Thermochemistry modelling in an open-source DSMC code

Thomas Scanlon, Craig White, Matthias Schuebler, Richard Brown, Jason Reese

Research output: Contribution to conferencePaper

Abstract

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.
LanguageEnglish
Number of pages7
Publication statusPublished - 17 Jul 2011
Event28th International Symposium on Shock Waves - Manchester, United Kingdom
Duration: 17 Jul 201122 Jul 2011

Conference

Conference28th International Symposium on Shock Waves
CountryUnited Kingdom
CityManchester
Period17/07/1122/07/11

Fingerprint

Thermochemistry
Direct Simulation Monte Carlo
Open Source
Modeling
Kinetics
Reaction Rate
Kinetic Model
C++
Chemical Reaction
Reaction rates
Chemical reactions
Analytical Solution
Gases
Numerical Results
Monte Carlo simulation
Cell
Demonstrate

Keywords

  • open source
  • modelling
  • DSMC
  • thermochemistry
  • quantum kinetic method
  • adiabatic bath

Cite this

Scanlon, T., White, C., Schuebler, M., Brown, R., & Reese, J. (2011). Thermochemistry modelling in an open-source DSMC code. Paper presented at 28th International Symposium on Shock Waves, Manchester, United Kingdom.
Scanlon, Thomas ; White, Craig ; Schuebler, Matthias ; Brown, Richard ; Reese, Jason. / Thermochemistry modelling in an open-source DSMC code. Paper presented at 28th International Symposium on Shock Waves, Manchester, United Kingdom.7 p.
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Scanlon, T, White, C, Schuebler, M, Brown, R & Reese, J 2011, 'Thermochemistry modelling in an open-source DSMC code' Paper presented at 28th International Symposium on Shock Waves, Manchester, United Kingdom, 17/07/11 - 22/07/11, .

Thermochemistry modelling in an open-source DSMC code. / Scanlon, Thomas; White, Craig; Schuebler, Matthias; Brown, Richard; Reese, Jason.

2011. Paper presented at 28th International Symposium on Shock Waves, Manchester, United Kingdom.

Research output: Contribution to conferencePaper

TY - CONF

T1 - Thermochemistry modelling in an open-source DSMC code

AU - Scanlon, Thomas

AU - White, Craig

AU - Schuebler, Matthias

AU - Brown, Richard

AU - Reese, Jason

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N2 - 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.

AB - 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.

KW - open source

KW - modelling

KW - DSMC

KW - thermochemistry

KW - quantum kinetic method

KW - adiabatic bath

UR - https://www.meeting.co.uk/confercare/issw28/

M3 - Paper

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Scanlon T, White C, Schuebler M, Brown R, Reese J. Thermochemistry modelling in an open-source DSMC code. 2011. Paper presented at 28th International Symposium on Shock Waves, Manchester, United Kingdom.