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. The properties of interests are: interfacial
properties, phase diagrams (VLE,LLE,SLE), dynamical,electronic, thermal
properties and rheological properties.
What We Do
Electronic, optical and structural properties of nanoparticle-polymer system
Bottom up approach for the development of battery material
Structure, dynamics and interfacial properties of nanofluids
Design of anti-icing, anti-fouling surfaces
Separation of Macromolecules using surface electrophoresis
Stable solid structure under confinement and free-energy of nano-crystals
Extraction of heavy Metal-Ion from aqueous medium.
contact
Physical Address
DEPARTMENT OF CHEMICAL ENGINEERING
INDIAN INSTITUTE OF TECHNOLOGY KANPUR
KANPUR-208016; INDIA
Office: 469, Faculty Building (FB)
Phone: +91-512-259 7017 (Computational Lab); 6850 (Expt. Lab)
Fax: 91-512-259 0104
Understanding the self-assembly behavior of amphiphillic molecules on
surfaces, DST 2013-2016, ₹ 5.4 millions
Advanced Computation and Research, MHRD, 2013-2018, ₹ 57 millions
Center of Material Modeling, Mechanics and Applications, MHRD, 2014-2019, ₹
68.9 millions
Molecular Simulation study of the wetting behavior of polymer grafted silica
surfaces, DST, 2013-2017, ₹ 0.46 million
From Industry
Understanding adsorption-desorption mechanism of nanoparticles on surfaces,
Unilever, 2013-2014, ₹ 1.55 million
Completed Projects
From Industry
Understanding the nanoscale properties related to diffusion, surface stress
and modulus of lithium ion cell materials using atomistic simulations,
General Motors, 2011-2012, ₹ 3.1 millions
Electronic, Optical, Structural and Dynamical Properties of ZnS-PMMA
Nanocomposite, Samsung R&D, 2011-2012, ₹ 2.50 millions
Development of extra light and strong anti-weathering nets, Ingen, 2011-12,
₹ 0.73 million
From Government Agencies
Segregation of vibrated granular materials, DST 2011-2014, ₹3.38 millions
Polymer-nanofiber separator for batteries, DST, 2011-2014, ₹ 4.14 millions
Wetting behaviour of aqueous organic fluids on functinal surfaces, UP-CST,2010-2013, ₹ 0.6 millions
Molecular simulation of wetting transitions of functional surfaces, CSIR,2009-2012, ₹ 1.2 millions
Structural and dynamical properties of organic and acqueous fluids at
nanoscale, DST,2010-2013, ₹ 3.35 millions
Setting up of a supercomputing facilty at IIT Kanpur, DST, 2010-2013, ₹ 99.6millions
Improving the wettability of liquid Sodium on Metal/Alloys, DAE-IGCAR,2009-2011, ₹ 1.586 millions
Monte Carlo Simulation Study of Metal-Ion Solvent Systems, DAE-BRNS,2009-2012, ₹ 3.625 millions
Mesostructured Functional Thin Films and Interfaces of Soft Materials,
IRPHA, DST, 2007-2011, ₹ 49.5 millions
Segregation in Heterogeneous Media, IIT Kanpur, 2007-2010, ₹ 0.5 million
Molecular simulation of associating fluids and their mixtures. DAE-BRNS,2006-2009, ₹1 million
Phase equilibria and interfacial properties of fluid and their mixture in
nanoporous materials, DST, 2006-2009, ₹1.881 millions
Structure, dynamics and phase behavior of complex fluids via Molecular
Simulation, IIT Kanpur, 2006-2007, ₹0.9 million
News
New Site Layout
Made with Jekyll by Rohit Goswami.
Congratulations to Dr. Atanu K Metya!
Successfully defended his Doctoral Thesis on Ice Nucleation in the Presence of Foreign Substances
Congratulations to Manish Maurya!
Article named Treatment of Flue Gas Using Graphene Sponge: A Simulation Study by Manish has been accepted. Keep up the good work!!
Congratulations to Parul Katiyar!
For bagging the best poster presentation award at Research Scholar Day, IIT Kanpur, 2017.
Congratulations to Anitha Kommu!
On completion of her doctoral degree. Her thesis was titled Removal of Heavy Metal ions and Organic Pollutants from Industrial Wastewater using Nanomaterials. Wishing her good luck in all her future endeavours as Dr. Anitha Kommu !!
Congratulations Sadanandam Namsani!
Heartiest congratulations to Sadanandam Namsani on completion of his doctoral degree. Wishing him good luck in all his future endeavours as Dr. Sadanandam Namasani !! The thesis entitled Force field development and prediction of thermal conductivity of nanocomposites
Congratulations Dr. Arun Kumar Singh!
Heartiest congratulations to Dr. Arun Kumar Singh on winning the International Association of Advanced MaterialsScientist Medal for the year 2017. We once again congratulate Dr. Arun K Singh for this great achievement and wish many more awards and all the very best for his future life!!
Congratulations Dr. Nihar Biswal and Mr. Naveen Rangera!
Heartiest congratulations to Dr. Nihar Biswal and Mr. Naveen Rangera for the First experimental research paper!!
Congratulations Dr. Nihar Biswal and Mr. Naveen Rangera!
Heartiest congratulations to Dr. Nihar Biswal and Mr. Naveen Rangera for the First experimental research paper!!
Congratulations Sadanandam Namsani!
The manuscript has been accepted in The Journal of Physical Chemistry BEffect of Different Surfactants on the Interfacial Behavior of n-Hexane-Water System in Presence of Silica Nanoparticles
Congratulations Sadanandam Namsani!
Sadanandam’s manuscript has been accepted in Faraday DiscussionsDewetting dynamics of gold film on graphene: Implications for nanoparticle formation
Feature and Cover Article!
Featured and cover article on J. Chem. Phys. 141, 204701 (2014); Ice and water droplets on graphite: A comparison of quantum and classical simulations.