Publications

  1. Super-resolution Stimulated Emission Depletion-Fluorescence Correlation Spectroscopy Reveals Nanoscale Membrane Reorganization Induced by Pore-Forming Proteins, Nirod Kumar Sarangi, Ilanila I. P, K. G. Ayappa, Sandhya. S. Visweswariah and Jaydeep Kumar Basu , Langmuir,(2016).

  2. pH controlled gating of toxic protein pores by dendrimers, Taraknath Mandal, Subbarao Kanchi, Ganapathy Ayappa and Prabal Kumar Maiti, Nanoscale,8,13045 (2016).

  3. Structure and Dynamics of Octamethylcyclotetrasiloxane Confined between Mica Surfaces, V Vadhana and K. G. Ayappa, Journal of Physical Chemistry B,120(11),2951–2967(2016).

  4. Molecular Dynamics Study of the Structure, Flexibility and Hydrophilicity of PETIM Dendrimers: A Comparison with PAMAM Dendrimers, Kanchi Subbarao, Suresh Gorle, Priyakumar, U. Deva, K. G. Ayappa and Prabal K Maiti,Journal of Physical Chemistry B, DOI: 10.1021/acs.jpcb.5b07124 (2015).

  5. Estimation of Activation Energy for Electroporation and Pore Growth Rate in Liquid Crystalline and Gel Phases of Lipid Bilayers using Molecular Dynamics Simulations , Amit Kumar Majhi, Subbarao Kanchi, V. Venkataraman, K.G.Ayappa,and Prabal K. Maiti, Soft Matter,11,8632-8640(2015).

  6. Effect of Functional Groups on Separating Carbon Dioxide from CO2/N2 Gas Mixtures Using EdgeFunctionalized Graphene Nano-ribbons, Tonnishtha Das Gupta, Sudeep Punnathan, K.G. Ayappa, Invited Article, Danckwerts Special Issue,Chemical Engineering Science, 121, 279-291(2015).

  7. A new microscopic insight into membrane penetration and reorganization by PETIM dendrimers, R. Bhattacharya, Subbarao Kanchi, C. Roobala, A. Lakshminarayanan, Oliver H. Seeck, Prabal K. Maiti, K. G. Ayappa, N. Jayaraman and J. K. Basu,Soft Matter, 10, 7577-7587(2014).

  8. Laterally structured ripple and square phases with one and two dimensional thickness modulations in a model bilayer system, Ananya Debnath, Foram Thakkar, Prabal K Maiti, V. Kumaran and K.G. Ayappa, Soft Matter, 10, 7630-7637(2014).

  9. Evaluating Methane Storage Targets: From Powder Samples to Onboard Storage, B. P. Prajwal and K. G. Ayappa, Adsorption,769–776 (2014).

  10. Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory Study, Debosruti Dutta, Brandon C. Wood, Shreyas Y. Bhide, K. Ganapathy Ayappa and Shobhana Narasimhan, Journal of Physical Chemistry C, 118, 7741-7750 (2014).

  11. Influence of Exhaust Gas Heating and L/D Ratios on the Discharge Efficiencies for an Activated Carbon Natural Gas Storage System, P. K. Sahoo, B. P. Prajwal, Siva Kalyan Dasetty, M. John , B. L. Newalkar, N. V. Choudary and K. G. Ayappa, Applied Energy, 15,190–203 (2014).

  12. Lysis Dynamics and Membrane Oligomerization Pathways for Cytolysin A (ClyA) Pore Forming Toxin, M. S. Vaidyanathan, Pradeep Sathyanarayana, Prabal K.Maiti, Sandhya S. Visweswariah, and K.G. Ayappa, RSC Advances, 4, 4930-4942 (2014).

  13. Corrections to Filling Characteristics for an Activated Carbon Based Adsorbed Natural Gas Storage System, Pradeepta K. Sahoo, Mathew John, Bharat L. Newalkar, N. V. Choudhary and K. G. Ayappa, Ind. Eng. Chem. Res., 53, 4522–4523 (2014).

