Jayant K. Singh

Education / Work History

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

Publications

  1. Kant, R., Kumar, R., & Yadav, V. K. (2008). Theory of Anomalous Diffusion Impedance of Realistic Fractal Electrode. The Journal of Physical Chemistry C, 112(11), 4019–4023. https://doi.org/10.1021/jp712066k
  2. Shevkunov, S. V., & Singh, J. K. (2018). Bicanonical Ensemble Monte Carlo Simulation of Water Condensation in the Field of Crystal Lattice Defects. Journal of Molecular Liquids, 264, 150–164. https://doi.org/10/gdsknb
  3. Maurya, M., & Singh, J. K. (2018). Treatment of Flue Gas Using Graphene Sponge: A Simulation Study. The Journal of Physical Chemistry C, 122(26), 14654–14664. https://doi.org/10/gdskm9
  4. Sappidi, P., Namsani, S., Ali, S. M., & Singh, J. K. (2018). Extraction of Gd 3+ and UO \textsubscript2 2+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study. The Journal of Physical Chemistry B, 122(3), 1334–1344. https://doi.org/10/gcvdb6
  5. Majumdar, S., Maurya, M., & Singh, J. K. (2018). Adsorptive Separation of CO \textsubscript2 from Multicomponent Mixtures of Flue Gas in Carbon Nanotube Arrays: A Grand Canonical Monte Carlo Study. Energy & Fuels, 32(5), 6090–6097. https://doi.org/10/gdpb9x
  6. Singh, A. K., & Singh, J. K. (2017). Fabrication of Durable Super-Repellent Surfaces on Cotton Fabric with Liquids of Varying Surface Tension: Low Surface Energy and High Roughness. Applied Surface Science, 416, 639–648. https://doi.org/10/gdskm3
  7. Metya, A. K., & Singh, J. K. (2018). Nucleation of Aqueous Salt Solutions on Solid Surfaces. The Journal of Physical Chemistry C, 122(15), 8277–8287. https://doi.org/10/gdh4s2
  8. Namsani, S., & Singh, J. K. (2018). Enhancement of Thermal Energy Transport across the Gold–Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study. The Journal of Physical Chemistry C, 122(4), 2113–2121. https://doi.org/10/gc5qf7
  9. Sinha, N., & Singh, J. K. (2017). Effect of Nanoparticles on Vapour-Liquid Surface Tension of Water: A Molecular Dynamics Study. Journal of Molecular Liquids, 246, 244–250. https://doi.org/10/gcnq66
  10. Kommu, A., Velachi, V., Cordeiro, M. N. D. S., & Singh, J. K. (2017). Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study. The Journal of Physical Chemistry A, 121(48), 9320–9329. https://doi.org/10/gcqn5w
  11. Namsani, S., Auluck, S., & Singh, J. K. (2017). Thermal Conductivity of Thermoelectric Material β-Cu \textsubscript2 Se: Implications on Phonon Thermal Transport. Applied Physics Letters, 111(16), 163903. https://doi.org/10.1063/1.4999405
  12. Peng, X., Jain, S. K., Singh, J. K., Liu, A., & Jin, Q. (2018). Formation Patterns of Water Clusters in CMK-3 and CMK-5 Mesoporous Carbons: A Computational Recognition Study. Physical Chemistry Chemical Physics, 20(25), 17093–17104. https://doi.org/10/gdskm7
  13. Namsani, S., Gahtori, B., Auluck, S., & Singh, J. K. (2017). An Interaction Potential to Study the Thermal Structure Evolution of a Thermoelectric Material: β-Cu \textsubscript2 Se. Journal of Computational Chemistry, 38(25), 2161–2170. https://doi.org/10/gbk96t
  14. Peng, X., Jain, S. K., & Singh, J. K. (2017). Adsorption and Separation of N \textsubscript2 /CH \textsubscript4 /CO \textsubscript2 /SO \textsubscript2 Gases in Disordered Carbons Obtained Using Hybrid Reverse Monte Carlo Simulations. The Journal of Physical Chemistry C, 121(25), 13457–13473. https://doi.org/10/gbf9fb
  15. Singh, A. K., Ketan, K., & Singh, J. K. (2017). Simple and Green Fabrication of Recyclable Magnetic Highly Hydrophobic Sorbents Derived from Waste Orange Peels for Removal of Oil and Organic Solvents from Water Surface. Journal of Environmental Chemical Engineering, 5(5), 5250–5259. https://doi.org/10/gdskm4
  16. Kommu, A., & Singh, J. K. (2017). Separation of Ethanol and Water Using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics Study. The Journal of Physical Chemistry C, 121(14), 7867–7880. https://doi.org/10/gdskm2
  17. Bhateja, A., Sharma, I., & Singh, J. K. (2017). Segregation Physics of a Macroscale Granular Ratchet. Physical Review Fluids, 2(5). https://doi.org/10/gdskmz
  18. Srivastava, R., Kommu, A., Sinha, N., & Singh, J. K. (2017). Removal of Arsenic Ions Using Hexagonal Boron Nitride and Graphene Nanosheets: A Molecular Dynamics Study. Molecular Simulation, 43(13-16), 985–996. https://doi.org/10/gdskmx
  19. Horsch, M. T., Becker, S., Heier, M., Singh, J. K., Diewald, F., Müller, R., … Hasse, H. (2017). Reexamination of Tolman’s Law and the Gibbs Adsorption Equation for Curved Interfaces. Retrieved from http://arxiv.org/abs/1703.08719
  20. Bhandary, D., Valechi, V., Cordeiro, M. N. D. S., & Singh, J. K. (2017). Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study. Langmuir, 33(12), 3056–3067. https://doi.org/10/f9txpk
  21. Katiyar, P., Patra, T. K., Singh, J. K., Sarkar, D., & Pramanik, A. (2016). Understanding Adsorption Behavior of Silica Nanoparticles over a Cellulose Surface in an Aqueous Medium. Chemical Engineering Science, 141, 293–303. https://doi.org/10/f77mzb
  22. Katiyar, P., & Singh, J. K. (2018). The Effect of Ionisation of Silica Nanoparticles on Their Binding to Nonionic Surfactants in Oil–Water System: An Atomistic Molecular Dynamic Study. Molecular Physics, 116(15-16), 2022–2031. https://doi.org/10/gdskmg
  23. Patra, T. K., Katiyar, P., & Singh, J. K. (2015). Substrate Directed Self-Assembly of Anisotropic Nanoparticles. Chemical Engineering Science, 121, 16–22. https://doi.org/10/gdskmf
  24. Katiyar, P., & Singh, J. K. (2017). A Coarse-Grain Molecular Dynamics Study of Oil–Water Interfaces in the Presence of Silica Nanoparticles and Nonionic Surfactants. The Journal of Chemical Physics, 146(20), 204702. https://doi.org/10/gbg2nk
