Kinetics of jet fuel (Ph. D. Project):

Fig: Comparison of JP10(Jet Fuel) concentration between a smaller and a large system simulation at T = 2000K, ρ = 0.20 kg/dm3. The shaded area indicates statistical deviations in ReaxFF simulations.

With the current advancement of materials research, new materials are being developed which can withstand extremely high pressures and temperatures. This will lead to the development of next generation high-pressure jet engines, the primary goal of which will be to increase both fuel efficiency and flexibility and decrease the carbon footprint. The existing chemical kinetic models of these fuels used to represent their combustion chemistry have not been developed considering these extreme operating conditions. In this work we are exploring the use of ReaxFF to investigate reaction dynamics of Jet Fuel as well as some of the renewable fuel candidates for Jet Engines at these extremely high pressures and temperatures.

Kinetics of biodiesel surrogate components (M. S. Project):

A compact reaction scheme is derived for methyl butanoate from an existing detailed mechanism, revised based on newer experimental measurements and theoretical rate constant calculations, and comprehensively assessed for its component kinetic description. Thereafter, a constrained optimization approach is used to propose a surrogate to represent biodiesel fuel, consisting of methylbutanoate and n-dodecane, and assessed thoroughly (Fig. below). This work serves as our first step towards the development of a compact reaction scheme for a biodiesel surrogate which will be coupled with combustion studies to investigate the use of biodiesels and its blends with diesel in CI engines.

Fig: Ignition delays in a shock tube at P = 10 bar, phi = 0.25; symbols: experiments for biodiesel, solid lines: Surrogate (presented at the 10th U.S. National Combustion Meeting, 2017)

Most of the available studies are on high temperature kinetics of methyl butanoate oxidation, while some differences are noted between existing ones at lower temperatures. We are collaborating with PTB, Germany to investigate this aspect using Rapid Compression Machines, through which ignition delays of methylbutanoate at the low and intermediate temperatures (T<1000 K), have been measured. Our present work focuses on with developing a kinetic model for methylbutanoate to explain these experimental observations in addition to the ones already in literature.