CNIS Lab

Jyoti Sahu (May, 2019 - June, 2020)  

Assistant Professor, NIT Trichy (jsahu1986@gmail.com)

Research Topic: Interfacial the behavior of the oil-water-electrolyte system on substrates in the presence of surfactants and nanoparticles

Praveen Sappidi (Aug, 2017 - Oct, 2019)  

Assistant Professor, IIT Jodhpur (praveenche@gmail.com)

Research Topic: Molecular Dynamic Simulations

Arun K. Singh (Aug, 2016 - Aug, 2019)  

Assistant Professor, (aruniitr09@gmail.com)

Research Topic: Oil water seperation and Interfacial Science

Rima Biswas (Dec, 2018 - Oct, 2019)  

Postdoctoral scholar, National Taiwan University (biswasrima622@gmail.com)

Research Topic: Carbon Dioxide Absorption by using Ionic Liquid

Preeti (Sep, 2017 - Mar, 2019)  

Assistant Professor, (preeti@iitk.ac.in)

Research Topic: Adsorption and desorption behavior of nanoparticles on polymeric surface

Shruti Mishra (Dec, 2017 - Oct, 2019)  

Scientist, NDDB Gujrat (shrutim@iitk.ac.in)

Research Topic: Nano-composites for water remediation

Vivek Yadav (Aug, 2017 - Oct, 2019)  

Assistant Prof. of Chemistry, Allahabad University, (None)

Research Topic: Statistical Mechanics, Ab initio molecular dynamics, 2D Layered Material Docking

A. Nagaraj (Feb, 2021 - Feb, 2023)  

Assistant Professor, (nraj1613@gmail.com)

Research Topic: NOVEL FUNCTIOANLIZED METAL ORGANIC FRAMEWORKS FOR CO2 CPATURE

Vanshree Parey (November, 2020 - July, 2022)  

Post Doctoral Researcher, ICIQ, Spain (vanshreeparey06@gmail.com)

Research Topic: Understanding of Electrochemical mechanism for MXenes capture and conversion into hydrocarbon fuels

Mayank Gupta (Feb, 2022 - Feb, 2023)  

Post. Doctoral Fellow, Institute of Porous Materials of Paris IMAP (gmayank@iitk.ac.in)

Research Topic: Water and thermally stable metal–organic frameworks and their composites for CO2 capture, storage, and conversion

Bushnagar Adivaiah (July 2022 - February 2024)  

Senior Project Scientist, IIT Bombay (johnholy99@gmail.com)

Research Topic: Computational framework for design of battery materials

Satyabrata Subudhi (March 2023 - Nov 2023)  

Post. Doctoral Fellow, South Korea (ssubudhi@iitk.ac.in)

Research Topic: MOF based photo-catalytic materials effective towards Organic Transformations and Gas adsorption.

Sangeeta Mahala (November 2023 - February 2024)  

Senior Project Scientist, University of Kansas, USA (sangeetamahala97@gmail.com)

Research Topic: Synthesis of porous adsorbent for CO2 capture & conversion to useful chemicals

Aswathi Mohan T (December 2023 - )  

Senior Project Scientist, IIT Kanpur (aswathimohant@gmail.com)

Research Topic: Material discovery for CO2 capture and utilization

Joydipto Bhattacharya (May 2024 - )  

Assistant Manager, Ireland (roni.bhattacharya1995@gmail.com)

Research Topic: Li-Ion Batteries

Gore Sonali Sukhdev (September 2024 - )  

Assistant Manager, CEAT Tyres (sonaligores@gmail.com)

Research Topic: Investigate the change in water activity upon aggregation of surfactant molecules in the presence of other solutes.

Amol Vitthal Tagad (2025 - )  

Senior Project Scientist, IIT Kanpur (amolt@iitk.ac.in)

Research Topic: Metal-organic frameworks (MOFs) inhibit ice recrystallization by disrupting the growth and reorganization of ice crystals, likely through surface interactions and hydrogen bonding. We employing the density functional theory (DFT) calculations and molecular dynamics (MD) simulations to investigate this phenomenon.

