Jayant Singh Group

about

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

Contact Form

• GitLab

Funding

On Going Projects

From Government Agencies

1. Understanding the self-assembly behavior of amphiphillic molecules on surfaces, DST 2013-2016, ₹ 5.4 millions
2. Advanced Computation and Research, MHRD, 2013-2018, ₹ 57 millions
3. Center of Material Modeling, Mechanics and Applications, MHRD, 2014-2019, ₹ 68.9 millions
4. Molecular Simulation study of the wetting behavior of polymer grafted silica surfaces, DST, 2013-2017, ₹ 0.46 million

From Industry

1. Understanding adsorption-desorption mechanism of nanoparticles on surfaces, Unilever, 2013-2014, ₹ 1.55 million

Completed Projects

From Industry

1. 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
2. Electronic, Optical, Structural and Dynamical Properties of ZnS-PMMA Nanocomposite, Samsung R&D, 2011-2012, ₹ 2.50 millions
3. Development of extra light and strong anti-weathering nets, Ingen, 2011-12, ₹ 0.73 million

From Government Agencies

1. Segregation of vibrated granular materials, DST 2011-2014, ₹3.38 millions
2. Polymer-nanofiber separator for batteries, DST, 2011-2014, ₹ 4.14 millions
3. Wetting behaviour of aqueous organic fluids on functinal surfaces, UP-CST, 2010-2013, ₹ 0.6 millions
4. Molecular simulation of wetting transitions of functional surfaces, CSIR, 2009-2012, ₹ 1.2 millions
5. Structural and dynamical properties of organic and acqueous fluids at nanoscale, DST,2010-2013, ₹ 3.35 millions
6. Setting up of a supercomputing facilty at IIT Kanpur, DST, 2010-2013, ₹ 99.6 millions
7. Improving the wettability of liquid Sodium on Metal/Alloys, DAE-IGCAR, 2009-2011, ₹ 1.586 millions
8. Monte Carlo Simulation Study of Metal-Ion Solvent Systems, DAE-BRNS, 2009-2012, ₹ 3.625 millions
9. Mesostructured Functional Thin Films and Interfaces of Soft Materials, IRPHA, DST, 2007-2011, ₹ 49.5 millions
10. Segregation in Heterogeneous Media, IIT Kanpur, 2007-2010, ₹ 0.5 million
11. Molecular simulation of associating fluids and their mixtures. DAE-BRNS, 2006-2009, ₹1 million
12. Phase equilibria and interfacial properties of fluid and their mixture in nanoporous materials, DST, 2006-2009, ₹1.881 millions
13. Structure, dynamics and phase behavior of complex fluids via Molecular Simulation, IIT Kanpur, 2006-2007, ₹0.9 million

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