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Fluid Mechanics Seminar
Improved Backward Reaction Modeling in DSMC
3:30 pm
WRW 113
We investigate the modeling of chemical reactions in the direct simulation Monte Carlo (DSMC) method using the modified Arrhenius reaction rate equation. Since DSMC is a particle method where chemistry must be applied on a per collision basis, the modified Arrhenius reaction rate equation cannot be used directly. Instead, methods such as the Total Collision Energy (TCE) model, have been proposed to utilize the properties of the colliding particles in order to produce the Arrhenius rate. In the TCE model, the reaction probability calculation is solely dependent on the properties of the colliding particles being considered. While this is advantageous for simulating a non-equilibrium flow, there are various limitations that must be considered when utilizing the TCE model. These limitations arise from both model requirements due to parameter constraints and model assumptions from the derivation of the TCE model. When modeling backward reactions with TCE, large errors may be present due to these limitations. To address these errors, a new model is developed that calculates the backward reaction rate directly from the equilibrium constant. While a similar approach was developed by Boyd to calculate the equilibrium constant from the partition functions, the current method applies existing curve fits to determine the equilibrium constant. Because the curve fits are developed from accurate representations of the equilibrium constant, such as high order partition functions or ab initio calculations, a significant improvement in the modeling of backward reaction rates in DSMC is observed.
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