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Sudip Roy


Dr. Sudip Roy
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:


·    Atomistic and coarse grained molecular dynamics simulations

·    Dissipative particle dynamics (mesoscale) simulations

·    Ab-initio density functional and tight binding density functional methods


·    Algorithm for automatic optimization of force fields for atomistic and coarse grained molecular dynamics simulations

·    Method development to bridge the atomistic and mesoscale simulations


·    Fuel cell Polymer membranes, Block copolymers, Polymer mixtures, Liquids of ionomers

·    Semiconductor clusters, Nonotubes and nanowires

·    Protein, membrane


·    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 clusters

Professional 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


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. RoyModel Atomistic Protrusions Favouring Ordering and Retention of Water, PCCP, 2014 ASAP, in press


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.RoyMorphology 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. RoyHeat 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


Souvik Chakraborty, S.RoyStructural, Dynamical, and Thermodynamical Properties of Carbon Nanotube Polycarbonate, J. Phys. Chem B, 116 (2012), 3083–3091

P.R.Pandey, S.RoyDistinctions in Early Stage Unwinding Mechanisms of Zwitterionic, Capped and Neutral Forms of Different α-Helical Homopolymeric Peptides, J. Phys. Chem. B, ·    116 (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. RoyParticle 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. RajamohananS. 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), 9059–9069

P.R.Pandey, S.Roy, Early stages of unwinding of zwitterionic alpha-helical homopolymeric peptides, Chem. Phys. Lett., 514 (2011) 330–335


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


 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


 M. 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


 J. Katriel, S. Roy and M. Springborg: Nonuniversality of commonly used correlation-energy density functionals, J. Chem. Phys., 124 (2006), 234111


 S. 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


 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


 S. 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


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