Computational Research

Our department has a large group of people working in front line computational research in chemical engineering and allied areas. Depending upon the applications, our faculty use different computational techniques that may cover a range of length and time scales spanning atomic to geological scales. On one end of this spectrum, quantum mechanical computations for property estimation is being done while on the other end we have faculty involved in designing optimal water distribution networks over cities and in modeling non-conventional energy resources. Looking at it from another perspective, our faculty’s research interests span from fundamental studies to industrial applications based on the present and future needs. This distribution is very broad, however the following classification encompasses these areas.
Reactions and Catalysis

To elucidate the reaction mechanisms and kinetic of reactions few of our faculty use computations tools such as quantum chemical ab-initio calculations, density functional theory (DFT) calculations, classical kinetic pathway modeling and stochastic population balances. Some applications include micro-kinetic modeling, complex transformations in oxidation and pyrolysis, gas hydration nucleation and growth, and nanoparticle formation in microheterogeneous dispersed media. Coarse grained MD simulations and mesoscale simulations are used to fill the gap between the accessible scales in simulations and experiments. On a larger scale, computations using gradient based transport methods are used to learn about CO2 capture processes and electrochemical storage.
Soft Matter and Phases 

With an objective of understanding mesoscale systems and their behavior, our faculty uses a variety of techniques such as Monte-Carlo, Molecular Dynamics, Brownian Dynamics, Lattice Boltzmann and continuum field simulations. With a combination of these tools based on equilibrium and nonequilibrium approaches, they are involved in investigating the physical behavior of charged and uncharged synthetic polymers in glassy, melt and solution phases. Current areas and applications include thermoplastics, polyelectrolytes and polymer-surfactant mixtures, protein aggregation and disease prevention, nanoparticle-biomolecular interactions in nanomedicine, pickering emulsions for enhanced oil recovery, active systems and interfacial flows, complex fluids and rheological behaviors, microfluidic systems, multicomponent mass transfer in gases and liquids and fluid phase equilibria.

Process and Systems Engg
Using various optimization tools, data analysis, multivariate statistical analysis including time series analysis our faculty are involved in investigating undertraining propagation in information theory, combinatorial chemistry, development of medical devices, particle synthesis and in designing and controlling water distribution networks. These are accompanied computations for model developments, process monitoring, fault diagnoses and network reconstruction. There is also current interest in working towards development of point of care devices, intensifying processes in microfluidic systems, developing computational tools for micro-fluidic systems with regard to lab on chip applications for various bio and pharma
industries. Biochemical/Chemical biology (Ethaya,Push):Our faculty are interested in understanding the protein aggregation mechanisms with regard to disease prevention, interaction between nanoparticles and biomolecules for the development of nanomedicines and development of medical devices. For their research, they use a combination of tools ranging from molecular dynamics, Monte Carlo, kinetic Monte carlo simulations as well as both steady and unsteady coarse grained computations.


Fundamental as well as application oriented research in the area of transport of heat, mass and momentum invariably need robust computational tools at various length and time scales. Our faculty are working on conduction and convection heat transfer, microwave heating, droplet microfluidic systems, developing solvers for multiphase flow systems, mean field and mesoscale compuations for reactor design and optimization, semi-theoretical tools for conventional and non-conventional energy systems.