Debabrata Pramanik (Aug, 2019 - June, 2022)  

Assistant Prof. of Physics, SRM University, (vineetk@iitk.ac.in)

Research Topic: Understanding complex rare event systems using enhanced sampling techniques

Showkat Hassan (Jan, 2018 - Jan, 2022)  

Harish Chandra Research Institute, (mirshowkat07@gmail.com)

Research Topic: Thermo-electric properties of layered materials for sustainable energy, condensed matter physics

B Moses Abraham (Aug 2020 - )  

Fullbright Fellow, Drexel University, USA, (mosesabrahamb@gmail.com)

Research Topic: Machine Learning Driven Discovery of 2D MXene Catalysts for CO2 Reduction to Hydrocarbon Fuels

Arpita Srivastava (2020 - 2021)  

Assistant Professor, NIT Calicut (srivastava.4@iitj.ac.in)

Research Topic: Self-aggregation behavior of tri-block copolymers

Shubham Tiwari (2015 - 2023)  

Post Doc, NTU Taiwan (subhamt@iitk.ac.in)

Research Topic: Impact of NPs and inorganic salt on thermodynamic and structural properties of fluid-fluid interface

Prosun Halder (2016 - January, 2023)  

Scientist, Prescience Insilico Limited (halderprosun7@gmail.com)

Research Topic: Adsorption study of nano-porous materials

Amrita Goswami (2016 - 2021)  

Post Doc., University of Iceland, University of Iceland (amritag@iitk.ac.in)

Research Topic: Ice Nucleation, Topological network criteria

Mangesh Bhendale (2018 - 2024)  

Post Doc, University of Houston, USA (mbhendle@iitk.ac.in)

Research Topic: Self-assembly of amphiphilic copolymers under supercooled conditions

Manish Maurya (2013 - 2019)  

Post. Doctoral Fellow, Ohio State University (manishmm@iitk.ac.in)

Research Topic: CO₂ adsorption study.

Debdip Bhandary (2010 - 2016)  

Assistant Professor, IIT (BHU), Varanasi (debdip.bhandary@gmail.com)

Research Topic: Nanoparticle induced supression of dewetting

Atanu K. Metya (2010 - 2012)  

Assistant Professor, IIT Patna (atanumta@iitk.ac.in)

Research Topic: Study of ice nucleation in presence of foreign substances

Parul Katiyar (2013 - 2018)  

Assistant Professor, MNNIT Allahbad (parulk@iitk.ac.in)

Research Topic: Behavior of Nanopartiecles at interfaces: Structure Dynamics and Thermodynamics

Anitha Kommu (2011 - 2017)  

Post Doc., University of Wyoming ()

Research Topic: Removal of Heavy Metal ions and Organic Pollutants from Industrial Wastewater using Nanomaterials

Sadanandam Namsani (2011 - 2017)  

Senior Staff Engineer, Applied Material India, Bengaluru (sada.rams@gmail.com)

Research Topic: Force field development and prediction of thermal conductivity of nanocomposites

Chandan Kumar Das (2008 - 2014)  

Assistant Professor, NIT Rourkela ()

Research Topic: Study of the Effects of Confinement on Melting Transition of Lennard-Jones and Dipolar Fluids

Tarak Kumar Patra (2008 - 2014)  

Assistant Professor, IIT Madras ()

Research Topic: Coarse-grained molecular simulations of polymers and nanocomposites: Structure, dynamics and phase behavior

Sandip Khan (2006 - 2012)  

Assistant Professor, IIT Patna ()

Research Topic: On The Phase Transitions of Hydrogen Bonded Fluids on Chemically and Physically Modified Surfaces

Prathima Gajbhiye (2005 - 2011)  

Assistant Professor, ISM Dhanbad ()

Research Topic: Synthesis of Benzimidazole group modified grafted PVA based Membranes for Applications in Direct Methanol Fuel Cell

Sudhir Kumar Singh (2004 - 2012)  

