PUBLICATIONS
72. Y. Kumar, U. Natarajan, Structure of interpolymer complex between poly(acrylic acid) and poly(ethylene oxide) in aqueous salt solution: A molecular dynamics simulation study, Molecular Simulation, Vol.49, issue 8, 743-757 (2023), DOI:10.1080/08927022.2023.2189982 | https://www.tandfonline.com/doi/full/10.1080/08927022.2023.2189982
71. L. Kunche, U. Natarajan Conformations and solvation of synthetic polymers in water by Generalized-Born implicit solvent molecular dynamics simulations: Stereo-isomers of poly(acrylic acid) and poly(methacrylic acid), Journal of Physical Chemistry-B, (2023) https://pubs.acs.org/articlesonrequest/AOR-FJVZM5YPBF9BTR255DGM , DOI: https://doi.org/10.1021/acs.jpcb.2c06658
70. R. Kurapati, U. Natarajan, The significant role of chemical linkage in solvation of polyurethanes in organic solvents studied by explicit molecular dynamics simulations, Industrial and Engineering Chemistry Research (ACS), vol. 61, issue 45, 16883–16894 (2022) DOI: https://doi.org/10.1021/acs.iecr.2c02421
69. R. Kurapati, U. Natarajan, Tacticity and ionization effects on adsorption behavior of poly(acrylic acid) and poly(methacrylic acid) at CCl4-H2O interface revealed by MD simulations, Industrial and Engineering Chemistry Research (ACS), vol. 61, issue 44, 16500–16516 (2022), DOI: https://pubs.acs.org/doi/10.1021/acs.iecr.2c02416 , https://pubs.acs.org/articlesonrequest/AOR-5NQQRXWYYIKFM8EG3P7F
68. R. Kurapati, U. Natarajan, New insights into adsorption structure and hydration of polymer at oil-water interface obtained by molecular dynamics simulations: isotactic poly(methacrylic acid), Polymer, vol. 260, art 125378 (2022); https://authors.elsevier.com/a/1ftj37NHxJ4XF, DOI: https://doi.org/10.1016/j.polymer.2022.125378
67. A. Yerrayya, U. Natarajan, R. Vinu, Mechanistic Kinetic Analysis of Fast Pyrolysis of Vanillin to Primary Phenols, Frontiers in Energy Research, vol. 10, 13 July 2022 Article 907505 (2022). DOI: http://dx.doi.org/10.3389/fenrg.2022.907505
66. A. Yerrayya, A. Nikunj, P. P. Francis, S. R. Chakravarthy, U. Natarajan, R. Vinu, Optimization of bio-crude yield and its calorific value from hydrothermal liquefaction of bagasse using methanol as co-solvent, Energy, vol 244, Article 123192 (2022). DOI: http://dx.doi.org/10.1016/j.energy.2022.123192
65. S. Pachpinde, M. Hamsa Priya, U. Natarajan Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions, Journal of Molecular Modeling, volume 28, issue 6 (June), Article number151 (2022) DOI: http://dx.doi.org/10.1007/s00894-022-05139-2; http://dx.doi.org/10.1007/s00894-022-05139-2
64. S. Pachpinde, U. Natarajan Conformations, intermolecular structure and hydrogen bond dynamics of neutral and cationic poly(vinyl amine) in aqueous solution, Molecular Simulation, vol. 47(16), pp. 1299-1312 (2022) DOI: http://dx.doi.org/10.1080/08927022.2021.1968389
63. L. Kunche, U. Natarajan Structure and dynamics of aqueous solutions containing poly-(acrylic acid) and non-ionic surfactant octaethylene glycol n-decyl ether (C10E8) aggregates and their complexes investigated by molecular dynamics simulations, Soft Matter, vol. 17(3), pp. 670-687 (2021) DOI: http://dx.doi.org/10.1039/d0sm01322f
62. A. Yerrayya, U. Natarajan, R. Vinu, Production of valuable chemicals and fuel molecules from Lignin via fast pyrolysis: Experimental and theoretical studies using model compounds, in Production of Biofuels and chemicals with pyrolysis, book series Biofuels and Biorefineries (volume 10), pp 77-111, Springer (2020)
61. Y. Kumar, AK. Gupta, U. Natarajan, Conformational and intermolecular structure of stereoregular isomers of Poly(acrylic acid) (PAA) and Na+Poly(acrylate) Polyelectrolyte (Na+-PAA) in dilute aqueous solution: A molecular dynamics simulation study, Molecular Simulation, 46(18), pp. 1483-1499 (2020). DOI: http://dx.doi.org/10.1080/08927022.2020.1846036
60. A. A. Sandilya, U. Natarajan, M. Hamsa Priya, Molecular view into the cyclodextrin cavity: Structure and hydration, ACS Omega, 5(40), pp. 25655-25667 (2020) DOI: https://dx.doi.org/10.1021/acsomega.0c02760; https://pubs.acs.org/toc/acsodf/current
59. L. Kunche, U. Natarajan Structure and dynamics of aqueous solutions containing poly-(acrylic acid) and non-ionic surfactant pentaethylene glycol n-octyl ether (C8E5): A Molecular simulations study, Computational Materials Science, vol. 186, January 2021, article 110043 (2021) DOI: http://dx.doi.org/10.1016/j.commatsci.2020.110043
58. R. Kurapati, U. Natarajan Factors Responsible for the Aggregation of Poly(vinyl alcohol) in Aqueous Solution as Revealed by Molecular Dynamics Simulations, Industrial and Engineering Chemistry Research (ACS), vol. 59(37), pp. 16099-16111 (2020) DOI: http://dx.doi.org/10.1021/acs.iecr.0c02467
57. S. K. Singh, L. Kunche, U. Natarajan Detailed molecular structure of amorphous poly(phenylene oxide) PPO investigated by molecular dynamics simulations, Journal of Macromolecular Science Part B: Physics, vol. 59(12), pp. 796-820 (2020) DOI: http://dx.doi.org/10.1080/00222348.2020.1806579