  14. Simulation of Influence of Bilayer Melting on Dynamics and Thermodynamics of Water, Ananya Debnath, Prabal Maiti, K. G. Ayappa, Physical Review Letters, 110, 018303, (2013).

  15. Adsorption on edge functionalized bilayer graphene nanoribbons: Assessing the role of functional groups on methane uptake, Vinay Kandagal, Amar Deep Pathak, K. G. Ayappa, and Sudeep Punnathanam, Journal of Physical Chemistry C, 116, 23394-23403 (2012).

  16. Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study, Brandon C. Wood1, Shreyas Y. Bhide, Debosruti Dutta, Vinay S. Kandagal, Amar Deep Pathak, Sudeep N. Punnathanam, K. G. Ayappa, and Shobhana Narasimhan, J. Chem. Phys. 137, 054702 (2012).

  17. Non-monotonic, distance-dependent relaxation of water in reverse micelles: Propagation of surface induced frustration along hydrogen bond networks, Rajib Biswas, Tamaghna Chakraborti, Biman Bagchi, and K. G. Ayappa, J. Chem. Phys. 137, 014515 (2012).

  18. Confined fluids in a Janus pore: influence of surface asymmetry on structure and solvation forces, Ateeque Malani and K. G. Ayappa, Molecular Simulation, DOI:10.1080/08927022.2012.696111 (2012).

  19. Relaxation and jump dynamics of water at the mica interface, Ateeque Malani and K. G. Ayappa, J. Chem. Phys. 136, 194701 (2012).

  20. Glassy dynamics in a confined monatomic fluid, S. H. Krishnan and K. G. Ayappa, Phys. Rev. E 86, 011504 (2012).

  21. Filling Characteristics for an Activated Carbon Based Adsorbed Natural Gas Storage System, Pradeepta K. Sahoo, Mathew John, Bharat L. Newalkar, N. V. Choudhary and K. G. Ayappa, In Press, I & EC Research (2011).

  22. Verifying Scalings for Bending Rigidity of Bilayer Membranes using Mesoscale Models, Foram M. Thakkar, Prabal K. Maiti, V. Kumaran and K. G. Ayappa, Soft Matter, DOI 10.1039/C0SM00876A (2011).
    http://pubs.rsc.org/en/Content/ArticleLanding/2011/SM/c0sm00876a

  23. Water Entropy and Dynamics in the Hydration Layer of a Bilayer, Ananya Debnath, Biswaroop Mukherjee, K. G. Ayappa, Prabal K. Maiti and Shiang-Tai Lin,Journal of Chemical Physics, 133, 174704-174716 (2010).
    http://jcp.aip.org/resource/1/jcpsa6/v133/i17/p174704_s1

  24. Investigations on the Melting and Bending Modulus of Polymer Grafted Bilayers using Dissipative Particle Dynamics, Foram Thakkar and K. G. Ayappa,Biomicrofluidics, Special Issue on Surface Modification, Wetting, and Biological Interfaces, 4, 032203 (2010).
    http://m.bmf.aip.org/resource/1/biomgb/v4/i3/p032203_s1

  25. Hydration of Ions Under Confinement, Ateeque Malani, K. G. Ayappa and Sohail Murad,Molecular Simulations Special Issue: Recent Developments in Molecular Simulations, 36, 578-579 (2010).
    http://www.mendeley.com/research/hydration-ions-under-confinement/

  26. Combined Atomic Force Microscopy and Modeling Study of the Evolution of Octadecylamine Films on a Mica Surface, K. G. Patil, V. Santhanam, S. K. Biswas and K. G. Ayappa, J. Phys. Chem. C, 114, 3549-3559 (2010).
    http://pubs.acs.org/doi/abs/10.1021/jp9086255

  27. Influence of Polymer Grafting on the Bilayer Gel to Liquid Crystalline Transition, Foram Thakkar and K. G. Ayappa, J. Phys. Chem. B 114, 2738 – 2748 (2010).

  28. Computer Simulation of Liquid Crystals, J. of Indian Institute of Science, A Multidisciplinary Reviews Journal – Special Issue on Liquid Crystals, Prabal K. Maiti, V. Arun Kumar and K. G. Ayappa, 89 (2), 229-241, (2009).