  25. Dutta, R. C., Khan, S., & Singh, J. K. (2011). Wetting Transition of Water on Graphite and Boron-Nitride Surfaces: A Molecular Dynamics Study. Fluid Phase Equilibria, 302(1-2), 310–315. https://doi.org/10/btx8h6
  26. Singh, S. K., & Singh, J. K. (2011). Effect of Pore Morphology on Vapor–Liquid Phase Transition and Crossover Behavior of Critical Properties from 3D to 2D. Fluid Phase Equilibria, 300(1-2), 182–187. https://doi.org/10/fp4mpw
  27. Ghosh, A., Patra, T. K., Kant, R., Singh, R. K., Singh, J. K., & Bhattacharya, S. (2011). Surface Electrophoresis of Ds-DNA across Orthogonal Pair of Surfaces. Applied Physics Letters, 98(16), 164102. https://doi.org/10/djqc7m
  28. Khan, S., & Singh, J. K. (2011). Surface Phase Transition of Associating Fluids on Functionalized Surfaces. The Journal of Physical Chemistry C, 115(36), 17861–17869. https://doi.org/10/bkbf2p
  29. Srivastava, R., Singh, J. K., & Cummings, P. T. (2012). Effect of Electric Field on Water Confined in Graphite and Mica Pores. The Journal of Physical Chemistry C, 116(33), 17594–17603. https://doi.org/10/f4fzws
  30. Sharma, A. K., Khare, P., Singh, J. K., & Verma, N. (2013). Preparation of Novel Carbon Microfiber/Carbon Nanofiber-Dispersed Polyvinyl Alcohol-Based Nanocomposite Material for Lithium-Ion Electrolyte Battery Separator. Materials Science and Engineering: C, 33(3), 1702–1709. https://doi.org/10/f4p7q2
  31. Das, C. K., & Singh, J. K. (2013). Melting Transition of Confined Lennard-Jones Solids in Slit Pores. Theoretical Chemistry Accounts, 132(4). https://doi.org/10/gbc2q8
  32. Singh, J. K., & Kofke, D. A. (2004). Molecular Simulation Study of Effect of Molecular Association on Vapor-Liquid Interfacial Properties. The Journal of Chemical Physics, 121(19), 9574–9580. https://doi.org/10/cscqcq
  33. Benjamin, K. M., Singh, J. K., Schultz, A. J., & Kofke, D. A. (2007). Higher-Order Virial Coefficients of Water Models. The Journal of Physical Chemistry B, 111(39), 11463–11473. https://doi.org/10/c7hd7x
  34. Naresh, D. J., & Singh, J. K. (2009). Virial Coefficients and Inversion Curve of Simple and Associating Fluids. Fluid Phase Equilibria, 279(1), 47–55. https://doi.org/10/ddns5h
  35. Cummings, P. T., Docherty, H., Iacovella, C. R., & Singh, J. K. (2010). Phase Transitions in Nanoconfined Fluids: The Evidence from Simulation and Theory. AIChE Journal, NA-NA. https://doi.org/10/c48x3t
  36. Srivastava, R., Docherty, H., Singh, J. K., & Cummings, P. T. (2011). Phase Transitions of Water in Graphite and Mica Pores. The Journal of Physical Chemistry C, 115(25), 12448–12457. https://doi.org/10/cjt842
  37. Patra, T. K., Hens, A., & Singh, J. K. (2012). Vapor-Liquid Phase Coexistence and Transport Properties of Two-Dimensional Oligomers. The Journal of Chemical Physics, 137(8), 084701. https://doi.org/10/f36sj8
  38. Singh, J. K., & Errington, J. R. (2006). Calculation of Phase Coexistence Properties and Surface Tensions of n -Alkanes with Grand-Canonical Transition-Matrix Monte Carlo Simulation and Finite-Size Scaling. The Journal of Physical Chemistry B, 110(3), 1369–1376. https://doi.org/10/brxwkf
  39. Ramírez, R., Singh, J. K., Müller-Plathe, F., & Böhm, M. C. (2014). Ice and Water Droplets on Graphite: A Comparison of Quantum and Classical Simulations. The Journal of Chemical Physics, 141(20), 204701. https://doi.org/10/gdtg84
  40. Patra, T. K., & Singh, J. K. (2013). Coarse-Grain Molecular Dynamics Simulations of Nanoparticle-Polymer Melt: Dispersion vs. Agglomeration. The Journal of Chemical Physics, 138(14), 144901. https://doi.org/10/gdtg9c
  41. Rahimi, M., Singh, J. K., Babu, D. J., Schneider, J. J., & Müller-Plathe, F. (2013). Understanding Carbon Dioxide Adsorption in Carbon Nanotube Arrays: Molecular Simulation and Adsorption Measurements. The Journal of Physical Chemistry C, 117(26), 13492–13501. https://doi.org/10/f44dfc
  42. Khan, S., & Singh, J. K. (2014). Wetting Transition of Nanodroplets of Water on Textured Surfaces: A Molecular Dynamics Study. Molecular Simulation, 40(6), 458–468. https://doi.org/10/gdtg9b
  43. Patra, T. K., & Singh, J. K. (2014). Polymer Directed Aggregation and Dispersion of Anisotropic Nanoparticles. Soft Matter, 10(11), 1823. https://doi.org/10/gdtg89
  44. Singh, J. K., & Müller-Plathe, F. (2014). On the Characterization of Crystallization and Ice Adhesion on Smooth and Rough Surfaces Using Molecular Dynamics. Applied Physics Letters, 104(2), 021603. https://doi.org/10/gdtg88
  45. Metya, A. K., Khan, S., & Singh, J. K. (2014). Wetting Transition of the Ethanol–Water Droplet on Smooth and Textured Surfaces. The Journal of Physical Chemistry C, 118(8), 4113–4121. https://doi.org/10/gdtg87
  46. Das, C. K., & Singh, J. K. (2014). Melting Transition of Lennard-Jones Fluid in Cylindrical Pores. The Journal of Chemical Physics, 140(20), 204703. https://doi.org/10/f6bct4
  47. Bhandary, D., Khan, S., & Singh, J. K. (2014). Structure and Dynamics of n -Alkanol Monolayers on a Mica Surface. The Journal of Physical Chemistry C, 118(13), 6809–6819. https://doi.org/10/f5zsvb
  48. Patra, T. K., & Singh, J. K. (2014). Localization and Stretching of Polymer Chains at the Junction of Two Surfaces. The Journal of Chemical Physics, 140(20), 204909. https://doi.org/10/gdtg86
  49. Bhandary, D., Srivastava, K., Srivastava, R., & Singh, J. K. (2014). Effects of Electric Field on the Vapor–Liquid Equilibria of Nanoconfined Methanol and Ethanol. Journal of Chemical & Engineering Data, 59(10), 3090–3097. https://doi.org/10/f6kxxj
