Dr. Jayant K.Singh
Group

RECENT HAPPENINGS

 

October 2011
Usinge xtensive molecular simulation, Sandip has shown the prewetting behaviour of molecular system on functional surface, for the first time. See J. Phys. Chem. C. 115, 17861 (2011) for more details.
August 2011
Rajat in his paper J. Phys. Chem. C. 115, 12448 (2011) has looked into the role of hydrophobic and hydrophilic surfaces on the behaviour of water under confinment. In particular, he has brought in detail the roles of different surface layers in the phase equlibria and critical point. The behaviour is seen drastically different in mica and graphite pores.
April 2011
Tarak has demonstrated using coarse grain BD that surface can be an effective way to segrated high molecular weight DNA. See App. Phys. Letter, 98,164102 (2011) for more details.
20 Oct 2010
The crossover behavior of fluid from 3D to 2D is significantly effected by the pore shape and surface morphology. See the Singh et al in FPE, 300 (2011) 182 for more details
July 2010
Line tension plays an important role on the behavior of the droplet on the surface. How line tension changes with contact angle and what would be the line tension at wetting temperature. See Dutta et al. in FPE (2011) In press, doi:10.1016/j.fluid.2010.07.006
17 March 2010
Nonlinear behaviour of fluid properties in nanopores is further investigated by Sudhir et al and found to be in general true for all types of fluids. However, there is a certain range of pore size where surface starts playing role. See recent papers in J. Phys. Chem B

 

 

QUICK CONTACT
 Tel: 0512-2596141 
0512-2597017
Email: jayantks@iik.ac.in  jayantks@iitk.ac.in 
...DEPARTMENT OF CHEMICAL ENGINEERING...
INDIAN INSTITUTE OF TECHNOLOGY KANPUR

WELCOME TO COMPUTATIONAL NANOSCIENCE GROUP

Our focus is on the understanding and development of new materials for energy, environement and health applications. We mainly use molecular simulation methodogligies to predict the structure, stability and dynamics of various fluids and their mixtures in bulk and confined states. To understand the phenomena at interfaces (for example, organic fluid near functional surfaces, water-air phase behavior under hydrophobic/hydrophilic surfaces etc) of pure and mixtures of fluids, optical and electronic proerties of nanoparticle, nanoparticle-polymer system, segregation of granular mixture we apply and develop methodologies within the framework of quantum simulation, ab-initio molecular dynamics, classical Molecular Dynamics, Monte Carlo Techniques, Dissipative Particle Dynamics, Brownian Dynamics, descrete particle dynamics and CFD

 

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WHAT WE DO

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