56. RR. Tiwari, U. Natarajan The critical aliphatic tail-length and organic-modifier hydrophobicity for the formation of PMMA-Montmorillonite Clay nanocomposites: thermodynamics and mechanical properties, Polymer Engineering & Science, 60(7), pp. 1604-1617 (2020) DOI: http://dx.doi.org/10.1002/pen.25405
55. A. Yerrayya, U. Natarajan, R. Vinu, Fast Pyrolysis of guaiacol to simple phenols: Experiments, theory and kinetic model, Chemical Engineering Science, vol. 207(2) 619-630 (2019)
54. AK. Gupta, U. Natarajan, Structure and dynamics of atactic Na+-poly(acrylic acid) PAA polyelectrolyte in aqueous solution in dilute, semi-dilute and concentrated regimes, Molecular Simulation, vol. 45(11) 876-895 (2019) DOI: http://dx.doi.org/10.1080/08927022.2019.1608987
53. R. Chockalingam, U. Natarajan Structure and solvation thermodynamics of asymmetric poly(acrylic acid)-b-polystyrene polyelectrolyte block copolymer micelle in water: Effect of charge density and chemical composition, Polymer, vol.158, 103-119 (2018)
52. K. Shrinivas, U. Natarajan A Self-Consistent Lattice Formulation for Thermodynamic Properties of Multi-Component Polymer Mixtures Adsorbed at Solid Interfaces, Journal of Macromolecular Science, Part B: Physics, 57(6), pp. 395-417 (2018)
51. A. Yerrayya, D. V. Suriapparao, U. Natarajan, R. Vinu, Selective production of phenols from lignin via microwave pyrolysis using different carbonaceous susceptors, Bioresource Technology, Vol. 270 (Dec.) 519-528 (2018)
50. P. Sappidi, U. Natarajan. Factors responsible for the aggregation behavior of hydrophobic polyelectrolyte PEA in aqueous solution studied by molecular dynamics simulations, Journal of Molecular Graphics and Modeling, vol. 15, 306-315 (2017)
49. K. Patel, R. Chockalingam, U. Natarajan Molecular dynamics simulation investigation of anionic polyacrylate in aqueous salt solution: Effect of salt valency, Molecular Simulation Vol. 43(9), 691-705 (2017) DOI:
48. A. K. Gupta, U. Natarajan, Anionic polyelectrolyte Poly(acrylic acid) PAA chain shrinkage in water-ethanol solution in presence of Li+ and Cs+ alkali metal ions studied by molecular dynamics simulations, Molecular Simulation Vol. 43(8), 625-637 (2017) DOI: http://dx.doi.org/10.1080/08927022.2017.1279288
47. P. Sappidi, U. Natarajan Influence of salt valency and concentration on structure and thermodynamic behavior of hydrophobic anionic polyelectrolyte Na+-polyethacrylate in aqueous solution, Journal of Molecular Modeling vol 22, 274 (2016) http://link.springer.com/article/10.1007/s00894-016-3144-4
46. P. Sappidi, U. Natarajan polyelectrolyte conformational transition in aqueous solvent mixture as influenced by hydrophobic interactions and hydrogen bonding: poly(acrylic acid)-water-ethanol Journal of Molecular Graphics and Modeling Volume 64, 60-74 (2016) http://dx.doi.org/10.1016/j.jmgm.2015.12.004
45. M. S. Sulatha*, U. Natarajan Molecular dynamics simulations of the adsorption of poly(acrylic acid) and poly(methacrylic acid) on dodecyl trimethylammonium chloride micelles in water: Effect of charge density, Journal of Physical Chemistry-B., Volume 119(38), 12526-12539 (2015) DOI: http://dx.doi.org/10.1021/acs.jpcb.5b04680
44. A. K. Gupta, U. Natarajan, Tacticity effect on conformational structure and hydration of poly(methacrylic acid) in aqueous solution: A molecular dynamics simulation study,. Molecular Simulation, Volume 42(9), 725-736 (2016) http://dx.doi.org/10.1080/08927022.2015.1086485
43. R. Chockalingam, U. Natarajan Molecular dynamics simulations investigation of structure and thermodynamic properties of symmetric poly(styrene-block-acrylic acid) (PS-b-PAA) micelle in aqueous solution, Macromolecular Theory and Simulation. Volume 24(6), 580-594 (2015) ,http://dx.doi.org/10.1002/mats.201500033
42. R. Chockalingam, U. Natarajan Dynamics of conformations, hydrogen bonds and translational diffusion of poly(methacrylic acid) in aqueous solution and the concentration transition in MD simulations,Molecular Physics, Volume 113(21), 3370-3382 (2015). http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1024776
41. P. Sappidi, U. Natarajan Influence of hydrogen-bonding on the structural transition of poly(methacrylic acid) chain in water–ethanol solution by molecular dynamics simulations, Molecular Simulation, Volume 41(18), 1476-1487 (2015) http://dx.doi.org/10.1080/08927022.2014.992018
40. R. Chockalingam, U. Natarajan Self-association behavior of atactic poly(methacrylic acid) in aqueous solution investigated by atomistic molecular dynamics simulations, Molecular Simulation, Volume 41(13), 1110-1121 (2015).
39. P. Sappidi, MS. Sulatha, U. Natarajan Conformations and hydration structure of hydrophobic polyelectrolyte atactic poly(ethacrylic acid) in dilute aqueous solution as a function of neutralization, Molecular Simulation,, vol.40(4), 295-305 (2014).
