 Contact: Dr. Sudip Roy Scientist Office: H-104, Polymer and Advanced Materials Laboratory National Chemical Laboratory Dr. Homi Bhabha Road Pune 411008, India Phone +91 20 2590 2735 Fax +91 20 2590 2615  Research Interest: Methods · Atomistic and coarse grained molecular dynamics simulations · Dissipative particle dynamics (mesoscale) simulations · Ab-initio density functional and tight binding density functional methods Development · Algorithm for automatic optimization of force fields for atomistic and coarse grained molecular dynamics simulations · Method development to bridge the atomistic and mesoscale simulations Materials · Fuel cell Polymer membranes, Block copolymers, Polymer mixtures, Liquids of ionomers · Semiconductor clusters, Nonotubes and nanowires · Protein, membrane Properties · Polymer blend and block Copolymer morphology on surface and under confinement · Proton transport mechanism in polymer and liquid functionalized with ionomers from molecular dynamics, polymer properties, free energies Structure property relation for semiconductor and metal clustersProfessional Experience 2005-2008 Post Doctoral Research Fellow (with Prof. Dr. Florian Mueller-Plathe, Technical University Darmstadt, Darmstadt, Germany 2000-2005 Ph.D Student (with Prof. Dr. Michael Springborg, University of Saarland, Saarbruecken, Germany Publications: 2014 Prabhu Dhasaiyan, Prithvi Raj Pandey, Nikunjkumar Visaveliya, S. Roy, and B. L. V. Prasad, Vesicle structures from bola-amphiphilic bio-surfactants: Experimental and MD simulation studies on the effect of unsaturation on the sophorolipid self-assemblies, Chemistry - A European Journal, 2014, in Press Prithvi Raj Pandey, S. Roy, Model Atomistic Protrusions Favouring Ordering and Retention of Water, PCCP, 2014 ASAP, in press 2013 Prithvi Raj Pandey, S. Roy, Is it Possible to Change Wettability of Hydrophilic Surface by Changing its Roughness?, J. Phy. Chem. Lett., 2013 Just Accepted Swagata Pahari, S. Roy, Evidence and Characterization of Dynamic Heterogeneity in Binary Mixtures of Phosphoric Acid and Benzimidazole, J. Chem. Phys., 2013, 139, 154701-154706 Chandan
Choudhury, Abhinaw Kumar, S. Roy, Characterization of Conformation and Interaction of Gene
Delivery Vector Polyethylenimine with Phospholipid Bilayer at Different
Protonation State, Biomacromolecules, 2013, 14(10), 3759–3768 Chandan Choudhury, S. Roy, Structural and dynamical properties of Polyethylenimine in explicit water at different protonation states: A Molecular Dynamics Study, Soft Matter, 9 (2013), 2269 - 2281
Souvik Chakraborty, Chandan Choudhury, S.Roy, Morphology and Dynamics of Carbon Nanotube in Polycarbonate Carbon Nanotube Composite From Dissipative Particle Dynamics Simulation, Macromolecules, 46 (2013), 3631-3638
Vikesh Baghel, Rajnish Kumar; S. Roy, Heat Transfer Calculations for Decomposition of Structure I Methane Hydrates by Molecular Dynamics Simulation, J. Phys.Chem. C, 117 (2013), 12172-12182
Minal More, Swagata Pahari, S. Roy, Arun Venkatnathan, Characterization of structure and dynamics of phosphoric acid doped benzimidazole mixtures: A molecular dynamics study, J. Mol. Mod., 19(2013), 109-118 2012 Souvik Chakraborty, S.Roy, Structural, Dynamical, and Thermodynamical Properties of Carbon Nanotube Polycarbonate, J. Phys. Chem B, 116 (2012), 3083–3091 P.R.Pandey, S.Roy, Distinctions in Early Stage Unwinding Mechanisms of Zwitterionic, Capped and Neutral Forms of Different α-Helical Homopolymeric Peptides, J. Phys. Chem. B, ·
