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The simulation of combustion chemistry in internal combustion engines is challenging due to the need to include detailed reaction mechanisms to describe the engine physics. Computational times needed for coupling full chemistry to CFD simulations are still too computationally demanding, even when distributed computer systems are exploited. For these reasons the present paper proposes a time scale separation approach for the integration of the chemistry differential equations and applies it in an engine CFD code. The time scale separation is achieved through the estimation of a characteristic time for each of the species and the introduction of a sampling timestep, wherein the chemistry is subcycled during the overall integration. This allows explicit integration of the system to be carried out, and the step size is governed by tolerance requirements.

The paper presents the development of a novel approach to the solution of detailed chemistry in internal combustion engine simulations, which relies on the analytical computation of the ordinary differential equations (ODE) system Jacobian matrix in sparse form. Arbitrary reaction behaviors in either Arrhenius, third-body or fall-off formulations can be considered, and thermodynamic gas-phase mixture properties are evaluated according to the well-established 7-coefficient JANAF polynomial form. The current work presents a full validation of the new chemistry solver when coupled to the KIVA-4 code, through modeling of a single cylinder Caterpillar 3401 heavy-duty engine, running in two-stage combustion mode.