  50. Kumar, U., Metya, A. K., Ramakrishnan, N., & Singh, J. K. (2014). A Study of Transport Properties and Stress Analysis Using Atomistic and Macro Simulations for Lithium-Ion Batteries. Journal of the Electrochemical Society, 161(9), A1453–A1460. https://doi.org/10/f6c6jq
  51. Sahu, P., Ali, S. M., & Singh, J. K. (2014). Structural and Dynamical Properties of Li+-Dibenzo-18-Crown-6(DB18C6) Complex in Pure Solvents and at the Aqueous-Organic Interface. Journal of Molecular Modeling, 20(9). https://doi.org/10/gdtg85
  52. Sharma, A., Namsani, S., & Singh, J. K. (2015). Molecular Simulation of Shale Gas Adsorption and Diffusion in Inorganic Nanopores. Molecular Simulation, 41(5-6), 414–422. https://doi.org/10/gdtg83
  53. Das, C. K., & Singh, J. K. (2014). Oscillatory Melting Temperature of Stockmayer Fluid in Slit Pores. The Journal of Physical Chemistry C, 118(36), 20848–20857. https://doi.org/10/f6hzt5
  54. Velachi, V., Bhandary, D., Singh, J. K., & Cordeiro, M. N. D. S. (2015). Structure of Mixed Self-Assembled Monolayers on Gold Nanoparticles at Three Different Arrangements. The Journal of Physical Chemistry C, 119(6), 3199–3209. https://doi.org/10/gdtg82
  55. Namsani, S., Nair, N. N., & Singh, J. K. (2015). Interaction Potential Models for Bulk Zns, Zns Nanoparticle, and Zns Nanoparticle-PMMA from First-Principles: Interaction Potential for Bulk ZnS, ZnS Nanoparticle, and ZnS Nanoparticle-PMMA. Journal of Computational Chemistry, 36(15), 1176–1186. https://doi.org/10/f7b4mh
  56. Singh, J. K. (2015). Guest Editorial. Molecular Simulation, 41(5-6), 365–366. https://doi.org/10/gdtg8z
  57. Lu, N., Singh, J. K., & Kofke, D. A. (2003). Appropriate Methods to Combine Forward and Reverse Free-Energy Perturbation Averages. The Journal of Chemical Physics, 118(7), 2977–2984. https://doi.org/10/d4r9vh
  58. Singh, J. K., Kofke, D. A., & Errington, J. R. (2003). Surface Tension and Vapor–Liquid Phase Coexistence of the Square-Well Fluid. The Journal of Chemical Physics, 119(6), 3405–3412. https://doi.org/10/dmb6fg
  59. Singh, J. K., & Kofke, D. A. (2004). Mayer Sampling: Calculation of Cluster Integrals Using Free-Energy Perturbation Methods. Physical Review Letters, 92(22). https://doi.org/10/bm9k2d
  60. Singh, J. K., & Kofke, D. A. (2005). Molecular Simulation Study of the Effect of Pressure on the Vapor−Liquid Interface of the Square-Well Fluid. Langmuir, 21(9), 4218–4226. https://doi.org/10/c53tvs
  61. Singh, J. K., Adhikari, J., & Kwak, S. K. (2006). Vapor–Liquid Phase Coexistence Curves for Morse Fluids. Fluid Phase Equilibria, 248(1), 1–6. https://doi.org/10/d2fvgs
  62. Singh, J. K., & Kwak, S. K. (2007). Surface Tension and Vapor-Liquid Phase Coexistence of Confined Square-Well Fluid. The Journal of Chemical Physics, 126(2), 024702. https://doi.org/10/bncj8t
  63. Singh, J. K., Sarma, G., & Kwak, S. K. (2008). Thin-Thick Surface Phase Coexistence and Boundary Tension of the Square-Well Fluid on a Weak Attractive Surface. The Journal of Chemical Physics, 128(4), 044708. https://doi.org/10/djf4bp
  64. Sachdeva, S., Ram, R. P., Singh, J. K., & Kumar, A. (2008). Synthesis of Anion Exchange Polystyrene Membranes for the Electrolysis of Sodium Chloride. AIChE Journal, 54(4), 940–949. https://doi.org/10/bnmqqm
  65. Kwak, S. K., Cahyana, Y., & Singh, J. K. (2008). Characterization of Mono- and Divacancy in Fcc and Hcp Hard-Sphere Crystals. The Journal of Chemical Physics, 128(13), 134514. https://doi.org/10/dfcf4w
  66. Bhateja, A., Singh, J. K., & Sharma, I. (2009). Axial Segregation in Horizontally Vibrated Granular Materials: A Numerical Study. KSCE Journal of Civil Engineering, 13(4), 289–296. https://doi.org/10/bw7xwd
  67. Singh, S. K., Sinha, A., Deo, G., & Singh, J. K. (2009). Vapor−Liquid Phase Coexistence, Critical Properties, and Surface Tension of Confined Alkanes. The Journal of Physical Chemistry C, 113(17), 7170–7180. https://doi.org/10/d5d9vc
  68. Huang, H. C., Kwak, S. K., & Singh, J. K. (2009). Characterization of Fluid-Solid Phase Transition of Hard-Sphere Fluids in Cylindrical Pore via Molecular Dynamics Simulation. The Journal of Chemical Physics, 130(16), 164511. https://doi.org/10/dv6gwg
  69. Jana, S., Singh, J. K., & Kwak, S. K. (2009). Vapor-Liquid Critical and Interfacial Properties of Square-Well Fluids in Slit Pores. The Journal of Chemical Physics, 130(21), 214707. https://doi.org/10/ch72b5
  70. Naresh, D. J., & Singh, J. K. (2009). Virial Coefficients of Hard-Core Attractive Yukawa Fluids. Fluid Phase Equilibria, 285(1-2), 36–43. https://doi.org/10/c8trsz
  71. Singh, S. K., Saha, A. K., & Singh, J. K. (2010). Molecular Simulation Study of Vapor−Liquid Critical Properties of a Simple Fluid in Attractive Slit Pores: Crossover from 3D to 2D. The Journal of Physical Chemistry B, 114(12), 4283–4292. https://doi.org/10/ct4fkm
  72. Khan, S., & Singh, J. K. (2010). Prewetting Transitions of One Site Associating Fluids. The Journal of Chemical Physics, 132(14), 144501. https://doi.org/10/dh43cx
  73. Huang, H. C., Chen, W. W., Singh, J. K., & Kwak, S. K. (2010). Direct Determination of Fluid-Solid Coexistence of Square-Well Fluids Confined in Narrow Cylindrical Hard Pores. The Journal of Chemical Physics, 132(22), 224504. https://doi.org/10/bmz4cq
  74. Singh, S. K., Singh, J. K., Kwak, S. K., & Deo, G. (2010). Phase Transition and Crossover Behavior of Colloidal Fluids under Confinement. Chemical Physics Letters, 494(4-6), 182–187. https://doi.org/10/bjf4h3
  75. Lu, N., Singh, J. K., & Kofke, D. A. (2003). Appropriate methods to combine forward and reverse free-energy perturbation averages. The Journal of Chemical Physics, 118, 2977.
