JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation

Abstract

a b s t r a c tThis work presents shock tube experiments and kinetic modeling efforts on the pyrolysis and combustion of JP-10. The experiments were performed at 6-8 atm using 2000 ppm of JP-10 over a temperature range of 1000-1600 K for pyrolysis and oxidation equivalence ratios from 0.14 to 1.0. This work distinguishes itself from previous studies as GC/MS was used to identify and quantify the products within the shocked samples, enabling the tracking of product yield dependence on equivalence ratio as well as identifying several new intermediates that form during JP-10's decomposition. A detailed, comprehensive model of JP-10's combustion and pyrolysis kinetics was constructed with the help of RMG, an open-source reaction mechanism generation software package. The resulting model, which includes 691 species reacting in 15,518 reactions, was extensively validated against the shock tube experimental dataset as well as newly published flow tube pyrolysis data from Ghent. Most of the important rate coefficients were computed using quantum chemistry. The model succeeds in identifying all major pyrolysis and combustion products and captures key trends in the product distribution. Simulated ignition delays agree within a factor of 4 with most experimental ignition delay data gathered from literature. The presented experimental work and modeling efforts yield new insights on JP-10's complex decomposition and oxidation chemistry and identify key pathways towards aromatics formation.

Fuel Pyrolysis at Atmospheric and Elevated Pressure Conditions in Micro-Flow Tube Reactor

“…In the process, by placing three 1 mm clean and H-Y zeolite coated quartz rods. In addition to the key products being consistent with literature studies, the product distribution agreed well with the predictions by a model proposed by Gao et al [105]. Furthermore, the addition of catalyst brought significant change in decomposition temperature (decreased by 188 K) of the fuel and product distribution.…”

“…The experimental study conducted in a micro-flow tube reactor in by Nakra et al [107] in ms scale range (2.6-9.3 ms, T=293-1498 K) had similar products, namely cyclopentadiene, benzene, propyne, acetylene and ethylene. However, cyclopentene was not identified in the study [105].…”

“…As explained in Chapter 1, the chemical heat sink capacity offered by the fuel depends in product distribution. In order to calculate the heat sink capacity in both homogeneous and catalytic pyrolysis, the enthalpies were calculated using NASA thermochemical data base [114] given by: , where, ℎ is the molar enthalpy of the k th species, R is the universal gas constant, is the temperature and 1 -6 are the numerical coefficients from Gao et al [105]. The reaction pathway analysis for channel R8 is shown in Figure 5.22.…”

Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)

“…The former problem and the need for a model accurate at many reaction conditions can be solved by the reaction mechanism generator (RMG), 12 which is an open-source software package designed to automatically construct kinetic models using a flux-based algorithm for model expansion. As demonstrated in previously published papers, [13][14][15] a reasonable model can be obtained with minimal manual work, making it feasible to study a series of molecules in a short time. Moreover, with the help of the kinetic model, the chemical origin of the antiknock tendency of specific species can be analyzed, which will benefit the design of fuel additives in the future.…”

Solid Acid Catalysts for Endothermic Fuels

“…shock tube data and flow reactor data [167,177]. The main consumption of JP-10 occurs due to hydrogen abstraction to form JP-10 radicals (R1-R8) as shown in [177].…”