  29. Influence of Hydrophilic Surface Specificity on the Structural Properties of Confined Water, Ateeque Malani, K. G. Ayappa, Sohail Murad, J. Phys. Chem. B, 113, 13825 – 13839 (2009).
    http://pubs.acs.org/doi/abs/10.1021/jp902562v

  30. Influence of Bilayer Composition on the Gel to Liquid Crystalline Transition, Ananya Debnath, K. G. Ayappa, V. Kumaran and Prabal Maiti, J. Phys. Chem. B, 113, 10660-10668 (2009)
    http://pubs.acs.org/doi/abs/10.1021/jp901551d .

  31. Adsorption Isotherms of Water on Mica: Redistribution and Film Growth, Ateeque Malani and K.Ganapathy Ayappa, The Journal of Physical Chemistry B, 113, 1058 – 1067 (2009)
    http://pubs.acs.org/doi/abs/10.1021/jp805730p

  32. Freezing of Fluids Confined between Mica Surfaces, Ayappa, K. G.; Mishra, R. K., J. Phys. Chem. B., 111, 14299-14310 (2007)
    http://pubs.acs.org/doi/full/10.1021/jp0728860

  33. Enhancing the Hydrophobic Effect in Confined Water Nanodrops, Rao, P. V. G.; Gandhi, K. S.; Ayappa, K. G. Langmuir, (Letter), 23, 12795-12798 (2007)

  34. Molecular Simulations: Probing Systems from the Nanoscale to Mesoscale, J. of Indian Institute of Science, A Multidisciplinary Reviews Journal (Invited), K. G. Ayappa, Ateeque Malani, Patil Kalyan and Foram Thakkar, 87, 35-60 (2007).

  35. Using γ distributions to predict self-diffusivities and density of states of fluids confined in carbon nanotubes Vinit Choudhary, K. G. Ayappa, Phys. Chem. Chem. Phys., 16, 1952-1961 (2007).

  36. Self-diffusivity and velocity autocorrelation functions for xenon in NaY using memory kernels, Special Issue: Seventh Liblice Conference on the Statistical Mechanics of Liquids, P. Kharat, S. H. Krishnan; K. G. Ayappa, Molecular Physics, 104, 3809 (2006)

  37. Effect of Confinement on the Hydration and Solubility of NaCl in Water, A. Malani, K. G. Ayappa and S. Murad, Chemical Physics Letters, 431, 88-93 (2006).

  38. A Model for Liquid State Dynamics: Applications to Bulk and Confined Fluids, J. Chem. Phys., S. H. Krishnan and K. G. Ayappa, 124, 144503-1, 144503-16 (2006).

  39. Relaxation and Short Time Dynamics of Bulk Liquids and Fluids Confined in Spherical Cavities and Slit Pores, S. H. Krishnan and K. G. Ayappa, J. Phys. Chem. B, 109, 23237-23249, (2005).

  40. Large Distinct Diffusivity in Binary Mixtures Confined to Zeolite NaY, C. R. Kamala, S. Yashonath and K. G. Ayappa, J. Phys. Chem. B (Letter), 109, 22092-22095 (2005)

  41. A Thermal Study of Accumulation of Conformational Disorders in the Self-Assembled Monolayers of C8 and C18 Alkanethiols on an Au (111) Surface, Prathima N., Harini M., Neeraj Rai, Chandrashekara R. H., Ayappa K.G., Sampath S., Biswas S.K., Langmuir, 21, 2364-2374 (2005).

  42. Solid/Solid Phase Transitions in Confined Thin Films: A Zero Temperature Approach, H. Bock, K. E. Gubbins and K. G. Ayappa, J. Chem. Phys., 122, 094709 (2005)

  43. Ion Exchange and Structure of Water in Reverse Micelles, Sandeep Pal, G. Vishal, K. S. Gandhi and K. G. Ayappa, Langmuir, 21, 767-779 (2005).

