reduced reaction mechanism; combustion kinetics; model reduction
(2016), Spectral Quasi-Equilibrium Manifold for Chemical Kinetics, in The Journal of Physical Chemistry A
, 120(20), 3406-3413.
(2015), n-Heptane/air combustion in perfectly stirred reactors: Dynamics, bifurcations and dominant reactions at critical conditions, in Combustion and Flame
, 162(9), 3166 -3179.
(2014), Non-perturbative hydrodynamic limits: A case study, in Physica A
, 403, 189-194.
(2014), The global relaxation redistribution method for reduction of combustion kinetics, in The Journal of Chemical Physics
, 141(4), 044102-1-044102-13.
, Entropy production analysis for mechanism reduction, in Combustion and Flame
Energy conversion systems are today dominated and will for several decades depend very significantly on combustion processes, with biogenic fuels receiving increasing attention. Particularly in transportation systems (internal combustion engines and gas turbines), efficient and “near-zero” pollutant combustion processes can only be designed if complex reaction kinetics and their interaction with thermofluidics can be investigated and understood in depth.The detailed description of combustion chemistry of practical fuels (typically blends of higher hydrocarbons) can include hundreds of species participating in thousands of reactions. For systems of practical interest which are spatially varying in complex geometries and include nontrivial mass, momentum and energy transfer, the use of detailed reactionmechanisms results in models that require excessive computational resources. Therefore, the efficient simulations of reacting systems in two and three spatial dimensions necessitates the development and utilization of accurate simplified descriptions of the chemistry with a small number of species.Different methodologies have been proposed for the reduction of detailed mechanisms. In this project we first plan to implement the Relaxation Redistribution Method (RRM), a novel approach for coping with the numerical solution of the film equation, in a general and efficient code that can be used for the automated reduction and tabulation of detailed reaction mechanism for hydrocarbon combustion. RRM provides accurate reduced descriptions of large dissipative systems, without resorting to a priori assumptions on the minimal number of slow variables. In a second step our highly-scalable parallel code for the simulation of low Mach number reactive flows in complex geometries will be modified so that the reduced descriptions can be readily employed in multi-dimensional modeling of combustion phenomena of fundamental and applied interest. After extensive validation on premixed and non-premixed flames, the modified code will be used to study hydrocarbon combustion in the presence of composition and temperature inhomogeneities at conditions relevant to Homogeneous Charge Compression Ignition (HCCI).