase transitions of associating fluids near surfaces". AICHE Annual Meeting,USA, 2009.
  64. Singh SK and Singh JK, "Critical Properties of fluids in nanopores: Crossover from 3D to 2D". AICHE Annual Meeting,USA, 2009.
  65. Singh SK and Singh JK, "Critical Properties of fluids in nanopores: Crossover from 3D to 2D". Thermodynamics 2009, Imperial College London,UK, 2009.
  66. Singh SK and Singh JK, "Vapor-liquid critical and interfacial properties of semi-flexible chain molecules in nanopores-A molecular modeling study". Asian Particle Symposium, Delhi, 2009.
  67. Khan S and Singh JK, "Wetting transition and boundary tension of dimer forming associating fluids". Asian Particle Symposium, Delhi, 2009.
  68. Dutta RC and Singh JK, "Molecular dynamics of nanoscale wetting of water on grooved patterned surfaces". Asian Particle Symposium, Delhi, 2009.
  69. Singh SK and Singh JK, "Significance of Pore Size and Porosity of Mesoporous Materials Over it.s Surface Area for Separation of Vegetable Oil from an Aqueous Solution". International Conference on Separation Process, Varanasi, 2009.
  70. Bhateja A Singh JK and Sharma I, "Axial segregation in horizontally vibrated granular materials: A numerical study". International association for computer methods and advances in geomechanics, Goa, 2008.
  71. Singh SK Jana S and Singh JK, "Critical properties of fluids in nanopores". Chemical engineers congress, Chandigarh 2008.
  72. Singh SK, Jana S, Kwak SK and Singh JK , "Thermophysical properties of confined fluids". American institute of chemical engineers annual meeting, USA, 2008.
  73. Singh JK and Saha J, "Surface phase morphological transitions on functional surfaces". American institute of chemical engineers annual meeting, USA, 2008.
  74. Singh JK, "Wetting transitions on functional surfaces, Nanomemembranes". FORTH -ICT, Greece, June 2008.
  75. Gazali P, Kwak S and Singh JK , "Interface mixing behaviour of Lennard-Jones FCC(100) thin film". American institute of chemical engineers annual meeting, USA.
  76. Kwak Sk, Huang H and Singh JK , "Structure,fluid-solid coexistence and phase transition of model fluids in cylindrical pore". American institute of chemical engineers annual meeting, USA, 2008.
  77. 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". NCFCE, IIT Guwahati 2007.
  78. Singh JK , "Phase behaviour, Interfacial properties, structure and dynamics of complex fluid". Reach IITK, 2007.
  79. Kanodia R, Agarwal U and Singh JK, "Phase coexistence and Interfacial Properties of simple fluid confined in a disordered porous material". International workshop on the physics of mesoscopic and disordered materials, IIT Kanpur, 2006.
  80. Kwak SK Singh JK and J.Adhikari, "Vapor-liquid phase coexistence curves for Morse fluids by grand-canonical transition-matrix Monte Carlo simulation". Regional Symposium on Chemical Engineering, Singapore, 2006.
  81. Singh JK, Benjamin KM and Kofke DA, "Cluster Integral Calculations Via Mayer-Sampling Molecular Simulation: Higher-Order Virial Coefficients, Thermodynamic Properties, and Molecular Clustering". American Institute of Chemical Engineers, Annual Meeting, USA,2005.
  82. Kawk SK and Singh JK, "Bulk and Interfacial Properties of Simple Confined Fluids". American Institute of Chemical Engineers Annual Meeting,USA, 2005.
  83. Singh JK Kwak SK and Kofke DA, "Mayer Sampling: Evaluation of Cluster Integrals Using Free-energy Perturbation Methods". American Institute of Chemical Engineers Annual Meeting, USA, 2004.
  84. Singh JK and Kofke DA, "Mayer Sampling: Calculation of Cluster Integrals Using Free-energy Perturbation Methods". Midwest Thermodynamics and Statistical Mechanics Conference, USA, 2004.
  85. Kofke DA Singh JK, Kwak SK and Di WU, "Etomica, an API for molecular simulation". Intl conference on Properties and Phase Equilibria for Product and Process design, Snowbird, Utah, USA, 2004.
  86. Singh JK and Kofke DA, "Molecular simulation study of surface tension of associating fluids: A Monte Carlo Study". Intl conference on Properties and Phase Equilibria for Product and Process design, Snowbird, Utah, USA, 2004.
  87. Singh JK Kofke DA, Errington JR and Jones M, "Parallelization of grand-canonical ensemble simulations for Surface Tension Calculation". American Institute of Chemical Engineers, annual meeting, USA, 2003.
  88. Kofke DA and Singh JK, "Effect of molecular association on vapor-liquid surface tension". ACS Meeting,USA, 2003.
  89. Singh JK and Kofke DA, "Effect of molecular association and solutes on vapor-liquid interfacial properties: A Monte Carlo Study". American Institute of Chemical Engineers, annual meeting, USA, 2003.
  90. Singh JK and Kofke DA, "Molecular Simulation study of fundamental effects of molecular association on properties of fluid interface". Foundations of Molecular Modeling and Simulation, Keystone, CO, USA, 2003.
  91. Singh JK, Iacovella CR and Kofke DA, "Etomica, an API for molecular simulation". Foundations of Molecular Modeling and Simulation, Keystone, CO, USA, 2003.
  92. Singh JK and Kofke DA, "Effect of Molecular Association on Interfacial Properties: A Monte Carlo Study". Midwest Thermodynamics and Statistical Mechanics Conference, USA, 2003.
  93. Singh JK and Kofke DA, "Molecular Simulation study of fundamental effects of molecular association on properties of fluid interface". American Institute of Chemical Engineers,annual meeting, USA, 2002.
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