Welcome To Computational Nanoscience Group

Our focus is on the understanding and development of new materials for energy, environment and health applications. We use ab-initio methods, Monte Carlo and Molecular dynamics methods, Coarse-grain molecular dynamics and Brownian Dynamics to predicts properties of varied class of materials viz., nanoclusters, fluids, solids, metals, polymers. The properties of interests are: interfacial properties, phase diagrams (VLE,LLE,SLE), dynamical,electronic, thermal properties and rheological properties.


What we Do

Electronic, optical and structural properties of nanoparticle-polymer system
Bottom up approach for the development of battery material
Structure, dynamics and interfacial properties of nanofluids
Design of anti-icing, anti-fouling surfaces
Separation of Macromolecules using surface electrophoresis
Stable solid structure under confinement and free-energy of nano-crystals
Extraction of heavy Metal-Ion from aqueous medium.

Research Updates

Current Openings

Events 2020

FunMolSim (17-21 Feb 2020)

Workshop on fundamentals of molecular simulations which will focus on fundamental concepts of molecular simulations and its applications in solving a wide range of engineering problems.

Symposium (21-23 Feb 2020)

Molecular Simulations of Complex Fluids and Interfaces - Recent Advances and Challenges

2019

Congratulations to Dr. Atanu K Metya

Dr. Atanu K Metya, alumnus of our group, has been selected for the post of Assistant Professor in the Department of Chemical Engineering at IIT Patna

Oct, 2019

Congratulations to Dr. Debdip Bhandary

Dr. Debdip Bhandary, alumnus of our group, has been selected for the post of Assistant Professor in the Department of Chemical Engineering at IIT (BHU) Varanasi

June, 2019

Congratulations to Dr. Parul Katiyar

Dr. Parul Katiyar, alumnus of our group, has been selected for the post of Assistant Professor in the Department of Chemical Engineering at MNNIT Allahbad!

May, 2019

Congratulations to Dr. Tarak Patra

Dr. Tarak Patra, alumnus of our group, has been selected for the post of Assistant Professor in the Department of Chemical Engineering at IIT Madras!

March 22, 2019

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