OVERVIEW

Our research activities fall in the domain of thermal and fluid sciences and they involve application of concepts of heat transfer, fluid mechanics, thermodynamics, and other related subjects. Specifically, we work on the development and characterization of next-generation energetic materials. These are of relevance to rocket, space, and underwater propulsion , development of advanced explosives, hydrogen generation, and other energy-conversion applications. We work on problems of practical importance, but the focus is placed on fundamental sciences. Our work focusses on the following aspects:
(1) combustion
(2) propulsion
(3) heat transfer physics
(4) multi-phase flow dynamics
(5) quantification of thermodynamic and transport properties

SYSTEMS

Our focus has been on metal-based energetic materials, as they have very high energy densities. We are keen to also explore other energetic materials (such as CHNO based) that are relevant to propulsion and explosion applications. We endeavor to charaterize the following systems:
(1) Isolated metal particles or powders
(2) Novel metalized propellants
(3) Gelled liquid propellants
(4) Intermetallic systems
(5) Nanoscale thermites

METHODS

We do high-fidelity modelling and simulations that span a wide range of scales, from atomistic to meso- and macro scales. All theoretical studies are done in companion with experimental studies or in the context of experimental data to ensure that the developed model is valid and captures the essential physics of the problem. The atomistic-scale simulations include Density Functional Theory (DFT) simulations, Molecular Dynamics (MD) simulations, and Monte Carlo (MC) simulations. They enable us to obtain unique insights on the physiochemical properties and processes. The meso/macro simulations are essentially Computational Fluid Dynamics (CFD) simulations and are used to understand combustion and underlying physicochemical phenomena.

Using atomistic-scale simulations, we have been able to:
(1) under phase transformation in nanocrystals
(2) obtain inter-atomic potential functions (or force fields) for new systems
(3) obtain thermodynamic properties such interfacial free energies
(4) understand heat transfer mechanisms at nano-scales

Using meso- and macro-scale models, we have been able to
(1) compute burning rates and characterize flames of different propellants
(2) quantify propulsive performance (such as thrust and specific impulse) of novel propellants
(3) quantify heat transfer rates at nanoscales