Development of a detailed surface chemistry framework in DSMC

Krishnan Swaminathan-Gopalan, Arnaud Borner, Kelly A. Stephani

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A generalized finite-rate surface chemistry framework incorporating a comprehensive list of reaction mechanisms is developed and implemented into the direct simulation Monte Carlo (DSMC) solver SPARTA. The various mechanisms include adsorption, desorption, Eley-Rideal (ER), and several types of Langmuir-Hinshelwood (LH) mechanisms. The approach is to stochastically model the various competing reactions occurring on a set of active sites. Both gas-surface (e.g., adsorption, ER) and pure-surface (e.g., desorption) reaction mechanisms are incorporated, and the framework also includes catalytic or surface altering mechanisms involving the participation of the bulk-phase species (e.g., bulk carbon atoms). Marschall and MacLean developed a general formulation in which multiple phases and surface sites are used and a similar convention is adopted in the current work. Expressions for the microscopic parameters of reaction probabilities (for gas-surface reactions) and frequencies (for pure-surface reactions) that are required for DSMC are derived from the surface properties and macroscopic parameters such as rate constants, sticking coefficients, etc. The energy and angular distributions of the products are specified according to the reaction type and input parameters. This framework also presents physically consistent procedures to accurately compute the reaction probabilities and frequencies in the case of multiple reactions. The result is a modeling tool with a wide variety of surface reactions characterized via user-specified reaction rate constants, surface properties and parameters.

Original languageEnglish (US)
Title of host publicationAIAA Aerospace Sciences Meeting
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
Edition210059
ISBN (Print)9781624105241
DOIs
StatePublished - Jan 1 2018
EventAIAA Aerospace Sciences Meeting, 2018 - Kissimmee, United States
Duration: Jan 8 2018Jan 12 2018

Publication series

NameAIAA Aerospace Sciences Meeting, 2018
Number210059

Other

OtherAIAA Aerospace Sciences Meeting, 2018
CountryUnited States
CityKissimmee
Period1/8/181/12/18

ASJC Scopus subject areas

  • Aerospace Engineering

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    Swaminathan-Gopalan, K., Borner, A., & Stephani, K. A. (2018). Development of a detailed surface chemistry framework in DSMC. In AIAA Aerospace Sciences Meeting (210059 ed.). (AIAA Aerospace Sciences Meeting, 2018; No. 210059). American Institute of Aeronautics and Astronautics Inc, AIAA. https://doi.org/10.2514/6.2018-0494