38. M. A. Philip, U. Natarajan, R. Nagarajan, Acoustically enhanced particle dispersion in polystyrene/alumina nanocomposites, Advances in Nano Research, Vol.2(2), 121-133 (2014)
37. R. R.Tiwari, U. Natarajan Effect of organic modification on properties of PPO/PS miscible blend-Clay nanocomposites, Journal of Thermoplastic Composite Materials, vol.26(3), 392-415 (2013).
36. L.N.P. Medapuram, U. Natarajan Generalized theoretical study of the effect of molecular bond optical tensor components on the mean-squared optical anisotropy ág2 ñ of model bead-spring linear homopolymer chains, Journal of Macromolecular Science B: Physics., vol, 52(1), 95-112 (2013).
35. S. Sriram, M.S. Sulatha, U. Natarajan Behavior of Hydrogen bonding and structure of ionized poly(acrylic acid) PAA in water-ethanol mixture via molecular dynamics simulations, Molecular Simulation, vol.39(2), 145-153 (2013).
34. MS. Sulatha*, U. Natarajan Molecular dynamics simulations of PAA-PMA copolymers in dilute aqueous solution: Chain conformations and hydration properties, I&EC Res., vol. 51(33), 10833-10839 (2012)
33. A. S. Ijantkar, U. Natarajan Prediction of structure and energy of trans-1,4-Polybutadiene glassy surfaces by atomistic simulations of freely-standing ultrathin films, Journal of Macromolecular Science B: Physics, 51(11), 2201-2221 (2012).
32. B. Sujithkumar, U. Natarajan Thermodynamic behavior of diblock copolymers confined between planar surfaces bearing end-tethered chains, Journal of Macromolecular Science B: Physics, vol. 51 (7), 1282-1302 (2012)
31. R.B. Karyappa, U. Natarajan Molecular simulations of the conformational properties of atactic poly(2-ethylbutyl methacrylate), Journal of Applied Polymer Science, Vol. 125 (2), 1586-1591 (2012)
30. B. Sujithkumar, U. Natarajan Molecular thermodynamics of polymer chains confined between surfaces containing end-tethered flexible molecules, Journal of Macromolecular Science B: Physics, Vol. 51 (1), 164-183 (2012).
29. M.S. Sulatha*, U. Natarajan Origin of the difference in structural behavior of PAA and PMA in aqueous solution discerned by explicit-solvent explicit-ion MD simulations, I&EC Research Vol. 50 (21), 11785–11796 (2011).
28. M.S. Sulatha, U. Natarajan Effect of chemical substituents on the structure of glassy diphenyl polycarbonates, Journal of Physical Chemistry B. vol. 115(7), 1579-1589 (2011).
27. R.R. Tiwari, U. Natarajan Effect of Composition and filler loading on structure, thermal and mechanical properties of poly(methyl methacrylate)/Poly(styrene-co-acrylonitrile) Miscible Blend – Organoclay Nanocomposite, Polymer Engineering and Science, Vol. 51(5), 979-991 (2011).
26. R.B. Karyappa, U. Natarajan Effect of composition on chain dimensions of styrene - methylmethacrylate random copolymers under theta condition, Journal of Macromolecular Science B: Physics, Vol. 50(5), 996-1005 (2011)
25. M.S. Sulatha, U. Natarajan Ab initio calculations of the geometry and polarizabilities of bisphenyls having aliphatic substituents, International Journal of Quantum Chemistry, Vol. 111(5), 1092-1100 (2011).
24. U. Natarajan, C. Robbins The thickness of 18-MEA on an ultra-high-sulfur protein model-hair surface by molecular modeling, Journal of Cosmetic Science, Vol.61(6), 467-477, Nov.-Dec. Issue (2010).
23. R. Bharathwaj, U. Natarajan, R. Dhamodharan Synthesis of poly(benzyl methacrylate)/Mg-Phyllosilicate nancomposites by surface-initiated ambient temperature ATRP, Applied Clay Science, Vol. 48, 300-306 (2010).
22. R.B. Karyappa, U. Natarajan Monte Carlo simulations of chain dimensions and conformational properties of various poly(n-alkyl methacrylates) in solution, Journal of Macromolecular Science B: Physics, Vol. B47, 1075-1086 (2008)
21. R.R. Tiwari, U. Natarajan Effect of organic modifiers and silicate type of filler dispersion, thermal and mechanical properties of ABS-Clay nanocomposites, Journal of Applied Polymer Science, Vol. 110, 2374-2383 (2008)
20. R.R. Tiwari, K.C. Khilar, U. Natarajan Synthesis and characterization of novel organo-montmorillonites, Applied Clay Science, Vol. 38(3-4), 203-208 (2008)
19. R.R. Tiwari, U. Natarajan Thermal and mechanical properties of melt processed intercalated poly(methyl methacrylate)-organoclay nanocomposites over a wide range of filler loading, Polymer International, Vol. 57(5), 738-743 (2008)
18. R.R. Tiwari, K.C. Khilar, U. Natarajan New poly(phenylene oxide)/polystyrene blend nanocomposites with clay: Intercalation, thermal and mechanical properties, Journal of Applied Polymer Science, Vol. 108(3), 1818-1828 (2008)
17. R.R. Tiwari, U. Natarajan Influence of organic modification on mechanical properties of melt processed intercalated poly(methyl methacrylate)-organoclay nanocomposites, Journal of Applied Polymer Science,Vol. 105(5), 2433-2443 (2007)
16. A.S. Ijantkar, U. Natarajan Atomistic Simulations of the Structure and Thermodynamic Properties of Poly(1,2-Vinyl-butadiene) Surfaces, Polymer Vol. 45(4), 1373-1381 (2004).
15. A.S. Ijantkar, M.S. Sulatha, U. Natarajan Molecular Simulations of the Conformational Characteristics, RIS Models and Local Intramolecular Dynamical Disparity of Substituted Polycarbonates Containing Bulky Rigid Side-Groups, Journal of Macromolecular Science B: Physics, Vol. B 43(3), 543-563 (2004).