  76. Singh, J. K., Kofke, D. A., & Errington, J. R. (2003). Surface tension and vapor–liquid phase coexistence of the square-well fluid. The Journal of Chemical Physics, 119, 3405.
  77. Singh, J. K., & Errington, J. R. (2006). Calculation of phase coexistence properties and surface tensions of n-alkanes with grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling. The Journal of Physical Chemistry B, 110(3), 1369–1376.
  78. Singh, J. K., & Kofke, D. A. (2004). Mayer sampling: Calculation of cluster integrals using free-energy perturbation methods. Physical Review Letters, 92(22), 220601.
  79. Benjamin, K. M., Singh, J. K., Schultz, A. J., & Kofke, D. A. (2007). Higher-order virial coefficients of water models. The Journal of Physical Chemistry B, 111(39), 11463–11473.
  80. Singh, J. K., & Kofke, D. A. (2004). Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties. The Journal of Chemical Physics, 121, 9574.
  81. Singh, J. K., & Kwak, S. K. (2007). Surface tension and vapor-liquid phase coexistence of confined square-well fluid. The Journal of Chemical Physics, 126, 024702.
  82. Singh, J., & Sharma, A. (2000). Self-organization in unstable thin liquid films: dynamics and patterns in systems displaying a secondary minimum. Journal of Adhesion Science and Technology, 14(2), 145–166.
  83. Singh, J. K., & Kofke, D. A. (2004). Molecular Simulation Study of the Vapor–Liquid Interfacial Behavior of a Dimer-forming Associating Fluid. Molecular Simulation, 30(6), 343–351.
  84. Singh, S. K., Sinha, A., Deo, G., & Singh, J. K. (2009). Vapor- Liquid Phase Coexistence, Critical Properties, and Surface Tension of Confined Alkanes. The Journal of Physical Chemistry C, 113(17), 7170–7180.
  85. Singh, J. K., Adhikari, J., & Kwak, S. K. (2006). Vapor-liquid phase coexistence curves for Morse fluids. Fluid Phase Equilibria, 248(1), 1–6.
  86. Singh, J. K., Sarma, G., & Kwak, S. K. (2008). Thin-thick surface phase coexistence and boundary tension of the square-well fluid on a weak attractive surface. The Journal of Chemical Physics, 128, 044708.
  87. Singh, J. K. (2009). Surface tension and vapour–liquid phase coexistence of variable-range hard-core attractive Yukawa fluids. Molecular Simulation, 35(10-11), 880–887.
  88. Jana, S., Singh, J. K., & Kwak, S. K. (2009). Vapor-liquid critical and interfacial properties of square-well fluids in slit pores. The Journal of Chemical Physics, 130, 214707.
  89. Cummings, P. T., Docherty, H., Iacovella, C. R., & Singh, J. K. (2010). Phase transitions in nanoconfined fluids: The evidence from simulation and theory. AIChE Journal, 56(4), 842–848.
  90. Naresh, D. J., & Singh, J. K. (2009). Virial coefficients of hard-core attractive Yukawa fluids. Fluid Phase Equilibria, 285(1-2), 36–43.
  91. Singh, S. K., Saha, A. K., & Singh, J. K. (2010). Molecular Simulation Study of Vapor- Liquid Critical Properties of a Simple Fluid in Attractive Slit Pores: Crossover from 3D to 2D. The Journal of Physical Chemistry B, 114(12), 4283–4292.
  92. Naresh, D. J., & Singh, J. K. (2009). Virial coefficients and inversion curve of simple and associating fluids. Fluid Phase Equilibria, 279(1), 47–55.
  93. Saha, A. K., Singh, S. P., Singh, J. K., & Kwak, S. K. (2009). Quasi-2D and prewetting transitions of square-well fluids on a square-well substrate. Molecular Physics, 107(20), 2189–2200.
  94. Singh, J. K., & Kofke, D. A. (2005). Molecular simulation study of the effect of pressure on the vapor-liquid interface of the square-well fluid. Langmuir, 21(9), 4218–4226.
  95. Kwak, S. K., Singh, J. K., & Adhikari, J. (2007). Molecular simulation study of vapor-liquid equilibrium of morse fluids. Chemical Product and Process Modeling, 2(3), 8.
  96. Singh, J. K., Adhikari, J., & Kwak, S. K. (2007). Interfacial properties of Morse fluids. Molecular Physics, 105(8), 981–987.
  97. Huang, H. C., Kwak, S. K., & Singh, J. K. (2009). Characterization of fluid-solid phase transition of hard-sphere fluids in cylindrical pore via molecular dynamics simulation. The Journal of Chemical Physics, 130, 164511.
  98. Kwak, S. K., Cahyana, Y., & Singh, J. K. (2008). Characterization of mono-and divacancy in fcc and hcp hard-sphere crystals. The Journal of Chemical Physics, 128(13), 134514.
  99. Huang, H. C., Chen, W. W., Singh, J. K., & Kwak, S. K. (2010). Direct determination of fluid-solid coexistence of square-well fluids confined in narrow cylindrical hard pores. The Journal of Chemical Physics, 132, 224504.
