Our interest is to understand the storage and separation of CO2 in porous media (MOF, Carbon based porous material). In addition, we are looking thermodynamics and transport properties of the shale gases.
In this project, we are interested to understand the segregation mechanism of granular particles in variety of geometries using DEM simulations.
Phase transitions of nanoconfined fluids play a critical role in various
operations such as nanotribology, catalysis, adhesion and selectivity-driven
adsorption. Hence, understanding the physics of confined fluids is of immense
importance.
The surface coating of interfaces is of practical interest to technological
important areas such as sensors and coating. Wide range of properties such as
mechanical, electrical, optical, wear-resistant and corrosion-resistant can be
achieved by coating. Traditionally chemical treatments are performed to modify
the surfaces. However, physical treatment such as adsorption of nanoparticles on
a surface is very demanding as it provides more control of properties and
reusability of materials. The chemical and physical nature of a surface can be
modified by layer(s) of adsorbents. However, to control the process of
adsorption of nanoparticles on surface, the mechanism of the process should be
clear. The aim of this proposal is to understand the mechanism of adsorption of
nanoparticles on a polymeric surface, role of charges in the
adsorption/desorption mechanism. Further, we are interested in the mechanical,
thermal, optical and electrical properties of nanoparticle-polymer system. In
this area, we use QM-MD, coarse-grained simulation, DLVO theory and experiments.
Wetting behavior of fluid-solid interfaces is of practical interest to technological important areas such as sensors, superhydrophobic and anti-ice surfaces. Wetting of patterned surfaces by liquids plays a key role in the fields of nano-fluidics and biophysics. Increase in demand of new nano-based technologies requires having a clear picture of wetting behavior on functional surfaces. Particular, the nature of functionalization and how the wetting behavior is affected is of considerable importance to the development of new materials. In this direction, we are studying the wetting transitions of polar and polymeric fluids on functional and textured surfaces using molecular modeling and simulations. Further, our interest is to understand the kinetics and thermodynanics of supercooled liquid on surfaces.