The CNISL 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. We also actively develop methods and tools in this area. We are further using machine learning and AI for accelerating the discovery of new materials and drug.


Current Projects

Integrated molecular simulation platform for drug/material discovery, with Prescience Insilico
Bottom up approach for the development of battery material
Understanding the strucure and phase diagram of electrolyte in presence of surfactants
Self-assembly of amphiphilic molecules in supercooled solvents using coarse-graining methods
Molecular design of sensors
Automated screening of materials for CO2 separation and storage
Discovery of novel ice phases under extereme conditions

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. Manish Maurya

Dr. Manish Maurya Successfully defended his Doctoral Thesis on "Molecular Simulation Studies on Selective Seperation of C02/SOsub>2 from Flue Gas using Porous Materials"

Oct, 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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