  100. Khan, S., & Singh, J. K. (2010). Prewetting transitions of one site associating fluids. The Journal of Chemical Physics, 132, 144501.
  101. Dutta, R. C., Khan, S., & Singh, J. K. (2011). Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study. Fluid Phase Equilibria, 302(1-2), 310–315.
  102. Srivastava, R., Docherty, H., Singh, J. K., & Cummings, P. T. (2010). Phase Transitions of Water in Graphite and Mica Pores. The Journal of Physical Chemistry C.
  103. Ghosh, A., Patra, T. K., Kant, R., Singh, R. K., Singh, J. K., & Bhattacharya, S. (2011). Surface electrophoresis of ds-DNA across orthogonal pair of surfaces. Applied Physics Letters, 98, 164102.
  104. Singh, S. K., & Singh, J. K. (2011). Effect of pore morphology on vapor–liquid phase transition and crossover behavior of critical properties from 3D to 2D. Fluid Phase Equilibria, 300(1), 182–187.
  105. Khan, S., & Singh, J. K. (2011). Surface Phase Transition of Associating Fluids on Functionalized Surfaces. The Journal of Physical Chemistry C.
  106. Sachdeva, S., Ram, R. P., Singh, J. K., & Kumar, A. (2008). Synthesis of anion exchange polystyrene membranes for the electrolysis of sodium chloride. AIChE Journal, 54(4), 940–949.
  107. Kumar, A. N., & Singh, J. K. (2008). The effects of interaction range, porosity and molecular association on the phase equilibrium of a fluid confined in a disordered porous media. Molecular Physics, 106(19), 2277–2288.
  108. Singh, S. K., Khan, S., Jana, S., & Singh, J. K. (2011). Vapour–liquid phase equilibria of simple fluids confined in patterned slit pores. Molecular Simulation, 37(05), 350–360.
  109. Singh, S. K., Singh, J. K., Kwak, S. K., & Deo, G. (2010). Phase transition and crossover behavior of colloidal fluids under confinement. Chemical Physics Letters, 494(4-6), 182–187.
  110. Metya, A. K., Hens, A., & Singh, J. K. (2012). Molecular dynamics study of vapor–liquid equilibria and transport properties of sodium and lithium based on EAM potentials. Fluid Phase Equilibria, 313, 16–24.
  111. Singh, S. P., Singh, J. K., & Sharma, A. (2011). Investigating Bridge-Like Structures in a Square-Well Binary Mixture Using Nvt Monte Carlo Simulation. Issues, 1(2), 329–333.
  112. Singh, J. K. (2010). Molecular Simulation: Can it Help in the Development of Micro and Nano Devices? In Microfluidics and Microfabrication (pp. 309–331). Springer, Boston, MA.
  113. Bhateja, A., Singh, J. K., & Sharma, I. (2009). Axial segregation in horizontally vibrated granular materials: A numerical study. KSCE Journal of Civil Engineering, 13(4), 289–296.
  114. Gazali, P., Kwak, S. K., & Singh, J. K. (2008). Interface mixing behaviour of Lennard–Jones FCC (100) thin film. Molecular Physics, 106(21-23), 2417–2423.
  115. Boda, A., De, S., Ali, S. M., Tulishetti, S., Khan, S., & Singh, J. K. (2012). From microhydration to bulk hydration of Sr2+ metal ion: DFT, MP2 and molecular dynamics study. Journal of Molecular Liquids, 172, 110–118.
  116. Singh, S. P., Singh, J. K., & Sharma, A. (2013). Adsorption of gas-like molecules to self-aligned square-well fluid channels under confinement of chemically patterned substrates. Applied Nanoscience, 3(3), 179–187.
  117. Khan, S., Bhandary, D., & Singh, J. K. (2012). THERMODYNAMICS 2011 CONFERENCE. Molecular Physics, 1, 8.
  118. Srivastava, R., Singh, J. K., & Cummings, P. T. (2012). Effect of electric field on water confined in graphite and mica pores. The Journal of Physical Chemistry C, 116(33), 17594–17603.
  119. Patra, T. K., Hens, A., & Singh, J. K. (2012). Vapor-liquid phase coexistence and transport properties of two-dimensional oligomers. The Journal of Chemical Physics, 137(8), 084701.
  120. Singh, S. K., & Singh, J. K. (2013). A comparative study of critical temperature estimation of atomic fluid and chain molecules using fourth-order Binder cumulant and simplified scaling laws. Molecular Simulation, 39(2), 154–159.
  121. Kwak, S. K., & Singh, J. K. (2012). 9 Solid–Liquid Phase Transition. Molecular Modeling for the Design of Novel Performance Chemicals and Materials, 269.
  122. Dutta, R. C., Khan, S., & Singh, J. K. (2012). Corrigendum to:“Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study”[Fluid Phase Equilib. 302 (2011) 310–315]. Fluid Phase Equilibria, (334), 205.
  123. Sharma, A. K., Khare, P., Singh, J. K., & Verma, N. (2013). Preparation of novel carbon microfiber/carbon nanofiber-dispersed polyvinyl alcohol-based nanocomposite material for lithium-ion electrolyte battery separator. Materials Science and Engineering: C, 33(3), 1702–1709.
  124. Khan, S., & Singh, J. K. (2012). of Wetting Transitions on Novel Materials. Molecular Modeling for the Design of Novel Performance Chemicals and Materials, 219.
  125. Das, C. K., & Singh, J. K. (2013). Melting transition of confined Lennard-Jones solids in slit pores. Theoretical Chemistry Accounts, 132(4), 1351.
  126. Patra, T. K., & Singh, J. K. (2013). Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. agglomeration. The Journal of Chemical Physics, 138(14), 144901.
  127. Kofke, D. A., & Singh, J. K. (2003). Effect of molecular association on vapor-liquid surface tension. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (Vol. 226, pp. U401–U401). AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA.
  128. Rahimi, M., Singh, J. K., Babu, D. J., Schneider, J. J., & Müller-Plathe, F. (2013). Understanding carbon dioxide adsorption in carbon nanotube arrays: molecular simulation and adsorption measurements. The Journal of Physical Chemistry C, 117(26), 13492–13501.
  129. Bhateja, A., Sharma, I., & Singh, J. K. (2013). Axial segregation of horizontally vibrated binary granular mixtures in an offset-Christmas tree channel. In AIP Conference Proceedings (Vol. 1542, pp. 105–108). AIP.
  130. Khan, S., & Singh, J. K. (2014). Wetting transition of nanodroplets of water on textured surfaces: a molecular dynamics study. Molecular Simulation, 40(6), 458–468.
