Materials Engineering

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.

Sub Research areas

Gelation and network formation in polymer-grafted nanoparticles

Some initial work in our group, and from other groups suggests that polymer-grafted nanoparticles can for networks and equilibrium gels under the right conditions.  This is remarkable, since while gels are useful most gels represent non-equilibrium states that age, and disintegrate with time.  The idea of forming equilibrium gels which are non-perishable, is therefore attractive.  In this study we determine the conditions for the formation of equilibrium gels by grafted nanoparticles.

A basic understanding of coding is required.

Polymer grafted nanoparticles as separation and fuel cell membranes

Polymer membranes are popular in separation and fuel cell applications.  Moreover, nanoparticle-filled polymer membranes can simultaneously improve properties such as permeability and selectivity.  The challenge lies in stabilizing these membranes against phase separation.  Recent progress in grafting polymer onto the surface of nanoparticles may mitigate some of these challenges.  This project uses statistical mechanics to study the efficacy of grafted nanoparticles as effective membrane materials.

Basic programming ability is needed. 

The phase behavior of connected hard and soft particles.

A surprising new development in materials science and chemical engineering is the finding that mixtures of hard (colloidal), and soft (polymeric, or micellar) particles can self organize on length scales much larger than the diameter of either species.  In this project we explore the behavior of connected hard- and soft particles.  An elementary knowledge of coding is sufficient.

The role of shape in the self-assembly of polymer-grafted nanoparticles.

Traditionally, self-assembled structures are formed using chemical differences within a species.  Examples of this are the formation of micelles by detergents, and the formation of the phospholipid bilayer of the cell membrane.  In these systems it is the tendency to the hydrophobic and hydrophilic part to avoid each other that result in the self-assembled state.  However, a recent study (http://pubs.rsc.org/en/content/articlehtml/2017/sm/c7sm00230k) has pointed out that it is possible to form self-assembled states

The role of impurities in the self-assembly of polymer-grafted nanoparticles.

Traditionally, self-assembled structures are formed using chemical differences within a species.  Examples of this are the formation of micelles by detergents, and the formation of the phospholipid bilayer of the cell membrane.  In these systems, it is the tendency to the hydrophobic and hydrophilic part to avoid each other that result in the  self-assembled state.  However, a recent study (http://pubs.rsc.org/en/content/articlehtml/2017/sm/c7sm00230k) has pointed out that it is possible to form self-assembled state

Chemical sensor development for water contaminants and technology for their removal

Continuous monitoring of water quality parameters, like dissolved solids, metals, ions (arsenic, fluoride etc.), organics (phenol) is an important measurement, to ascertain quality and use of a water body, whether a flowing water-stream or a stagnant water-pool, like a lake.

Functional Nanoparticles: Experiments, modeling, simulation

Nanoparticles and their clusters show new and interesting properties different from bulk
materials due to their extremely small size (diameter) and large specific
surface area. It is thus critical to understand the variables that control
its formation leading to a desired property. Control of nanoparticle size,
size distribution and particle-cluster formation is the first step in all these applications. To gain
further insight into the mechanism of formation of nanoparticles and its clusters, we will