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2016 -

Research Scientist

Institute of High Performance Computing, A*STAR, Singapore

Ph.D. Fellow in Computational Chemistry

CSIR - National Chemical Laboratory, Pune, India

Thesis Supervisor: Dr. Sudip Roy


Research Project Fellow

CSIR - National Chemical Laboratory, Pune, India


M. Sc in Chemistry

University of Delhi

Specialization in Physical Chemistry


B. Sc (Major in Chemistry)

University of Calcutta


1. Sujit Sarkar, Souvik Chakraborty, Sudip Roy. Phase Diagram of Self-assembled Sophorolipid Morphologies from Mesoscale Simulations. Journal of Molecular Liquids 254(2018):198-207.

2. Souvik Chakraborty, Sudip Roy. Structure of Nanorod Assembly in The Gyroid Phase of Diblock Copolymer. The Journal of Physical Chemistry B 05/2015; 119(22):6803-12.

3. Souvik Chakraborty, Chandan Kumar Choudhury, Sudip Roy. Morphology and Dynamics of Carbon Nanotube in Polycarbonate Carbon Nanotube Composite from Dissipative Particle Dynamics Simulation. Macromolecules 04/2013; 46(9):3631.

4. Souvik Chakraborty, Sudip Roy. Structural, Dynamical, and Thermodynamical Properties of Carbon Nanotube Polycarbonate Composites: A Molecular Dynamics Study. The Journal of Physical Chemistry B 03/2012; 116(10):3083-91.

5. Sudip Roy, Souvik Chakraborty. Self-assembly of Polymer Carbon Nanotube Composites and Block Co-polymers: From Multiscale simulations. SMC Bulletin Vol.5 (No.3) December 2014.

Currently Under Preparation:

1. Effect of Silica Surface Hydroxylation on Glass Transition, Interfacial Dynamics, and Energetics of Polyvinyl alcohol-Silica Nanocomposite: A Molecular Dynamics Simulation Study

2. Role of hydrogen bonding interaction in polymer glass transition temperature in PVA-SiO2 system


  • CSIR National Eligibility Test (NET)  for Lectureship - December 2008
  • CSIR Senior Research Fellowship - December, 2012


  • Operating Systems: Linux, Macintosh, Windows
  • Computational Chemistry Software: GROMACS, DL MESO, Gaussian, Quantum Espresso, MaterialsStudio. Lammps
  • Programming languages: C, Python, Fortran, Shell scripting
  • Application software: Microsoft office, Latex, Sciplot, Kile
  • Graphical software: VMD, Pymol, Gview, Molden, Xcrysden

Conference Presentations

Posters Presented:

"7th Asia Oceania Conference on Green & Sustainable Chemistry 2018" at Singapore.

"European Colloid and Interface Society Conference 2018" at Slovenia.

“Theoretical Chemistry Symposium 2014” at CSIR-NCL, Pune, India.

"FAPS-MACRO 2013" at IISC, Bangalore, India.

“Theoretical Chemistry Symposium 2010” at IIT Kanpur, India.

Teaching Experience

Conducted in-house workshop on Dissipative Particle Dynamics Simulations with DL_Meso software at IHPC, Singapore in 2017.

Assistant-ship with Dr. Sudip Roy for “Multiscale modeling” course at CSIR-NCL in 2012.

Assistant-ship with Dr. Sudip Roy for “Multiscale modeling” course at CSIR-NCL in 2011.



A. Current Projects

a. Multiscale simulation of polymer nanocomposite materials used as exterior coatings

Water-based paints consist of polymer composite systems which play essential role in enhancing paint quality. Glass transition temperature (Tg) of polymer is one of the key properties that governs the effectiveness of the film formed. By developing models, methodology and applying multi-scale simulation, the mechanism, energetics and dynamics of polymer influenced by the presence of interface with inorganic fillers in the polymer matrix undergoing Tg change are to be studied in details to understand, in-depth, the molecular level phenomena. 

b. Modeling of hair structure

The key interactions, penetrating efficiency, binding properties of different emollients with hair surface.

B.  Past projects

a. Polycarbonate and Carbon Nanotube Composites: Atomistic to Meso-scale Simulation

Polycarbonate is a widely used polymer and while embedded with fillers it exhibits change in mechanical, thermal, electrical properties. For our study, we have taken the system of monomer and trimer of polycarbonate and single wall carbon nanotube as filler. Different percentages of mixers have been taken for the study of structural and dynamical properties. The energetics of aggregation of nanotubes in the polymer matrix has been explored.

We have performed atomistic simulation to explore local structural and dynamical properties of nanotubes in composite and then meso-scale simulation is carried out to study morphology and dynamics in experimental length and timescale. In atomistic simulation bundle formation of CNTs is observed and the mechanism and energetics of bundle formation are investigated. Bundle formation of nanotubes is found to be energetically favourable. As atomistic simulation is restricted in terms of length and timescale, simulation of long polymer chains with long nanotubes is difficult. So Dissipative Particle Dynamics simulation is performed to study the morphology and dynamics of CNTs in long chain polycarbonate matrices with different concentrations of CNT. Necessary parameters for DPD simulation of nanotube polymer composite is mapped from all-atomistic MD simulations using Flory-Huggins theory. Three different concentrations of nanotube loading in polycarbonate matrix are simulated to investigate morphology and dynamics of nanotubes. Bundle formation of nanotubes in polycarbonate matrices has been observed. Percolation morphology by nanotubes is found to be formed.


b. Structure of Nanorod Assembly in Gyroid Phase of Diblock Copolymer

Gyroid phase is one of the microstructures formed by block copolymer. It has curved interfacial surface providing confinements throughout the matrix, and thus can regulate the shape and sizes of self-assembled nanorods doped in it. Mesoscale simulation of model systems has been performed to explore the structure and dynamics of bundles formed by nanorods of different flexibilities in gyroid phase of diblock copolymer matrix.

Bundles of different shapes and sizes have been found to be formed depending upon the nanorod flexibility and copolymer-nanorod interactions. The shape anisotropy and radius of gyration of bundles situated at different interfacial confining locations of block-copolymer matrices have been investigated as function of nanorod flexibility, nanorod-copolymer miscibility.


c. Morphology and Dynamics of Associating Triblock Co-Polymer

This ongoing project aims to explore and investigate the detail understanding of structure, morphology, dynamics of NN-Dimethyl acrylamide and hydrophobically modified acrylic acid containing triblock co-polymers with help of Mesoscale simulations.


Personal Details

Nationality – Indian

Date of Birth – 1st Jan 1985

Languages Known – English, Hindi, Bengali

Hobbies - Photography, Trekking, Wildlife exploration, Classic literature, Cinema culture.