  131. Das, C. K., & Singh, J. K. (2013). Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid. The Journal of Chemical Physics, 139(17), 174706.
  132. Patra, T. K., & Singh, J. K. (2014). Polymer directed aggregation and dispersion of anisotropic nanoparticles. Soft Matter, 10(11), 1823–1830.
  133. Pawar, H., Singh, S., Sonar, P., Bhateja, A., Sharma, I., & Singh, J. K. (2013). How Real are Virtual Rubble Piles? In Workshop on Planetesimal Formation and Differentiation (Vol. 1768, p. 8038).
  134. Singh, J. K., & Müller-Plathe, F. (2014). On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics. Applied Physics Letters, 104(2), 021603.
  135. Metya, A. K., Khan, S., & Singh, J. K. (2014). Wetting transition of the ethanol–water droplet on smooth and textured surfaces. The Journal of Physical Chemistry C, 118(8), 4113–4121.
  136. Bhandary, D., Khan, S., & Singh, J. K. (2014). Structure and dynamics of n-alkanol monolayers on a mica surface. The Journal of Physical Chemistry C, 118(13), 6809–6819.
  137. Das, C. K., & Singh, J. K. (2014). Melting transition of Lennard-Jones fluid in cylindrical pores. The Journal of Chemical Physics, 140(20), 204703.
  138. Patra, T. K., & Singh, J. K. (2014). Localization and stretching of polymer chains at the junction of two surfaces. The Journal of Chemical Physics, 140(20), 204909.
  139. Bhandary, D., Srivastava, K., Srivastava, R., & Singh, J. K. (2014). Effects of electric field on the vapor–liquid equilibria of nanoconfined methanol and ethanol. Journal of Chemical & Engineering Data, 59(10), 3090–3097.
  140. Kumar, U., Metya, A. K., Ramakrishnan, N., & Singh, J. K. (2014). A Study of Transport Properties and Stress Analysis Using Atomistic and Macro Simulations for Lithium-Ion Batteries. Journal of The Electrochemical Society, 161(9), A1453–A1460.
  141. Das, C. K., & Singh, J. K. (2014). Oscillatory melting temperature of stockmayer fluid in slit pores. The Journal of Physical Chemistry C, 118(36), 20848–20857.
  142. Sahu, P., Ali, S. M., & Singh, J. K. (2014). Structural and dynamical properties of Li+-dibenzo-18-crown-6 (DB18C6) complex in pure solvents and at the aqueous-organic interface. Journal of Molecular Modeling, 20(9), 2413.
  143. Patra, T. K., Katiyar, P., & Singh, J. K. (2015). Substrate directed self-assembly of anisotropic nanoparticles. Chemical Engineering Science, 121, 16–22.
  144. Sharma, A., Namsani, S., & Singh, J. K. (2015). Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores. Molecular Simulation, 41(5-6), 414–422.
  145. Sonar, P. R., Bhateja, A., Sharma, I., & Singh, J. K. Gravity driven granular flow on a floating inclined plane.
  146. Bhateja, A., Singh, J. K., & Sharma, I. Scaling of granular temperature in vibrated granular media.
  147. Ramı́rez Rafael, Singh, J. K., Müller-Plathe, F., & Böhm, M. C. (2014). Ice and water droplets on graphite: A comparison of quantum and classical simulations. The Journal of Chemical Physics, 141(20), 204701.
  148. Velachi, V., Bhandary, D., Singh, J. K., & Cordeiro, M. N. D. S. (2015). Structure of mixed self-assembled monolayers on gold nanoparticles at three different arrangements. The Journal of Physical Chemistry C, 119(6), 3199–3209.
  149. Singh, J. K. (2015). CONFINED FLUIDS. TAYLOR & FRANCIS LTD 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND.
  150. Singh, J. K. A Simplified SAFT Equation of State for Associating And Non-Associating Compounds and Mixtures (PhD thesis). Indian Institute of Technology, Kanpur.
  151. Singh, S. K., Jana, S., Singh, J. K., & Kwak, S. K. (2008). Vapor Liquid Surface Tension of Variable Square-Well Fluids and Normal Alkanes in Slit Pores. In The 2008 Annual Meeting.
  152. Kwak, S. K., & Singh, J. K. (2005). Bulk and Interfacial Properties of Simple Confined Fluids. In American Institute of Chemical Engineers annual meeting, USA.
  153. Khan, S., Bhandary, D., & Singh, J. K. (2012). Surface phase transitions of multiple-site associating fluids. Molecular Physics, 110(11-12), 1241–1248.
  154. Huang, H. C., Singh, J. K., Lee, J.-M., & Kwak, S. K. (2012). Confining effect of carbon-nanotube configuration on phase behavior of hard-sphere fluid. Fluid Phase Equilibria, 318, 19–24.
  155. Kumar, U., Metya, A., & Singh, J. K. Study of Transport Properties and Stress Analysis Using Macro and Atomistic Simulations for Lithium-Based Rechargeable Batteries.
  156. Singh, J. K., & Saha, A. (2008). Surface Phase Morphological Transitions on Functional Surfaces. In American institute of chemical engineers annual meeting, USA.
  157. Singh, J. K. (2011). Surface phase transitions of patchy particles. Nanoparticle Assembly: From Fundamentals to Applications, 49.
  158. Kwak, S. K., Huang, H., & Singh, J. K. (2008). Structure, Fluid-Solid Coexistence and Phase Transition of Model Fluids In Cylindrical Pore. In American institute of chemical engineers annual meeting, USA.
  159. Singh, S. K., Bandyopadhayaya, R., & Singh, J. K. (2009). Significance of Pore Size and Porosity of Mesoporous Materials over its Surface Area for Separation of Vegetable Oil from an Aqueous Solution. Separation Processes: Emerging Technologies for Sustainable Development, 80.
  160. Dahm, K. D., & Visco, D. P. (2014). Fundamentals of Chemical Engineering Thermodynamics SI Edition. Cengage Learning.
  161. Singh, J. K., Docherty, H., & Cummings, P. T. (2011). Phase Transition under Confinement. In Computational Nanoscience (pp. Chapter–4).
  162. Namsani, S., Nair, N. N., & Singh, J. K. (2015). Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles. Journal of Computational Chemistry, 36(15), 1176–1186.
