Kinetic Modeling of Jet Propellant-10 Pyrolysis

Abstract

A detailed kinetic model for the thermal decomposition of the advanced fuel Jet-Propellant 10 (JP-10) was constructed using a combination of automated mechanism generation techniques and ab initio calculations. Rate coefficients for important unimolecular initiation routes of exo-TCD were calculated using the multireference method CAS-PT2, while rate coefficients for the various primary decompositions of the exo-TCD-derived monoradicals were obtained using CBS-QB3. Rateof-production analysis showed the importance of four dominating JP-10 decomposition channels. The model predictions agree well with five independent experimental data sets for JP-10 pyrolysis that cover a wide range of operating conditions (T = 300− 1500 K, P = 300 Pa−1.7 × 10 5 Pa, dilution = 0.7−100 mol% JP-10, conversion = 0−100%) without any adjustment of the model parameters. A significant part of the model comprises secondary conversion routes to aromatic and polyaromatic hydrocarbons and could thus be used to assess the tendency for deposit formation in fuel-rich zones of endothermic fuel applications.

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

“…The reaction network presented here can be regarded as an extension of the Vandewiele et al [18] JP-10 pyrolysis model to include combustion. Due to the scarcity of rate rules in certain reaction families in the older version of RMG, Vandewiele et al opted not to include intramolecular hydrogen abstraction reactions and exoand endo-cycloadditions.…”

“…This first-generation mechanism characterized the initial decomposition kinetics of JP-10 combustion but included very rough estimates for many important reactions and had little experimental validation due to lack of speciation data. More recently, Vandewiele et al [18] generated an improved pyrolysis model validated by new experimental data obtained at Ghent University.…”

Catalytic Activity of Ferrates (NiFe2O4, ZnFe2O4 and CoFe2O4) on the Thermal Decomposition of Ammonium Perchlorate

“…Ammonium perchlorate (AP) is a widely used oxidizer of composite solid propellant owing to its high oxygen content, favorable physical and chemical stability . The thermal decomposition performance of AP is essential to the combustion performance of AP‐based composite solid propellant . The reducing of the thermal decomposition temperature and apparent activation energy or the increasing of the decomposition heat are beneficial for the enhancement of combustion rate .…”

Scalability strategies for automated reaction mechanism generation

“…Several recent advancements in kinetic modeling (Vandewiele et al, 2015;Allen et al, 2014;Gao et al, 2015;Prozument et al, 2014;Carr et al, 2015;Seyedzadeh and West, 2016;Class et al, 2016) and novel chemical kinetic applications (Jalan et al, 2010(Jalan et al, , 2013Suleimanov and Green, 2015) are posing new challenges to RMG. For instance, to improve fidelity, single-component fuel surrogates are being replaced by more realistic multicomponent formulations (Narayanaswamy et al, 2016).…”