Computational Nanoscience and Interfacial Science Lab

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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

Integrated molecular simulation platform for drug/material discovery, with Prescience Insilico

Development of Battery Material

Bottom up approach for the development of battery material

Electrolyte in Presence of Surfactants

Understanding the strucure and phase diagram of electrolyte in presence of surfactants

Self-assembly of Amphiphilic Molecules

Self-assembly of amphiphilic molecules in supercooled solvents using coarse-graining methods

Molecular design of sensors

Molecular design of sensors

CO2 separation and storage

Automated screening of materials for CO2 separation and storage

Discovery of Novel Ice Phases

Discovery of novel ice phases under extereme conditions

News

Updates

CNIS Lab Updates

Research

  • 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 ...

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Openings

  • Post-doctoral Application Nov 01, 2020
    We are looking for post-doctoral researchers in the group. The candidate should have a Ph.D. in Physical chemistry/Computational Physics/Chemical Engg./ Material Sc. and Engg. with a strong theoretica ...

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Events

  • 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 ...

View All