  163. Singh, J. K. Metya, A., IIT Kanpur Khan, S., Indian Institute of Technology Kanpur.
  164. Patra, T. K., Khan, S., Srivastava, R., & Singh, J. K. (2015). Understanding Wetting Transitions Using Molecular Simulation. In Nanoscale and Microscale Phenomena (pp. 139–166). Springer, New Delhi.
  165. Rahimi, M., Singh, J. K., & Müller-Plathe, F. (2015). CO2 adsorption on charged carbon nanotube arrays: A possible functional material for electric swing adsorption. The Journal of Physical Chemistry C, 119(27), 15232–15239.
  166. Anitha, K., Namsani, S., & Singh, J. K. (2015). Removal of heavy metal ions using a functionalized single-walled carbon nanotube: a molecular dynamics study. The Journal of Physical Chemistry A, 119(30), 8349–8358.
  167. Bose, A., Metya, A. K., & Singh, J. K. (2015). Surface effect on the electromelting behavior of nanoconfined water. Physical Chemistry Chemical Physics, 17(35), 23147–23154.
  168. Namsani, S., & Singh, J. K. (2016). Dewetting dynamics of a gold film on graphene: implications for nanoparticle formation. Faraday Discussions, 186, 153–170.
  169. Rahimi, M., Babu, D. J., Singh, J. K., Yang, Y.-B., Schneider, J. J., & Müller-Plathe, F. (2015). Double-walled carbon nanotube array for CO2 and SO2 adsorption. The Journal of Chemical Physics, 143(12), 124701.
  170. Verma, N., Singh, J. K., & Sharma, A. K. (2015, September). Polymeric nanocomposites and methods for their preparation and use.
  171. Katiyar, P., Patra, T. K., Singh, J. K., Sarkar, D., & Pramanik, A. (2016). Understanding adsorption behavior of silica nanoparticles over a cellulose surface in an aqueous medium. Chemical Engineering Science, 141, 293–303.
  172. Rahimi, M., Singh, J. K., & Müller-Plathe, F. (2016). Adsorption and separation of binary and ternary mixtures of SO 2, CO 2 and N 2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations. Physical Chemistry Chemical Physics, 18(5), 4112–4120.
  173. Bhandary, D., Benková, Z., Cordeiro, M. N. D. S., & Singh, J. K. (2016). Molecular dynamics study of wetting behavior of grafted thermo-responsive PNIPAAm brushes. Soft Matter, 12(12), 3093–3102.
  174. Yang, Y.-B., Rahimi, M., Singh, J. K., Böhm, M. C., & Müller-Plathe, F. (2016). Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models. The Journal of Physical Chemistry C, 120(14), 7510–7521.
  175. Rai, B. (2012). Molecular modeling for the design of novel performance chemicals and materials.
  176. Bhateja, A., Sharma, I., & Singh, J. K. (2016). Scaling of granular temperature in vibro-fluidized grains. Physics of Fluids, 28(4), 043301.
  177. Som, M., Majumdar, S., Bachhar, N., Kumaraswamy, G., Kumar, G. V. P., Manoharan, V. N., … others. (2016). Synthesis of Nanoparticle Assemblies: general discussion. Faraday Discussions, 186, 123–152.
  178. Kumaraswamy, G., Manoharan, V. N., Singh, J., Bachhar, N., Kulkarni, S., Bandyopadhyay, R., … others. (2016). Modeling and Theory: general discussion. Faraday Discussions, 186, 371–398.
  179. Halder, P., Maurya, M., Jain, S. K., & Singh, J. K. (2016). Understanding adsorption of CO 2, N 2, CH 4 and their mixtures in functionalized carbon nanopipe arrays. Physical Chemistry Chemical Physics, 18(20), 14007–14016.
  180. Kommu, A., Namsani, S., & Singh, J. K. (2016). Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study. RSC Advances, 6(68), 63190–63199.
  181. Biswal, N. R., Rangera, N., & Singh, J. K. (2016). Effect of different surfactants on the interfacial behavior of the n-hexane–water system in the presence of silica nanoparticles. The Journal of Physical Chemistry B, 120(29), 7265–7274.
  182. Velachi, V., Bhandary, D., Singh, J. K., & Cordeiro, M. N. D. S. (2016). Striped gold nanoparticles: new insights from molecular dynamics simulations. The Journal of Chemical Physics, 144(24), 244710.
  183. Metya, A. K., Singh, J. K., & Müller-Plathe, F. (2016). Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states. Physical Chemistry Chemical Physics, 18(38), 26796–26806.
  184. Singh, A. K., & Singh, J. K. (2016). Fabrication of zirconia based durable superhydrophobic–superoleophilic fabrics using non fluorinated materials for oil–water separation and water purification. RSC Advances, 6(105), 103632–103640.
  185. Biswal, N. R., & Singh, J. K. (2016). Interfacial behavior of nonionic Tween 20 surfactant at oil–water interfaces in the presence of different types of nanoparticles. RSC Advances, 6(114), 113307–113314.
  186. Maurya, M., & Singh, J. K. (2017). A grand canonical Monte Carlo study of SO2 capture using functionalized bilayer graphene nanoribbons. The Journal of Chemical Physics, 146(4), 044704.
  187. Bhandary, D., Valechi, V., Cordeiro, M. N. D. S., & Singh, J. K. (2017). Janus gold nanoparticles from nanodroplets of alkyl thiols: A molecular dynamics study. Langmuir, 33(12), 3056–3067.
  188. Kommu, A., & Singh, J. K. (2017). Separation of ethanol and water using graphene and hexagonal boron nitride slit pores: a molecular dynamics study. The Journal of Physical Chemistry C, 121(14), 7867–7880.
  189. Horsch, M. T., Becker, S., Heier, M., Singh, J. K., Diewald, F., Müller, R., … Hasse, H. (2017). Reexamination of Tolman’s law and the Gibbs adsorption equation for curved interfaces. ArXiv Preprint ArXiv:1703.08719.
  190. Horsch, M. T., Glass, C. W., Neumann, P., & Singh, J. K. (2016). HiPC 2016 Workshop 3: Workshop on High Performance Computing and Big Data in Molecular Engineering (HBME). In High Performance Computing Workshops (HiPCW), 2016 IEEE 23rd International Conference on (pp. 128–129). IEEE.
  191. Bhateja, A., Sharma, I., & Singh, J. K. APS Members.
  192. Singh, A. K., & Singh, J. K. (2017). Fabrication of durable super-repellent surfaces on cotton fabric with liquids of varying surface tension: Low surface energy and high roughness. Applied Surface Science, 416, 639–648.
