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- W2085757624 abstract "The Macroscopic Chemistry Method is a technique for modeling chemical reactions in the Direct Simulation Monte Carlo (DSMC) method. The approach differs from conventional DSMC chemistry methods in that the change in the number of each species over a time step is calculated from the overall macroscopic cell parameters, rather than on a collision pair basis. The Macroscopic Chemistry Method (MCM) can be applied in flows where the collision rate is highly nonequilibrium and has previously been applied to model dissociation-recombination reactions of a symmetrical diatomic gas. Here we propose a procedure for applying MCM to a multiple species reaction set that includes exchange reactions, as well as a method by which trace species can be modeled without the need for variable weighting factors. The procedure is tested in constant volume reservoir relaxation simulations of a high-temperature gas and quasi-one-dimensional expansion of a high-speed, high-temperature gas. Initial compositions are chosen to resemble Earth and Martian atmosphere reacting systems. For the reservoir relaxation simulations, comparisons of the species mole fractions and overall temperature predicted by MCM are made with numerical integration of the reaction rate equations. For the one-dimensional expansion, results using the trace species algorithm are compared with a simulation without the trace species algorithm but with a much larger number of simulator particles. The reaction set consists of 54 chemical reactions (40 dissociation and 14 exchange reactions) among 8 species. The trace species algorithm exactly reproduces the temperature history predicted by numerical integration for the reservoir simulation. Without the trace species algorithm, the errors in the mole fractions are proportional to the inverse of the number of simulator particles used. For both the reservoir and expansion flow simulations, the trace species algorithm gives an improvement in accuracy equivalent to using 100 times the number of simulator particles." @default.
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- W2085757624 date "2007-11-01" @default.
- W2085757624 modified "2023-10-18" @default.
- W2085757624 title "Multiple reactions and trace species in the Direct Simulation Monte Carlo Macroscopic Chemistry Method" @default.
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- W2085757624 doi "https://doi.org/10.1063/1.2813046" @default.
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