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
News
Congratulations, Dr. Showkat Hassan
Dr. Showkat Hassan
Dr. Showkat Hassan's work "Efficient CO2 capture and activation on novel two-dimensional transition metal borides" gets published in ACS Applied Materials & Interfaces
Jun, 2022
Congratulations, Ms. Bavita Kumari
Ms. Bavita Kumari
Ms. Bavita Kumari successfully defended her masters project "The role of salts in the recovery of oil: A molecular simulation study
Jul, 2022
Congratulations, Ms. Snehitha Srirangam
Ms. Snehitha Srirangam
Ms. Snehitha Srirangam successfully defended her Masters thesis "Effect of pressure on ice nucleation under shear"
Jun, 2022
Congratulations, Dr. Amrita Goswami
Dr. Amrita Goswami
Dr. Amrita Goswami won Outstanding PhD Thesis award at 55 th convocation of IIT Kanpur
Jun, 2022
Congratulations, Ms. Jayasree Lekkala
Ms. Jayasree Lekkala
Ms. Jayasree Lekkala successfully defended her Masters project "Screening of hypothetical zeolites for the separation of Hydrogen isotopes"
Jun, 2022
Congratulations, Dr. Amrita Goswami
Dr. Amrita Goswami
Dr. Amrita Goswami successfully defended her Doctoral Thesis "Crystal nucleation: challenges and future horizons, under confinement and shear"
Nov, 2021
Congratulations, Dr. Atanu K Metya
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, Dr. Manish Maurya
Dr. Manish Maurya
Dr. Manish Maurya Successfully defended his Doctoral Thesis on "Molecular Simulation Studies on Selective Seperation of C02/SO2 from Flue Gas using Porous Materials"
Oct, 2019
Updates
CNIS Lab Updates
Research
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Symposium (21-23 Feb 2020)
Molecular Simulations of Complex Fluids and Interfaces - Recent Advances and Challenges ...
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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. ...
Openings
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Research Associate Sep 26, 2022
Ph.D. in Physics/ Physical Chemistry/Chemical Engineering. The candidate should have a significant background in molecular simulations and thermodynamics. The candidate should have a significant ex ...
Events
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Symposium (21-23 Feb 2020)
Molecular Simulations of Complex Fluids and Interfaces - Recent Advances and Challenges ...
-
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. ...