The research group working in the area of thermodynamics and molecular simulations study both hard matter, and soft matter systems, and have a wide variety of interests. Work carried on in the department is both applied and fundamental in nature. One of the areas of research pertains to the development of a multi-scale modeling scheme for compound semiconductors which find wide range of applications in the fabrication of opto-electronic devices. The group is also attempting to develop a computational scheme for rational solvent design for application to select the optimal solvent (or design a new solvent) for the extraction of a pharmaceutical intermediate synthesized using a biotransformation process. Novel multiscale simulation techniques are being developed which are motivated by the fact that reaction and diffusion mechanisms and their rate constants are still not well understood. These accelerated self- learning molecular models have addressed major challenges, namely, i) ability to find reaction and diffusion pathways and kinetic parameters spanning nanosecond to second timescales in a computationally feasible manner, ii) self-learning (automated) and computationally-parallelized techniques that can construct reaction networks on-the-fly, iii) machine-learning algorithms that predict the effect of local chemical bonding on the reaction kinetics, and iv) error estimates that ensure accurate prediction of materials evolution at experimental laboratory scales. The group also focuses on molecular simulations to understand, in detail, the interfacial phenomena and self-assembly process occurring in chemical systems.
The research is focused towards design and synthesis of porous material, superhydrophobic surfaces and confined and interfacial fluids. Another area of research group pertains to the non-equilibrium dynamics of dense suspensions and nanostructured materials. The group’s focus is in rheology and dynamics of dense colloidal suspensions that are of relevance to cosmetic, paint, pharmaceutical and petroleum industries. Research also focuses on the effect of anisotropies in the structure, phase behavior, and dynamics of soft condensed matter systems. Polymer nanocomposites, Pickering emulsions, soft-penetrable particles, and surface-corrugated colloids are current materials of interest.
The project aims at establishing a unified framework, currently lacking in the literature, to bridge the fragmented understanding of interfacial rheology in particle-stabilized emulsions and foams—spanning both introduced colloidal systems (such as silica and polystyrene) and in situ crystallizing species (such as monoglycerides and proteins).
The project aims at developing innovative, energy-efficient methodologies—currently lacking in optimized pipeline management—for the electrohydrodynamic remediation and prevention of wax blockages in crude oil transport. Building on fundamental research demonstrating that electric fields can break down wax networks into low-viscosity fluids to restore flowability, the candidate will investigate the precise mechanisms governing electric field interactions with paraffinic microstructures.
In this project, the interest is in understanding how active ingredients (whether a drug or a nutraceutical molecule) can be loaded in a gel-like capsule or in some similar platform (like a bead or a tablet), in a controlled manner.
The objective is to achieve controlled release of the active molecule from the capsule and from other substrates of interest, so as to maximize their concentration in the body.
Nanoparticles show new and interesting properties different from bulk materials due to their extremely small size (diameter), large specific surface area and spatial anisotropy. It is thus critical to understand the variables that control its synthesis, leading to a desired application. Control of mean nanoparticle size, particle size distribution and specially, anisotropic particle shapes is the first step in many of these applications, involving enhanced adsorption and reaction rates.
We have already developed a working prototype for killing and removal of
E. coli from water. It is based on our synthesized nanocomposite, made
of Ag-Cu nanoparticle impregnated on granular activated carbon and
packed into a filter column, which is driven by gravity-head of the water
We have already developed in our lab. an autonomous device for
real-time, water quality monitoring by both physical and chemical
sensors (some of the sensors being developed by us), with years of
earllier work in our lab. by a multidisciplinary team of Chemical, Mechanical and Electrical Engg. students.
Our group works on building computational models for self-organization in biological systems across scales with a vision of writing down the design principles of functional biomaterials. We use multiple tools of engineering and applied physics as the problem in hand needs. The specific problem will be decided based on the mutual interest of the student and the PI. Some example problems currently our group is interested are:
(i) Developing a particle-based simulation framework to study three dimensional self-assembly of cells.