14. M.S. Sulatha, S. Sivaram, U. Natarajan Optical Anisotropy of Structurally Modified Polycarbonates having Cyclohexylidene and Methyl Substituents Using the Rotational Isomeric State Method, Macromolecules Vol. 36, 2944-2955 (2003).
13. S. Kumar, J.P. Jog, U. Natarajan Preparation and Characterization of Poly(methyl methacrylate)–Clay Nanocomposites via Melt Intercalation: Effect of Organoclay on the Structure and Thermal Properties, Journal of Applied Polymer Science, Vol. 89, 1186-1194 (2003).
12. M.S. Sulatha, U. Natarajan RIS Models and Unperturbed Chain Properties of Polyesters Containing 1,3-Cyclobutylene and 1,4-Cyclohexylene Linkages, Macromolecular Theory and Simulations, Vol. 12, 61-71 (2003).
11. M.S. Sulatha, S. Sivaram, U. Natarajan Theoretical Calculation of the Optical Anisotropy of Substituted Cyclohexanes and Associated Bisphenyl Molecules Using Experimentally Derived Group Polarizabilities,Journal of Physical Chemistry A., Vol. 107(1), 97 –103 (2003).
10. M.S. Sulatha, S. Purushotham, U. Natarajan RMMC Simulations of the Chain Properties of Polyester Homopolymers from 1,4-Cyclohxylenedimethanol and 2,2,4,4-tetramethyl-1,3-Cyclobutanediol, Polymer Vol.43/23, 6297-6308 (2002).
9. M.S. Sulatha, U. Natarajan, S. Sivaram Conformational Analysis, RIS models and Single Chain Properties of Structurally Modified Polycarbonates - II: Effect of Substitutional Rigidity of the Isopropylidene Linkage Macromolecular Theory and Simulations, Vol. 11(6), 669-677 (2002). Article highlighted on Cover Sheet of Journal Issue.
8. M.S. Sulatha, U. Natarajan, S. Sivaram Conformational Analysis, RIS models and Single Chain Properties of Structurally Modified Polycarbonates - I: Effect of Cyclohexyl and Phenyl ring Substitutions.Macromolecular Theory and Simulations, Vol. 11(6), 655-668 (2002).
7. U. Natarajan, S. Misra, W.L. Mattice, Atomistic simulations of the polymer-polymer interface: Interfacial energy and work of adhesion, Computational and Theoretical Polymer Science, Vol. 8, 323 (1998)
6. U. Natarajan, W. L. Mattice, Interactions of toluene, hexadecane and water with the surfaces of random copolymers of styrene and butadiene, Journal of Membrane Science, Vol. 146, 135 (1998)
5. U. Natarajan, G. Tanaka, W.L. Mattice, Atomistic simulations of the surfaces of thin films of random copolymers, Journal of Computer-Aided Materials Design, Vol. 4, 193 (1997)
4. U. Natarajan, W.L. Mattice, Atomistic simulations of phenylene ring flips in the glassy region of a semicrystalline polyimide, Macromolecular Theory and Simulations, Vol. 6, 949 (1997)
3. U. Natarajan, K. Handique, K.C. Khilar, A. Mehra, J. Bellare, Ultrafine metal particle formation in reverse micellar systems: Effects of intermicellar exchange on the formation of particles, Langmuir, Vol. 12, 2670 (1996)
2. U. Natarajan, U.V. Shenoy, Modeling varying heat transfer area batch processes, Heat Transfer Engineering, Vol. 13, 34 (1992)
1. U. Natarajan, U.V. Shenoy, Optimum shapes of convective pin fins with variable heat transfer coefficient, Journal of the Franklin Institute-Engineering and Applied Mathematics., Vol. 327, 965 (1990)
* = for presenting author following his/her name
77. Gangotreerai*, U. Natarajan. "Chain conformational and hydration structure of poly(itaconic acid) in aqueous solution: A molecular dynamics simulation study" 7th International Conference on Functional Electroceramics and Polymers (ICEP2019), February 3-8 (2019) Udaipur, India.
76. Poojasahu*, U. Natarajan. "Molecular dynamics simulations of structure and thermodynamic properties of symmetric poly (styrene-block-methacrylic acid) (PS-B-PMAA) micelle in salt-free aqueous solution" 7th International Conference on Functional Electroceramics and Polymers (ICEP2019), February 3-8 (2019) Udaipur, India.
75. S.K.Singh*, U. Natarajan. "Molecular simulation studies of glassy and melt phases of polybutylene terephthalate (PBT)" 7th International Conference on Functional Electroceramics and Polymers (ICEP2019), February 3-8 (2019) Udaipur, India.
74. Yogendra*, U. Natarajan. "Complexation between Poly(methacrylic acid) (PMA) and Poly(allylamine hydrochloride) (PAH) in aqueous solution: A molecular dynamics simulation study" 7th International Conference on Functional Electroceramics and Polymers (ICEP2019), February 3-8 (2019) Udaipur, India.
73. K. Raviteja*, U. Natarajan. "Structure of polyacrylic acid in adsorbed films at oil-water interface: A molecular dynamics simulation study" 7th International Conference on Functional Electroceramics and Polymers (ICEP2019), February 3-8 (2019) Udaipur, India.
72. K. Lakshmikumar,* U.Natarajan "Structure and dynamics of aqueous solutions containing poly-(acrylic acid) and non-ionic surfactant: A comparative study between surfactants pentaethylene glycol n-octyl ether (C8E5), octaethylene glycol n-decyl ether (C10E8)" 7th International Conference on Functional Electroceramics and Polymers (ICEP2019), February 3-8 (2019) Udaipur, India.