Associate Professor, Thapar University ()

Research Topic: Phase Equilibria and Interfacial Properties of Confined fluids

Ashish Bhateja (2008 - 2014)  

Assistant Professor, IIT Goa ()

Research Topic: Segregation of granular material: Theory, Experiments and Simulations

Prasad Sonar (2013 - 2019)  

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Research Topic: Granular flows over rigid inclined bases that are either spring supported or externally vibrated

Prantar Dutta (2018 - 2020)  

Researcher, Tata Research Development and Design Centre (prantar@iitk.ac.in)

Research Topic: Study of Drug-Lipid Interactions in Lipid Membranes using Molecular Dynamics Simulations

Tek Chand (2018 - 2019)  

Software Development Engineer, ZeMoSo Technologies (tekchand@iitk.ac.in)

Research Topic: Development of portable device for simultaneous determination of soil nutreints

Prerna (2017 - 2019)  

Doctoral Student, University of Minnesota (prerpd@iitk.ac.in)

Research Topic: Ice nucleation and water dynamics study

Ankit Srivastava (2017 - 2018)  

GET, NFL(National Feertilizer Limited) ()

Research Topic: Development of sol-gel membrane for sensing nitrate ions

Sauradeep Majumdar (2016 - 2018)  

Doctoral Researcher, EPFL (École polytechnique fédérale de Lausanne) (None)

Research Topic: Adsorptive separation of CO2 from multicomponent gas mixtures in nanoporous materials

Chandra Shekar Sahu (2016 - 2018)  

Product Analyst, Mesho (None)

Research Topic: Development of Handheld Device for Measurement of Micro and Macro Nutrients Concentration in Soil

Ketan Kumar (2015 - 2017)  

MBA, IIM Kolkata ()

Research Topic: Simple and green fabrication of recyclable highly hydrophobic/superoleophilic magnetic sorbents and filter paper for removal of oils and organic solvents from water

Sandeep Charan (2014 - 2016)  

Manager, American Express, New York, United States (None)

Research Topic: A Molecular Simulation Study of CO2 Adsorption using Functionalized and Non – functionalized CNTs

Naveen Rangera (2014 - 2016)  

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Research Topic: Effect of Different Surfactants on the Interfacial Behavior of n-Hexane-Water System in Presence of Silica, Titania and ZnO Nanoparticles

Nisha Masawan (2013 - 2015)  

Assistant Manager, Indian Oil Corporation Limited, Delhi (None)

Research Topic: Adsorption of silica nanoparticles on cellulose surface

Akshay Bansal (2013 - 2015)  

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Research Topic: A Density Functional Study of Inhomogeneous Fluids

Aman Sharma (2012 - 2014)  

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Research Topic: Molecular Simulations of Shale Gas Adsorption and Diffusion in Inorganic Nanopores.

Pooja Sahu (2011 - 2013)  

Scientist, BARC ()

Research Topic: Design, screening of ligands and fixing on a solid matrix to be used for isotope separation in chromatographic mode using advanced computation and experimental validation

Utsav Kumar (2011 - 2013)  

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Research Topic: Predicting Health of Lithium-ion Battery Using Multiscale Modeling

Haritha Banothu (2011 - 2013)  

Assistant Professor, RGUKT Basar ()

Research Topic:  Screening solvents for the removal of alkali metal ions from aqueous-organic system using molecular simulation

Rakesh Kandiboina (2009 - 2013)  

Staff Engineer, Bloom Energy Pvt Ltd- Product Development (None)

Research Topic: Structural and Transport properties of imidazolium based ionic liuids as electrolytes in Li-ion battries

Abhiram Hens (2008 - 2010)  

Assistant Professor NIT Durgapur, (None)

Research Topic: Vapor - liquid phase transition of sodium and 2D polymeric fluids

Ravi Chandra Dutta (2008 - 2010)  

PhD, Univ. of Queensland ()

Research Topic: Wetting Properties of Water on Smooth and Textured Surfaces: A Molecular Dynamics Study

