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Thermochemistry modelling in an open-source DSMC code

Scanlon, Thomas and White, Craig and Schuebler, Matthias and Brown, Richard and Reese, Jason (2011) Thermochemistry modelling in an open-source DSMC code. In: 28th International Symposium on Shock Waves, 2011-07-17 - 2011-07-22, Manchester.

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This paper describes the implementation and validation of a Direct Simulation Monte Carlo (DSMC) thermochemistry model using the open-source C++ DSMC code, dsmcFoam. An approach, known as the quantum kinetic (QK) method, has been adopted to describe chemical reactions using DSMC procedures based solely on microscopic gas information. Results for vibrational relaxation and dissociation reaction rates for a single cell, adiabatic bath demonstrate the successful implementation of the QK model when compared with analytical solutions and numerical results from other contemporary DSMC codes.

Item type: Conference or Workshop Item (Paper)
ID code: 34425
Keywords: open source , modelling, DSMC, thermochemistry, quantum kinetic method, adiabatic bath, Mechanical engineering and machinery, Physical and theoretical chemistry, Mechanical Engineering, Computational Mechanics, Modelling and Simulation, Analytical Chemistry
Subjects: Technology > Mechanical engineering and machinery
Science > Chemistry > Physical and theoretical chemistry
Department: Faculty of Engineering > Mechanical and Aerospace Engineering
Technology and Innovation Centre > Advanced Engineering and Manufacturing
Depositing user: Pure Administrator
Date Deposited: 25 Oct 2011 13:08
Last modified: 05 Jun 2015 04:13
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