71. Gangotreerai*, U. Natarajan. "Chain conformational and hydration structure of poly(itaconic acid) in aqueous solution: A molecular dynamics simulation study" SPSI Macro 2018, December 19-22, 2018, IISER Pune, India.
70. Poojasahu*, U. Natarajan. "Molecular dynamics simulations of structure and thermodynamic properties of symmetric poly (styrene-block-methacrylic acid) (PS-B-PMAA) micelle in salt-free aqueous solution" SPSI Macro 2018, December 19-22, 2018, IISER Pune, India.
69. S.K.Singh*, U. Natarajan. "Molecular simulation studies of glassy and melt phases of polybutylene terephthalate (PBT)" SPSI Macro 2018, December 19-22, 2018, IISER Pune, India.
68. Yogendra*, U. Natarajan. "Complexation between Poly(methacrylic acid) (PMA) and Poly(allylamine hydrochloride) (PAH) in aqueous solution: A molecular dynamics simulation study" SPSI Macro 2018, December 19-22, 2018, IISER Pune, India.
67. K. Raviteja*, U. Natarajan. "Structure of polyacrylic acid in adsorbed films at oil-water interface: A molecular dynamics simulation study" SPSI Macro 2018, December 19-22, 2018, IISER Pune, India.
66. K. Lakshmikumar,* U.Natarajan "Structure and dynamics of aqueous solutions containing poly-(acrylic acid) and non-ionic surfactant: A comparative study between surfactants pentaethylene glycol n-octyl ether (C8E5), octaethylene glycol n-decyl ether (C10E8)" SPSI Macro 2018, December 19-22, 2018, IISER Pune, India.
65. K. Raviteja*, U. Natarajan. "Molecular dynamics simulation of effect of ionization on conformational and orientation properties of Poly(acrylic acid) and Poly(methacrylic acid) adsorbed at CCL4-H2O interface" 6th International Conference on Functional Electroceramics and Polymers [ICEP-2017], February 20-22, 2017, IIT Kharagpur, India.
64. K. Lakshmikumar,* U.Natarajan "Structure and dynamics of aqueous solutions containing poly-(acrylic acid) and non-ionic surfactant octaethylene glycol n-decyl ether (C10E8 )" 6th International Conference on Functional Electroceramics and Polymers (ICEP2017), February 20-22 (2017) IIT Kharagpur, India.
63. A. K. Gupta,* U. Natarajan “Counterion specific collapse of fully ionized PAA in water-ethanol mixture in presence of Li+ and Cs+ alkali metal cations-A molecular dynamics simulation study ” 6th International Conference on Functional Electroceramics and Polymers (ICEP-2017), Feb. 20-22 (2017) IIT Kharagpur, India.
62. S. Pachpinde,* U. Natarajan, “Molecular dynamics study of Poly(vinylamine) and hydrophobic derivatives as a function of protonation in dilute solution” 6th International Conference on Functional Electroceramics and Polymers (ICEP 2017), Feb 20-22, 2017, IIT Kharagpur, India.
61. K. Lakshmikumar,* U.Natarajan "Structure and dynamics of aqueous solutions containing Poly (acrylic acid) PAA and Non-ionic surfactant Penta-ethylene glycol n-octyl ether (C8E5)" presented at International Conference on Frontiers at the Chemistry-Allied Sciences Interface (FCASI-2016), April 25-26 (2016) Jaipur (India). # Awarded Best paper presentation
60. A. K. Gupta,* U. Natarajan “Counterion specific collapse of fully ionized PAA in water-ethanol mixture in presence of Li+ and Cs+ alkali metal cations-A molecular dynamics simulation study ” International Conference on Frontiers at the Chemistry – Allied Sciences Interface (FCASI-2016), 25-26 April (2016) Jaipur, India.
59. K. Raviteja*, U. Natarajan. "Effect of ionization on adsorption behavior of stereoregular Poly(methacrylic acid)s at CCL4-H2O interface investigated by molecular dynamics simulations" Fourth International Conference on Polymer Processing and Characterization (ICPPC – 2016), December 9-11, 2016, Kottayam, India.
58. C. Rajalakshmi,* U. Natarajan, "Molecular dynamics simulations of concentration effect on conformations, hydrogen bond dynamics and translational diffusion of poly(methacrylic acid) in salt-free aqueous solution" International Chemical Congress of Pacific Basin Societies [Pacifichem 2015], December 15-20, 2015, Hawaii, USA
57. C. Rajalakshmi,* U. Natarajan, "Atomistic molecular dynamics simulations of structure and thermodynamic properties of asymmetric polyelectrolyte block copolymer micelle in salt-free aqueous solution" International Chemical Congress of Pacific Basin Societies [Pacifichem 2015], December 15-20, 2015, Hawaii, USA
56. A. K. Gupta,* U. Natarajan “Counterion specific collapse of fully ionized PAA in water-ethanol mixture in presence of Li+ and Cs+ alkali metal cations-A molecular dynamics simulation study ” International Conference on Nanostructured Polymeric Materials and Polymer Nanocomposites (ICNPM-2015), Mahatma Gandhi University, Kottayam, India. 13-15 Nov (2015).
55. K. Lakshmikumar ,* U.Natarajan, "Structure and dynamics of aqueous solutions containing Polyacylic acid and non-ionic surfactant Pentaethyleneglycol n-octyl ether” International Conference on Nanostructured Polymeric Materials and Polymer Nanocomposites ( ICNPM-2015), Mahatma Gandhi University, Kottayam, India. 13-15 Nov (2015).
54. P. Sappidi,* U. Natarajan "Molecular dynamics simulations of conformational transitions of atactic-poly(acrylic acid) chain in water-ethanol mixed solvents" European Polymer Congress, Dresden, Germany, June 21 - 26 (2015) .
