Computational Nanoscience and Interfacial Science Lab

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The CNISL Group

Our focus is to understand and expedite the understanding and development of new molecules for energy, environment, and health applications. We use ab-initio tools, Monte Carlo and Molecular dynamics, and Coarse-grain molecular dynamics. We also actively develop methods and tools in this area. In addition, we are further using machine learning and AI to accelerate the discovery of new materials and drugs. The key projects are

  • CO2 capture and conversion using novel materials
  • Hydrogen generation and storage
  • Supercooled liquid, nucleation
  • Surfactant-oil-salt thermodynamics
  • Thermodynamics of Lipid-drug systems

In addition to the above, we actively work in product development. The current projects are in the area of soil health and cancer detection.

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

Hydrogen Generation and Storage from biomass.

Hydrogen Generation and Storage from biomass.

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