  44. Modelling Velocity Autocorrelation Functions for Confined Fluids Using γ Distributions, S. H. Krishnan and K. G. Ayappa, J. Chem. Phys., 121, 3197 (2004).

  45. Solvation Force, Structure and Thermodynamics of Fluids Confined in Geometrically Rough Pores, Chandana Ghatak and K.G. Ayappa, J. Chem. Phys., 120, 9703-9714, (2004).

  46. Distinct Diffusion in Binary Mixtures Confined in Slit Graphite Pores, C. R. Kamala, K. G. Ayappa and S. Yashonath, J. Phys. Chem. B., 108, 4411-4421 (2004)

  47. Molecular Dynamics Simulations of Self-Assembled Alkylthiolate Monolayers (SAMs) on Au (111) Surface, Beena Rai, P. Satish, Chetan P Malhotra, Pradip and K. G. Ayappa, Langmuir, 20, 3138-3144, (2004).

  48. Modeling Velocity Autocorrelation Functions of Confined Fluids: A Memory Function Approach, S. H. Krishnan and K. G. Ayappa, J. Chem. Phys., 118, 690-705 (2003)

  49. The Structure of Frozen Phases in Slit Nanopores: A Grand Canonical Monte Carlo Study, K. G. Ayappa and Chandana Ghatak, J. Chem. Phys., 117, 5373-5384 (2002).

  50. Mutual Diffusion in a Binary Ar-Kr Mixture Confined within Zeolite NaY, C. R. Kamala, S. Yashonath and K. G. Ayappa, Phys. Rev. E., 65, 061202-061214 (2002).

  51. Solid-Solid Transitions in Slit Nanopores, Chandana Ghatak and K. G. Ayappa, Special Issue Journal of Colloids and Surfaces: Indo-French Workshop, Pune, India, ``Advances in the Understanding of Adsorption Phenomena at Solid/Aqueous Solutions Interfaces", 205, 111-117 (2002)


  52. A Fixed Grid Finite Element Based Enthalpy Formulation for Generalized Phase Change Problems: Role of Superficial Mushy Region, Madhuchhanda Bhattacharya, Tanmay Basak and K. G. Ayappa, Int. J. of Heat and Mass Transfer, 45, 4881-4898 (2002).

  53. Role of Length Scales on Microwave Thawing Dynamics of 2D Cylinders, Tanmay Basak and K. G. Ayappa, Int. J. of Heat and Mass Transfer, 45, 4543-4559 (2002).

  54. Microwave Heating in Multiphase Systems: An Evaluation of Series Solutions, K. G. Ayappa and Tirthankar SenGupta, J. of Eng. Math, 44, 155-171 (2002) (Invited Article)..

  55. Solid-Solid Transitions in a Confined Soft Sphere Fluid, Chandana Ghatak and K. G. Ayappa, Phys. Rev. E., 64, 051507 (2001)..

  56. Structural Transitions of Nitrogen Confined in Slit Graphite Pores, J. Kamakshi and K. G. Ayappa, Langmuir, 17, 5245-5255 (2001)

  57. Influence of Internal Convection during Microwave Thawing of Cylinders, Tanmay Basak and K. G. Ayappa, AIChE. J., 47, 835-850 (2001).

  58. Molecular Dynamics Study of Vacancy Diffusion in a Forced Lennard-Jones System, S. Balaji, T. A. Abinandanan, K. G. Ayappa and N. Chandrashekar, Phil. Mag. A., 80, 301-310 (2000).

  59. Statistical Thermodynamics of Lattice Models in Zeolites: Implications of Local vs Global Mean Field Interactions, K. G. Ayappa J. Chem. Phys., 111, 4736-4742 (1999).

  60. Mean Field Lattice Model for Adsorption Isotherms in NaA, K. G. Ayappa, C. R. Kamala, and T. A. Abinandanan, J. Chem. Phys., 110, 8714-8721 (1999).

  61. Resonant Microwave Power Absorption in Slabs, K. G. Ayappa, Journal of Microwave Power and Electromagnetic Energy, 34, 33-41 (1999).