53. P. Sappidi,* U. Natarajan "Molecular dynamics simulations of structure and thermodynamics of Na+ - Polyethacrylate in aqueous solution: Effect of salt valency and concentration" European Polymer
Congress, Dresden, Germany, June 21 - 26 (2015) .
52. P. Sappidi,* U. Natarajan "Effect of salt valency and concentration on structure and thermodynamics of Na+ - Polyethacrylate in aqueous solution" Macro-2015 International Symposium on Polymer Science and Technology, Indian Association for Cultivation of Science, Kolkata, India. 23-26 Jan (2015)
51. C, Rajalakshmi,* U. Natarajan "Structure and thermodynamic investigations on symmetric poly(styrene-block-acrylicacid) (PS-b-PAA) micelle in salt-free aqueous solutions using atomistic molecular dynamics (MD) simulations". Macro-2015 International Symposium on Polymer Science and Technology, Indian Association for Cultivation of Science, Kolkata, India. 23-26 Jan (2015)."
50. A. K. Gupta,* U. Natarajan “Effect of tacticity on chain dimension of Poly-(methacrylic acid) in dilute aqueous solution” Macro-2015 International Symposium on Polymer Science and Technology, Indian Association for Cultivation of Science, Kolkata, India. 23-26 Jan (2015).
49. S. Dixit Bhuvanagiri,* P. Sappidi, U. Natarajan "Conformation of Poly(methacrylic acid) in water-alcohol mixtures investigated by molecular dynamics simulations"Third International Conference on Polymer Processing and Characterization ICPPC-2015, Mahatma Gandhi University, Kottayam, India. 11-13 Oct (2014).
48. A. K. Gupta,* U. Natarajan “Effect of tacticity and degree of neutralization on chain dimension of Poly-(methacrylic acid) in dilute aqueous solution” Third International Conference on Polymer Processing and Characterization ICPPC-2015, Mahatma Gandhi University, Kottayam, India. 11-13 Oct (2014).
47. C. Rajalakshmi,* U. Natarajan "Simulations of the structure of symmetric Polyelectrolyte block copolymer micelle in salt-free aqueous solution" American Physical Society (APS) March Meeting-2014, Denver, Colorado, USA, 3-7 March (2014).
46. P. Sappidi,* U. Natarajan “Swelling and collapse behavior of poly(acrylic acid) in water-ethanol mixed solvent system investigated by molecular dynamics simulations” 5Th Asian Conference on Colloid and Interface Science (ACCIS 2013), Darjeeling, INDIA. November 20-23 (2013)
45. P. Sappidi,* U. Natarajan “MD Simulation Study of Polyelectrolyte chain collapse in aqueous mixed solvent due to hydrophobicity: PAA-water-ethanol” AICHE Annual Meeting, San Francisco, CA, USA.,November 3-8 (2013).
44. R. Chockalingam,* U. Natarajan "Association studies of Poly(methacrylic acid) investigated by molecular dynamics simulations" International Conference on Advanced Polymeric Materials (ICAPM 2013), Kottayam,Kerala, India. October 11-13 (2013).
43. R. Chockalingam,* U. Natarajan "Molecular simulation studies of the Self-Association behavior of atactic poly(methacrylic acid) in aqueous solution" 3rd FAPS Polymer Congress and Macro-2013, Indian Institute of science, Bangalore, India. 15-18 May (2013).
42. P. Sappidi,* U. Natarajan "Structure of Polymethacrylic acid (PMA) chain in water-ethanol mixed solvent system investigated by molecular dynamics simulations" 3rd FAPS Polymer congress and MACRO 2013, IISc Bangalore, INDIA 15-18 May (2013).
41. P. Sappidi,* U. Natarajan, Conformations, hydrogen-bonding structure and dynamics of hydrophobic polyelectrolyte poly(ethacrylic acid) in dilute aqueous solution investigated by molecular dynamics simulations. 4th International Conference on Electroactive Polymers (ICEP-2012), Varanasi, Nov. 4th-9th (2012).
40. P. Sappidi,* M. S. Sulatha, U. Natarajan, Structural properties of poly(ethacrylic acid) in dilute aqueous solution investigated by molecular dynamics simulations, Third International Multicomponent Polymer Conference (IMPC): Polymer blends; Composites; Interpenetrating Networks; Polymer Gels; Polyelectolytes; Biopolymer–synthetic systems; Nanomaterial–polymer structures; Multi-characterisation Techniques, Kottayam, Kerala, 23-25 March (2012).
39. M. A. Phillip,* U. Natarajan, R. Nagarajan, Sono-Synthesis and Study of Polystyrene/Alumina Nanocomposites International conference on materials for the future (ICMF 2011), Organised by: Government Engineering College Trichur, Thrissur, Kerala, 23-25 February (2011)
38. R. Bharathwaj,* U Natarajan and R. Dhamodharan; Synthesis of Polystyrene-clay nanocomposites by in situ RAFT, First International Conference on Composites and Nanocomposites (ICNC 2011) at January 7-9, 2011, Kottayam, Kerala, India.
37. M. A. Phillip,* U. Natarajan, R. Nagarajan, Ultrasound-Assisted Formulation of Nano-Composites: Functional Property Evaluation, International conference on fundamental and applications of nanoscience & technology (ICFANT 2010), Organised by: School of material science and nanotechnology, Jadavpur University, Kolkata-700032, Dec. 9-11 (2010).
36. B. Sujithkumar,* U. Natarajan, “Molecular thermodynamics of diblock copolymer chains confined between surfaces bearing end-tethered molecules” REACH International Symposium, IIT Madras, Dec. 3-5 2010.
35. B.Sujithkumar,* U. Natarajan, Molecular thermodynamics of polymer chains confined between surfaces containing end-tethered polymer molecules, 2nd International Conference on Polymer Processing and Characterization (ICPPC), 15th-17th Jan., Kottayam (2010).
