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A detailed chemical kinetic mechanism, consisting of 22 species and 104 elementary reactions, has been used in conjunction with the multi-dimensional reactive flow code KIVA-3 to study autoignition of natural gas injected under compression ignition conditions. Calculations for three different blends of natural gas are performed on a three-dimensional computational grid by modeling both the injection and ignition processes. Ignition delay predictions at pressures and temperatures typical of top-dead-center conditions in compression ignition engines compare well with the measurements of Naber et al. [1] in a combustion bomb. Two different criteria, based on pressure rise and mass of fuel burned, are used to detect the onset of ignition. Parametric studies are conducted to show the effect of additives like ethane and hydrogen peroxide in increasing the fuel consumption rate.

The effect of natural gas composition on ignition delay has been investigated numerically by using detailed and reduced chemical kinetic mechanisms. Three different blends of natural gas have been analyzed at pressures and temperatures that are typical of top dead center conditions in compression ignition engines. The predicted ignition delay shows a decrease with temperature in an Arrhenius manner and has a first order dependence on pressure. Similar trends have been observed by Naber et al. [1] in their experimental study of natural gas autoignition in a bomb. It is shown that two kinetic mechanisms (GRI-Mech 1.2 and reduced set DRM22) are best capable of predicting the ignition delay of natural gas under compression ignition conditions. The DRM22 mechanism has been chosen for further studies as t involves lower computational costs compared to the full GRI-Mech 1.2 mechanism.

To help guide the design of homogeneous charge compression ignition (HCCI) engines, single and multi-zone models of the concept are developed by coupling the first law of thermodynamics with detailed chemistry of hydrocarbon fuel oxidation and NOx formation. These models are used in parametric studies to determine the effect of heat loss, crevice volume, temperature stratification, fuel-air equivalence ratio, engine speed, and boosting on HCCI engine operation. In the single-zone model, the cylinder is assumed to be adiabatic and its contents homogeneous. Start of combustion and bottom dead center temperatures required for ignition to occur at top dead center are reported for methane, n-heptane, isooctane, and a mixture of 87% isooctane and 13% n-heptane by volume (simulated gasoline) for a variety of operating conditions.