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(2012), 4731-4740 Swagata Pahari, Chandan Choudhury, Prithvi Raj Pandey, Minal More, Arun Venkatnathan, S. Roy, Molecular Dynamics Simulation of Phosphoric Acid Doped Monomer of Polybenzimidazole: A Potential Component of Polymer Electrolyte Membrane of fuel cell, J. Phys. Chem. B, 116 (2012) 7357 S. Roy, Particle based multiscale simulation techniques and application: Book chapter for Chemical Modeling 9, Royal Society of Chemistry, DOI: 10.1039/9781849734790-00092 P.R.Pandey, S.Roy*, Head group mediated water insertion in DPPC bilayer, J. Phys. Chem. B, 115(2011), 3155–3163 Arijit Mallick, Subhadeep Saha, Pradip Pachfule, S. Roy and Rahul Banerjee, Structure and Gas Sorption Behavior of a
New Three Dimensional Porous Magnesium Formate Synthesized via in situ Formate
Anion Generation Method; J. Inorg. Chem. 50(2011), 1392-1401
Kamendra P. Sharma, Chandan Kumar Choudhury, Sonal Srivastava, H. Davis, P. R. Rajamohanan, S. Roy, and Guruswamy Kumaraswamy Assembly of Polyethyleneimine in the Hexagonal Mesophase of Nonionic Surfactant: Effect of pH and Temperature, J. Phys. Chem. B 115 (2011), 9059–90692010 Arijit Mallick, Subhadeep Saha, Pradip Pachfule, S. Roy, Rahul Banerjee, Selective CO2 and H2 adsorption in a chiral magnesium-based metal organic framework (Mg-MOF) with ope metal sites J.Mat.Chem.,20(2010), 9073-9078 2009 S. Roy and M. Springborg: Structural and Electronic Properties of Indium Phosphide Nanotubes, J. Phys. Chem C, 113(2009), 81-86 S. Roy, D. Markova, A. Kumar, M. Klapper and F. Müller-Plathe, Morphology of phosphonic-acid-functionalized block copolymers studied by dissipative particle dynamics, Macromolecules, 42(2009), 841-848 2008M. Springborg, Y. Dong, V. G. Grigoryan, V. Tevekeliyska, D. Alamanova, E. Kasabova, S. Roy, J.-O. Joswig, and A. M. Asaduzzaman: Theoretical studies of structural, energetic, and electronic properties of clusters. Z. Phys. Chem. 222 (2008), 387-405 S. Roy, T. M. Ataol and F. Müller-Plathe: Molecular dynamics simulations of heptyl phosphonic acid: a potential polymer component for fuel cell polymer membrane, J. Phys. Chem. B, 112 (2008), 7403-7409. J. Gaube, W. David, R. Sanchayan, S. Roy and F. Müller-Plathe: Selective Hydrogenation of 1,5,9-Cyclo-dodecatriene towards Cyclo-dodecene, Advance Catalysis A, Gerneral, 343 (2008), 87-94 Berit Heggen, S. Roy and F. Müller-Plathe, Ab initio modeling of the condensation of phosphonic and methylphosphonic acids: new ionomers for fuel cell polymer membrane, J. Phys. Chem. C; 2008; 112(36), 14209 – 14215 T. Müller, S. Roy, W. Zhao, A. Maaß, D. Reith, Automatic tailoring of parameters for robust and broad range property predictions by simplex optimization, Fluid Phase Equilibria, 274(2008), 27–35 2006 J. Katriel, S. Roy and M. Springborg: Nonuniversality of commonly used correlation-energy density functionals, J. Chem. Phys., 124 (2006), 234111 2005S. Roy and M. Springborg: Theoretical Investigation of the Influence of Ligands on Structural and Electronic Properties of Indium Phosphide Clusters, J. Phys. Chem. A 109 (2005) 1324 J. Katriel, S. Roy and M. Springborg: Effect of the one-body potential on interelectronic correlation in two-electron systems, J. Chem. Phys., 123(2005), 104104 2004 M. Springborg, P. Sarkar, S. Roy, and J.O. Joswig: Electronic and Structural Properties of Semiconductor Colloids, Proceed. of 3rd Intern. Conf. “Computational Modeling and Simulation of Materials”, (Acireale, Sicily, Italy, May 30th -June 4th 2004), Eds.: P. Vincenzini et al J. Katriel, S. Roy and M. Springborg: A study of the adiabatic connection for two-electron systems, J. Chem. Phys. 121 (2004) 12179 2003S. Roy and M. Springborg: A Theoretical Study of Structural and Electronic Properties of Naked Stoichiometric and Non-Stoichiometric Indium Phosphide Clusters, J. Phys. Chem. B 107 (2003) 2771 2002
M. Springborg, J.O. Joswig, V.G. Grigoryan, Chr. Gräf, S. Roy, and P. Sarkar: Optimizing Structure for Larger, Finite Systems, Scientific Highlight of the Month, Psi-k Newsletter (Feb. 2002) 99 J.-O. Joswig, S. Roy, P. Sarkar, and M. Springborg: Stability and Band Gap of Semiconductor Clusters, Chem. Phys. Lett. 365 (2002) 75 |