Abstract
A reduced 4-species, 4-step Global Reaction Mechanism (GRM) [1], derived from detailed chemistry using a thermochemical approach, is investigated for three different reactive mixtures. The trade-off between preciseness of Elementary Reaction Mechanisms (ERMs), and low computational overhead requirements of GRMs remains a dilemma in the application of chemical kinetic models to detonation problems. Reducing a reaction mechanism often compromises the chemical details, and reduces the scope of applicability of the derived model. This is largely due to the mixture chemistry having a vital influence on several key aspects of the detonation phenomenon like initiation, quenching, and the dynamics of the wave front and hydrodynamic structure during propagation. For detonation problems in particular, there has been an insufficient replication of the complex reality of the phenomenon through numerical simulations which has lead to a constant demand for more accurate and affordable models. Three separate stoichiometric combustion mixtures are investigated, each involving acetylene, methane, or propane mixed with oxygen. Each mixture exhibits very different global activation energies, heat release, and ignition characteristics.
Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation
