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Dr. Debdip Bhandary
Assistant Professor
Department of Chemical Engineering IIT BHU.
+91-542-716-5185 (O)
+91-542-716-5973 (L)
Area of Interest: 
Interfacial science, Responsive surfaces, Hydrogels, Structure and dynamics of bio-molecules on soft interfaces, Drug delivery, Polymer films, Molecular simulation methodology

Research Interests : 

  • Self-assembled Monolayer coated nanoparticles and their interactions with Lipid Membranes 
  • Thermo-physical behaviour of polymers in the dilute solutions and grafted state
  • Multi-scale modelling of micro to nanoscale processes 
  • Molecular Simulations Methodologies
  • Wetting dynamics at soft interfaces
  • Gibbs Free Energy- calculation methodologies in molecular simulations and their applications
  • Dynamics of thin polymer films on surfaces and influence of nano-objects on it  

Simulation Tools: 

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator); GROMACS; In-house codes 

Computational Facility: 

  • 2 x GPU workstations (Intel Xeon - 32 cores, 16 GB Nvidia RTX 5000, 64 GB RAM)
  • 2 x CPU workstation   (Intel Xeon - 48 Cores, 192 GB DDR4 RAM, 5 GB Nvidia Graphics Card )
  • Param Shivay Supercomputer @IIT (BHU) : 837 TeraFLop (192 CPU nodes, 20 high-memory CPU nodes, 11 GPU nodes)


Research Funding: 

  • Start-up Research Grant (SRG) by Science & Engineering Research Board (SERB), Government of India, 2021
  • Institute Seed Grant by IIT (BHU), Varanasi, 2019


Position opening:

       No funded position is available. Candidates with fellowship are welcome to join the group. 

update: June, 22

CμLIS members 

Computational μ-scopy Lab for Interfacial Science [CμLIS]

Senior Research Fellow

  • Mona Vishwakarma [2019]
  • Akanksha Soni [2019]

Junior Research Fellow

  • Priyanka Ghosh [2021-23]

M. Tech.

  • Chiragkumar C. Solanki [2021-23]
  • Deepanshu Bagwan [2021-23]
  • Khushal Raj Jogi  [2021-23]


  • Gauri Garg (M. Tech - July 2021)
  • Prateek Choudhury [July 2022]

ORCID   ||  Google Scholar

List of Publications:

  • Garcia E., Bhandary D., Horsch M. and Hasse H., A molecular dynamics simulation scenario for studying solvent-mediated interactions of polymers and application to thermoresponse of poly(N-isopropylacrylamide) in water, Journal of Molecular Liquids, 268, 294 (2018).
  • Bhandary D., Velachi V., Cordeiro M. N. D. S. and Singh J. K., Kinetics of Formation of Janus Gold Nanoparticles from Nano Droplets of Alkyl Thiols. Langmuir, 33 (12), pp 3056 (2017).
  • Velachi, V., Bhandary, D., Singh, J. K. and Cordeiro, M. N. D. S., Mixed-Ligand Coated Gold Nanoparticles at Striped Phases: New Insights from Molecular Dynamics Simulations, Journal of Chemical Physics, 144, 244710 (2016).
  • Bhandary, D., Benková, Z., Cordeiro, M. N. D. S. and Singh, J. K., Molecular Dynamics Study of Wetting Behaviour of Grafted Thermo-Responsive Polymer Brushes, Soft Matter, 12, 3093 (2016).
  • Vasumathi, V. Bhandary, D. Singh, J. K. and Cordeiro M.N.D.S., Structure of mixed self-Assembled Monolayers on Gold nanoparticles at three different arrangements, Journal of Physical Chemistry C, 119 (6), 3199 (2015).
  • Bhandary, D. Srivastava, K. Srivastava, R. and Singh, J. K. Effects of Electric Field on the Vapor−Liquid Equilibria of Nanoconfined Methanol and Ethanol, Journal of Chemical & Engineering Data, 59, 3090 (2014)
  • Bhandary, D. Khan, S. and Singh, J. K. Structure and Dynamics of n‐Alkanol Monolayers on a Mica Surface. Journal of Physical Chemistry C, 118, 6809 (2014).
  • Khan, S., Bhandary, D. and Singh, J. K. Surface Phase Transitions of Multiple-site Associating Fluids. Molecular Physics, 110, 37 (2012).
  • Bhandary, D., Arul, E. P. and Ghatak, A. Sub-surface Fracture of a Thin Metallic Foil under Impact Loading. International Journal of Solids and Structures, 48, 2902 (2011).
  • Bhandary, D., Madnani, V., Mondal, S. and Ghatak A., Microchannel Embedded Elastomeric Layers for Impact Damping. Journal of Adhesion, 87, 531 (2011).

Subjects Taught: 

CHO-102: Fluid Mechanics: ODD 2019-20, 2020-21, 2021-22, 2022-23
CHE-211: Equipment Design: Even 2019-20, 2020-21
CHE-204: Mass Transfer Operations - I: Even 2021-22

Laboratory course:

Heat Transfer Lab
Equipment Design Lab

Upcoming PG course: Molecular Simulations in Chemical Engineering


Administrative responsibilities:

  • Convener, Department Undergraduate Committee, 2020-21
  • Member, Department Under Graduate Committee 2019-21
  • Secretary, Purchase Committee, 2020

​Brief Academic profile:

I received a PhD in Chemical Engineering from the Indian Institute of Technology Kanpur and continued my post-doctoral research work at the Technical University of Kaiserslautern, Germany. My master's (M. Tech) and bachelor's (B. Tech) in Chemical Engineering are from IIT Kanpur and Calcutta University, respectively. My PhD thesis is focused on the structure and properties of mixed-thiol self-assembled monolayers on gold nanoparticles using molecular simulations. My research interests are the computational investigation of polymers' interfacial properties, responsive surfaces, and hydro-gels, calculation of free energy using MD and MC.