Research Projects

  • 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. Though experimental techniques have improved drastically over the last couple of decades, it can still be difficult to explain phenomena seen in geometrical confinements at the nanoscale. Molecular modeling and simulation, with increasing computing power and resources, further aided by the development of smart computational algorithms, has been extremely useful to overcome these issues; the clarification of ambiguity observed in experiment, the provision of precise explanation, and the discovery of novel phenomena at the nanoscale are just a few of the benefits of the simulation approach. In this context, we are interested in the development of novel molecular simulation methods to predict the phase diagram of confined fluids, and understand the transport phenomena of fluids in such geometry. Particularly, we are interested in capillary condensation analysisd solid-liquid phase transition, and rheological properties of fluids under nanoconfinement.

  • 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.

  • 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.

  • In this project, we are interested to understand the segregation mechanism of granular particles in variety of geometries using DEM simulations

  • Wetting behavior of fluid-solid interfaces is of practical interest to technological important areas such as sensors, super hydrophobic 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 thermodynamics of supercooled liquid on surfaces.