  62. Analysis of Microwave Sintering of Ceramics, Anindita Chatterjee, Tanmay Basak and K. G. Ayappa, AIChE. J., 44, 2302-2311 (1998).

  63. Grand Canonical Monte Carlo Studies of Diatoms in Carbon Nanotubes, Ifadat Ali Khan and K. G. Ayappa, Journal of Chemical Physics, 109, 4576-4586 (1998).

  64. Simulations of Binary Mixture Adsorption in Carbon Nanotubes, Transitions in Adsorbed Fluid Composition, K. G. Ayappa, Langmuir, 14, 880-890 (1998).

  65. Influence of Temperature on Mixture Adsorption in Carbon Nanotubes: A Grand Canonical Monte Carlo Study, K. G. Ayappa, Chemical Physics Letters, 282, 59-63 (1998).

  66. Analysis of Microwave Thawing with the Effective Heat Capacity Method, Tanmay Basak and K. G. Ayappa, AIChE J., 43, 1662-1674 (1997).

  67. Resonant Microwave Power Absorption in Slabs and Cylinders, K. G. Ayappa, S. A. Barringer, H. T. Davis and E. A. Davis, AIChE J., 43, 615-624 (1997).

  68. Modelling Transport Processes During Microwave Heating: A Review, K. G. Ayappa, Reviews in Chemical Engineering, 13, 1-69 (1997).

  69. Binary Fluids in Planar Nanopores: Adsorptive Selectivity, Heat Capacity and Self-Diffusivity, S. A. Somers, K. G. Ayappa, A. V. McCormick and H. T. Davis, Adsorption, 2, 33-40 (1996).

  70. Microwave Heating Temperature Profiles for Thin Slabs Compared with Maxwell's and Lambert's Law Predictions, Barringer S. A., K. G. Ayappa, J. Gordon, K. G. Ayappa and H. T. Davis, J. Food Sci., 60, 1137-1142 (1995).

  71. Power Absorption during Microwave Heating of Emulsions and Layered Systems, Barringer S. A., K. G. Ayappa, E. A. Davis, J. Gordon, and H. T. Davis, J. Food Sci., 60, 1132-1136 (1995).

  72. Effect of Sample Size on Microwave Heating Rate: Oil vs Water, Barringer S. A., E. A. Davis, J. Gordon, K. G. Ayappa and H. T. Davis, AIChE J., 40, 1433-1439 (1994).

  73. On Microwave Driven Convection in a Square Cavity, K. G. Ayappa, S. Brandon, J. J. Derby, H. T. Davis, E. A. Davis and J. Gordon, AIChE J., 40, 1268 (1994).

  74. Influence of Sample Width on Deducing Capillary Pressure Curves with the Centrifuge, Ayappa K. G., H. T. Davis, E. A. Davis, and J. Gordon, Chem. Engng. Sci., 49, 327-333 (1994).

  75. Microwave Thawing of Lossy Dielectric Materials, Pangrle B. P., K. G. Ayappa, E. A. Sutanto, H. T. Davis, E. A. Davis and J. Gordon, Chem. Engng. Comm., 112, 39-53 (1992).

  76. 2-D Finite Element Analysis of Microwave Heating, Ayappa K. G., H. T. Davis, E. A. Davis and J. Gordon, 38, 1577-1592 (1992).

  77. Microwave Thawing of Cylinders, Pangrle B. P., K. G. Ayappa, H. T. Davis, E. A. Davis and J. Gordon, AIChE J., 37, 1789-1800 (1991).

  78. Analysis of Microwave Heating of Materials with Temperature Dependent Properties, Ayappa K. G., H. T. Davis, E.A.Davis and J. Gordon, AIChE J., 37, 313-322 (1991).

  79. Microwave Heating: An Evaluation of Power Formulations, Ayappa K. G., H. T. Davis, G. Crapiste, E. A. Davis and J. Gordon, Chem. Engng. Sci., 46, 1005-1016 (1991).

  80. Capillary Pressure: Centrifuge Method Revisited, Ayappa K. G., H. T. Davis, E. A. Davis and J. Gordon, AIChE J., 35, 365-372 (1989).