34. B.Sujithkumar,* U. Natarajan, “Molecular thermodynamics of polymer chains confined between surfaces containing end-tethered polymer molecules” Macro 2010, Society for Polymer Science – India (SPSI) Biannual Symposium, (New Delhi)
33. G. Manik,* U. Natarajan, H. Nanavati. Coarse-grained molecular dynamics simulations of poly(ethylene terephthalate) (PET) & poly(butylene terephthalate) (PBT). International Congress on Computational Mechanics & Simulation (ICCMS-06). at IIT Guwahati , India Dec. 8-10 (2006)
32. G. Manik,* U. Natarajan, H. Nanavati. Conformational analysis of poly(butylene terephthalate) (PBT) and poly(butylene isophthalate) (PBI) in melt and in isolated conditions. CHEMCON-2005 National Conference of the Institution of Chemical Engineers (IIChE), India (2005)
31. G. Manik,* U. Natarajan, H. Nanavati. Coarse-grained molecular dynamic simulations of some performance polycarbonates and polyesters. CHEMCON-2005 National Conference of the Institution of Chemical Engineers (IIChE), India (2005).
30. G. Manik,* U. Natarajan, H. Nanavati. Coarse-grained molecular dynamics simulations and analysis of poly(L-lactic acid) (PLLA) Melt. American Physical Society (APS) Annual Meeting, USA (2008).
29. G. Manik,* U. Natarajan, H. Nanavati, Coarse-grained molecular simulation of polycarbonate systems. CHEMCON-2004 National Conference of the Institution of Chemical Engineers (IIChE), India (2004).
28. R. R. Tiwari,* U. Natarajan, Preparation, characterization and mechanical properties of SAN/PMMA (polymer blend)-Organically modified clay intercalated nanocomposites, MACRO 2004 International Conference on Polymers for Advanced Technologies & 8th National Conference of the Society of Polymer Science, India, 15th-17th Dec., Thiruvananthapuram, India (2004).
27. R. Patel, U. Natarajan,* New poly(phenylene sulfide) (PPS)-organosilicate nanocomposites by in-situ polymerization using different synthesis strategies: Characterization of structure and thermal properties, MACRO 2004 International Conference on Polymers for Advanced Technologies & 8th National Conference of the Society of Polymer Science, India, 15th-17th Dec., Thiruvananthapuram, India (2004).
26. R. Patel, U. Natarajan,* Preparation and characterization of new semi-aromatic thermotropic liquid crystalline polymer-clay nanocomposites by melt processing: Nanoscale dispersion structure and thermal properties of poly(ethylene terephthalate-co-oxybezoate) hybrids with organically modified montmorillonites, MACRO 2004 International Conference on Polymers for Advanced Technologies & 8th National Conference of the Society of Polymer Science, India, 15th-17th Dec., Thiruvananthapuram, India (2004).
25. A.S. Ijantkar,* M.S. Sulatha, U. Natarajan, Conformational analysis, RIS models and modeling chain properties of substituted homopolycarbonates and aliphatic-aromatic copolycarbonates derived from 2,2,4,4-tetramethyl-1,3-cyclobutylene linkages, MACRO 2004 International Conference on Polymers for Advanced Technologies & 8th National Conference of the Society of Polymer Science, India, 15th-17th Dec., Thiruvananthapuram, India (2004).
24. R. Karyappa,* U. Natarajan, Monte Carlo studied of chain properties in solution of homo and copolymers containing styrene, acrylonitrile and acrylates, MACRO 2004 International Conference on Polymers for Advanced Technologies & 8th National Conference of the Society of Polymer Science, India, 15th-17th Dec., Thiruvananthapuram, India (2004).
23. M.S. Sulatha,* U. Natarajan, Molecular modeling of the strain induced segmental orientation behavior and optical birefringence of polymers in the amorphous condensed state, Photonics 2004, 7thInternational conference on optoelectronics, fiber optics and photonics, 8th –11th Dec., Kochi, India (2004).
22. M.S. Sulatha,* U. Natarajan, Optical properties of organic moieties and polymer chain molecules by molecular simulations: structure-property understanding in a series of bisphenyls and substituted polycarbonates, Photonics 2004, 7th International conference on optoelectronics, fiber optics and photonics, 8th –11th Dec., Kochi, India (2004)
21. G. Manik,* U. Natarajan, H. Nanavati, Advanced mesoscopic techniques for molecular simulation of polycarbonate systems. MACRO 2004 International Conference on Polymers for Advanced Technologies & 8thNational Conference of the Society of Polymer Science , India (SPSI), 15th-17th Dec., Thiruvananthapuram, India (2004).
20. M.S. Sulatha,* U. Natarajan, Molecular simulations study of the orientational behavior of chemically different glassy polycarbonates and novel computational method for calculating birefringence of amorphous polymers under uniaxial tensile deformation, MACRO 2004 International Conference on Polymers for Advanced Technologies & 8th National Conference of the Society of Polymer Science, India, 15th-17th Dec., Thiruvananthapuram, India (2004).
19. M.S. Sulatha,* U. Natarajan, Optical properties of organic molecules, bisphenyls, bisphenol carbonates, polymer chain molecules and amorphous bulk polycarbonates by fully atomistic molecular simulations, International conference on electroactive polymers: Materials and devices (ICEP 2004), 1st-5th Nov., Dalhousie, India (2004)
18. R. Patel, U. Natarajan,* Nematic liquid crystalline polymer-layered silicate nanocomposites by melt processing: Filler dispersion structure and thermal properties of poly(ethylene terephthalate-co-oxybenzoate) hybrids with organically modified montmorillonites, International conference on electroactive polymers: Materials and devices (ICEP 2004), 1st-5th Nov., Dalhousie, India (2004).