  193. Singh, A. K., & Singh, J. K. (2017). Fabrication of durable superhydrophobic coatings on cotton fabrics with photocatalytic activity by fluorine-free chemical modification for dual-functional water purification. New Journal of Chemistry, 41(11), 4618–4628.
  194. Bhateja, A., Sharma, I., & Singh, J. K. (2017). Segregation physics of a macroscale granular ratchet. Physical Review Fluids, 2(5), 052301.
  195. Katiyar, P., & Singh, J. K. (2017). A coarse-grain molecular dynamics study of oil–water interfaces in the presence of silica nanoparticles and nonionic surfactants. The Journal of Chemical Physics, 146(20), 204702.
  196. Peng, X., Jain, S. K., & Singh, J. K. (2017). Adsorption and Separation of N2/CH4/CO2/SO2 Gases in Disordered Carbons obtained using Hybrid Reverse Monte Carlo Simulations. The Journal of Physical Chemistry C, 121(25), 13457–13473.
  197. Kumari, V., Singh, J., Bhateja, A., & Sharma, I. Equilibrium shapes of rotating self-gravitating asteroids.
  198. Rahimi, M., Babu, D. J., Singh, J. K., Yang, Y.-B., Schneider, J. J., & Müller-Plathe, F. (2015). Erratum:“Double-walled carbon nanotube array for CO2 and SO2 adsorption”[J. Chem. Phys. 143, 124701 (2015)]. The Journal of Chemical Physics, 143(16), 169901.
  199. Namsani, S., Gahtori, B., Auluck, S., & Singh, J. K. (2017). An interaction potential to study the thermal structure evolution of a thermoelectric material: β-Cu2Se. Journal of Computational Chemistry, 38(25), 2161–2170.
  200. Sonar, P., Sharma, I., & Singh, J. (2017). Granular flow down a flexible inclined plane. In EPJ Web of Conferences (Vol. 140, p. 03074). EDP Sciences.
  201. Sonar, P. R., Bhateja, A., Sharma, I., & Singh, J. K. (2015). GRAVITY DRIVEN GRANULAR FLOWS OVER A FLEXIBLE BASE. In Advanced Problems in Mechanics 2015 (pp. 104–105).
  202. Singh, J. K. (2016). Chemical modelling of fluids near surfaces. Chemical Modelling, 13, 72.
  203. Srivastava, R., Kommu, A., Sinha, N., & Singh, J. K. (2017). Removal of arsenic ions using hexagonal boron nitride and graphene nanosheets: a molecular dynamics study. Molecular Simulation, 43(13-16), 985–996.
  204. Sinha, N., & Singh, J. K. (2017). Effect of nanoparticles on vapour-liquid surface tension of water: A molecular dynamics study. Journal of Molecular Liquids, 246, 244–250.
  205. Singh, A. K., Ketan, K., & Singh, J. K. (2017). Simple and green fabrication of recyclable magnetic highly hydrophobic sorbents derived from waste orange peels for removal of oil and organic solvents from water surface. Journal of Environmental Chemical Engineering, 5(5), 5250–5259.
  206. Namsani, S., Auluck, S., & Singh, J. K. (2017). Thermal conductivity of thermoelectric material β-Cu2Se: Implications on phonon thermal transport. Applied Physics Letters, 111(16), 163903.
  207. Kommu, A., Velachi, V., Cordeiro, M. N. D. S., & Singh, J. K. (2017). Removal of Pb (II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study. The Journal of Physical Chemistry A, 121(48), 9320–9329.
  208. Sappidi, P., Namsani, S., Ali, S. M., & Singh, J. K. (2018). Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study. The Journal of Physical Chemistry B, 122(3), 1334–1344.
  209. Namsani, S., & Singh, J. K. (2018). Enhancement of Thermal Energy Transport across the Gold–Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study. The Journal of Physical Chemistry C, 122(4), 2113–2121.
  210. Metya, A. K., & Singh, J. K. (2018). Nucleation of Aqueous Salt Solutions on Solid Surfaces. The Journal of Physical Chemistry C, 122(15), 8277–8287.
  211. Katiyar, P., & Singh, J. K. (2018). The effect of ionisation of silica nanoparticles on their binding to nonionic surfactants in oil–water system: an atomistic molecular dynamic study. Molecular Physics, 1–10.
  212. Bichoutskaia, E. (2011). Computational nanoscience. Royal Society of Chemistry.
  213. Majumdar, S., Maurya, M., & Singh, J. K. (2018). Adsorptive separation of CO2 from multicomponent mixtures of flue gas in carbon nanotube arrays: A grand canonical Monte Carlo study. Energy & Fuels, 32(5), 6090–6097.
  214. Shevkunov, S. V., & Singh, J. K. (2018). Bicanonical ensemble Monte Carlo simulation of water condensation in the field of crystal lattice defects. Journal of Molecular Liquids, 264, 150–164.
  215. Xuan, P., Jain, S., Singh, J. K., Liu, A., & Jin, Q. (2018). Formation Patterns of Water Clusters in CMK-3 and CMK-5 Mesoporous Carbons: A Computational Recognition Study. Physical Chemistry Chemical Physics.
  216. Maurya, M., & Singh, J. K. (2018). Treatment of Flue Gas Using Graphene Sponge: A Simulation Study. The Journal of Physical Chemistry C.
  217. Singh, J. K., & Verma, N. (2019). Aqueous Phase Adsorption: Theory, Simulations, and Experiments. Taylor & Francis, CRC Press.
  218. Singh, J. K. (2000). Department of Chemical Engineering. IIT Kanpur, Raghvend@ Iitk. Ac. In.
  219. Metya, A. K., & Singh, J. K. (2018). Ice Nucleation on a Graphite Surface in the Presence of Nanoparticles. The Journal of Physical Chemistry C, 122(33), 19056–19066.
  220. Sappidi, P., Mir, S. H., & Singh, J. K. (2018). 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. Journal of Molecular Liquids.
  221. Metya, A. K., & Singh, J. K. (2018). Ice adhesion mechanism on lubricant-impregnated surfaces using molecular dynamics simulations. Molecular Simulation, 1–9.
  222. Singh, S. K., & Singh, J. K. (2012). Molecular Modeling of Capillary Condensation in Porous Materials. In Molecular Modeling for the Design of Novel Performance Chemicals and Materials (pp. 251–275). CRC Press.
  223. Kwak, S. K., & Singh, J. K. (2012). Solid–Liquid Phase Transition under Confinement. In Molecular Modeling for the Design of Novel Performance Chemicals and Materials (pp. 276–293). CRC Press.