Vishwa PS Marthi (2008 - 2010)  

Graduate student, Buffalo, New York, United States (None)

Research Topic: Vapor-liquid phase transition of associating fluids under slit-pore confinement

Naresh DJ (2007 - 2009)  

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Research Topic: Virial Equation of States of simple, associating and Colloidal fluids: A Monte Carlo study

Subimal Jana (2008 - 2009)  

Deputy Manager, Engineers India Limited, Gurgaon (None)

Research Topic: Phase behavior of square-well fluids in slit pores

Rohan Awasthi (2006 - 2008)  

Assistant Manager (Process, Quality & Mechanism), RHI Magnesita India Limited (Formerly: Orient Ref (None)

Research Topic: Simulation of Direct Methanol Fuel Cell (DMFC)

Naresh A Kumar (2006 - 2008)  

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Research Topic: Well fluids and one-site associating fluids in repulsive porous media

Lekkala Jaya Sree (2020 - 2022)  

Management Trainee, Navin Fluorine International Limited (jayasreelekkala1996@gmail.com)

Research Topic: Gas separation using porous materials: ML and MC

P. Santosh Kumar (2020 - 2022)  

Data Scientist, Tiger Analytics (mlexpert2603@gmail.com)

Research Topic: Screening of surfactant based on its effects on stability of the bio-enzymes formulated into laundry liquids

Bavita Kumari (2020 - )  

Management Trainee, ICICI (babitaanjani@gmail.com)

Research Topic: Force Field Development

Snehitha Srirangam (2020 - 2022)  

PhD Scholar, University of Amherst, USA (snehitha9988@gmail.com)

Research Topic: Understanding the effect of shear on Ice Nucleation

Vipin Kumar (Dec 2021 - )  

PhD, IISc Banglore, (vipinkr21@iitk.ac.in)

Research Topic: Understanding wettability of oil at different surfaces at brine condition

Priyanka Sinha (Dec 2021 - May 2023)  

Reliance, Mumbai, (psinha21@iitk.ac.in)

Research Topic: Machine Learning driven Discovery of two-dimensional catalysts for Hydrogen Evolution Reaction

Aindrila Indra (Dec 2021 - May 2023)  

Reliance, Jamnagar, (aindrilai21@iitk.ac.in)

Research Topic: Understanding the role of polymers on the nucleating behaviour of water in dilute supercooled solutions using Molecular Dynamics Simulations

Dantuluri Roshini (Dec 2021 - May 2023)  

PhD, University of Michigan, (rdantuluri21@iitk.ac.in)

Research Topic: A Combined DFT and Machine Learning Aided Screening of 2D photo-catalysts for efficient Hydrogen generation

Ajinkya Sanjay Athawale (Dec 2021 - 2023)  

Data Scientist, MLA Group (ajinkya21@iitk.ac.in)

Research Topic: Selective adsorption of CO2 using MOF

Bhumesh G Panchal (Jan 2024 - Jun 2024)  

PGET, Reliance Industries Ltd., (bhumeshgp23@iitk.ac.in)

Research Topic: Inverse design of porous materials for gas separation using machine learning empowered molecules simulation

Surabhi Sharma (Jan 2024 - Jul 2024)  

General Position A, Tokyo Ohka Kogyo Co. Ltd. (surabhi23@iitk.ac.in)

Research Topic: Experiments& Modelling of novel materials for CO2 capture & conversion

Ashar Ahmad (2019 - 2020)  

Digital Product Analyst, American Express (ashara@iitk.ac.in)

Research Topic: Soil Testing Device, CO2 adsorption on MOFs

Suraj K (2019 - 2021)  

PhD, University of Michigan (surajkm@iitk.ac.in)

Research Topic: Study of Salt-Water system under confinement

Soumyadeb Ghosh (2019 - 2021)  

Management Trainee under Future Leadership Program, Navin Flourine International Limited (soumi@iitk.ac.in)

Research Topic: Surfactactant contribution to reduction of interfacial tension Structure of micelles formed