17. M.S. Sulatha,* U. Natarajan, Optical properties of organic molecules, bisphenyls, bisphenol carbonates, polymer chain molecules and amorphous bulk polycarbonates by fully atomistic molecular simulations, International conference on electroactive polymers: Materials and devices (ICEP 2004), 1st-5th Nov., Dalhousie, India (2004)
16. U. Natarajan, Fundamental and applications driven computational chemistry & molecular modeling of polymers, Invited lecture, The Proctor & Gamble Co., Miami Valley Laboratories, Cincinnati, USA, 25th June (2004).
15. R. Patel, U. Natarajan,* New nematic liquid crystalline polymer-layered silicate nanocomposites by melt processing: Nanoscale dispersion structure and thermal properties of poly(ethylene terephthalate-co-oxybenzoate) hybrids with organically modified montmorillonites, 20th Annual meeting of the Polymer Processing Society (PPS-20), 20th-24th June, Akron, Ohio, USA (2004).
14. R. Aluru, U. Natarajan,* High-Impact-Polystyrene (HIPS)-Clay nanocomposites: Effect of organic amine structure and grafting density on nanocomposite formation, thermal properties and mechanical properties, 20th Annual meeting of the Polymer Processing Society (PPS-20), 20th-24th June, Akron, Ohio, USA (2004).
13. R. Aluru, R.R. Tiwari, U. Natarajan,* The effect of organic amine structure, grafting density, layered silicate and processing conditions on structure, thermal and mechanical properties of several new acrylonitrile-styrene-butadiene (ABS)-Clay nanocomposites, 20th Annual meeting of the Polymer Processing Society (PPS-20), 20th-24th June, Akron, Ohio, USA (2004).
12. M.S. Sulatha, U. Natarajan,* Molecular simulations of the orientational behavior and birefringence of amorphous polycarbonates under uniaxial tensile deformation, 20th Annual meeting of the Polymer Processing Society (PPS-20), 20th-24th June, Akron, Ohio, USA (2004).
11. D.C. Shukla, U. Natarajan, Preparation, structure, thermal and mechanical properties of new Poly(oxymethylene)-Clay nanocomposites by melt processing: Effect of silicate type, size and organic modification on the hybrid properties, 20th Annual meeting of the Polymer Processing Society (PPS-20), 20th-24th June, Akron, Ohio, USA (2004).
10. U. Natarajan, R. Pasricha, R. Gonnade,* From the nanometer scale to the micron scale: Quantitative investigation of the hierarchial dispersion structure, spatial heterogeneity and morphology in polyester-organosilicate nanocomposites by a combination of polarized light optical microscopy (PLOM) and transmission electron microscopy, 2nd IUPAC International symposium on Macro-and Supermolecular Architectures and Materials (MAM-04): Functional and Nano-systems, 13th-17th June, Missoula, Montana, USA (2004).
9. R.R. Tiwari, U. Natarajan,* Preparation and characterization of new nanocomposites by dispersion of clays into poly(phenylene oxide) (PPO) amorphous thermoplastic polymer, 2nd IUPAC International symposium on Macro-and Supermolecular Architectures and Materials (MAM-04): Functional and Nano-systems, 13th-17th June, Missoula, Montana, USA (2004).
8. A.S. Ijantkar, U. Natarajan,* Atomistic modeling of amorphous polybutadiene thin films, International seminar on advances in polymer technology, 16th-17th Jan., CUSAT, Kochi, India (2004).
7. R. Aluru,* U. Natarajan, Effect of organoclay and clay loading on the structure and thermal properties of several polystyrene (PS) and high-impact polystyrene (HIPS) nanocomposites, International seminar on advances in polymer technology, 16th-17th Jan., CUSAT, Kochi, India (2004)
6. A.S. Ijantkar,* M.S. Sulatha, U. Natarajan, Conformational analysis, rotational isomeric state (RIS) models and chain configurational properties of polyesters and polycarbonates containing cyclohexylene and cyclobutylene linkages in the backbone, International seminar on advances in polymer technology, 16th-17th Jan., CUSAT, Kochi, India (2004)
5. U. Natarajan,* P. Saindane, P.R. Rajamohanan, S. Ganapathy, Dynamics in intercalated poly(methyl methacrylate)-clay nanocomposites probed by 1H and 13C CPMAS relaxation solid-state NMR spectroscopy, Special (International) symposium on recent developments in NMR methodology & National symposium on magnetic resonance (NMRS 2003), 3rd-6th Feb., IISc Bangalore, India (2003)
4. SR Mallikarjuna,* U Natarajan, S Sivaram, Synthesis of polyurethane-clay nanocomposites via in-situ polymerization by anchoring in the clay interlayer gallery, Macro-2002: Seventh National Conference of the Society for Polymer Science, India, The International Seminar on Frontiers of Polymer Science and Engineering, NCL, Pune, India (2002)
3. M.S. Sulatha,* U. Natarajan, S. Sivaram, Single chain optical anisotropy of polymers using rotational isomeric state theory: Application and general formalism for structurally modified polycarbonates, 4th National symposium in Chemistry (CRSI), Chemical Research Soc. of India Annual Symposium, 1st-3rd Feb., NCL, Pune, India (2002).
2. D. Shah,* I.A. Bitsanis, U. Natarajan, E. Hackett, E.P. Giannelis, Polystyrene nanocomposites: Molecular dynamics simulations of polystyrene and polystyrene-polyisoprene block copolymer nanocomposites, MRS Spring Meeting Proceedings, Symposium T, Vol. 733E, San Francisco, USA (2002)
1. U. Natarajan, B. E. Thompson,* A One-dimensional model for charged particle transport and reactions in SF6 glow discharges, American Institute of Chemical Engineers (AIChE) Annual Conference, paper # 94B, St. Louis, Missouri (1993).