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Title: Aerosol Dynamics Modeling with Chemkin-Pro Surface-Kinetics User-Routines

Abstract

The Chemkin-Pro Advanced Programming Interface (API) was used to implement surface-kinetics user-routines to expand current aerosol dynamics models. Phase change mechanisms were expanded to include homogeneous nucleation in super-saturated environments, and particle size dependent vapor condensation and evaporation. Homogeneous nucleation of water droplets was modeled with Classical Nucleation Theory (CNT) and a modified form of nucleation theory published by Dillmann and Meier. The Chemkin-Pro homogeneous nucleation module, developed in this work, was validated against published data for nucleation fluxes at varying pressures, temperatures, and vapor concentrations. A newly released feature in Chemkin-Pro enabled particle-size-dependent surface reaction rates. A Chemkin-Pro vapor condensation and evaporation module was written and verified with the formulation published in Hinds. Lastly, Chemkin-Pro results for coagulation in the transition regime were verified with the semi-implicit method developed by Jacobson. We report good performance was observed for all three Chemkin-Pro modules. This work illustrates the utility of the Chemkin-Pro API, and the flexibility with which models can be developed using surface-kinetics user-routines. This paper illustrates that Chemkin-Pro can be developed to include more physically representative aerosol dynamics processes where rates are defined based on physical and chemical parameters rather than Arrhenius rates. The methods and modules developed inmore » this work can be applied to industrial problems like material synthesis (e.g., powder production), processes involving phase change like heat exchangers, as well as more fundamental scientific processes like cloud physics.« less

Authors:
 [1];  [1];  [2]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation
OSTI Identifier:
1601441
Alternate Identifier(s):
OSTI ID: 1606963
Report Number(s):
SAND-2019-11597J
Journal ID: ISSN 1948-5085; 680040
Grant/Contract Number:  
AC04-94AL85000; NA0003525; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Thermal Science and Engineering Applications
Additional Journal Information:
Journal Volume: 12; Journal Issue: 4; Journal ID: ISSN 1948-5085
Publisher:
ASME
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; bubbles; particles; droplets; condensation; evaporation; heat and mass transfer; two-phase flow and heat transfer

Citation Formats

Hubbard, Joshua Allen, Omana, Michael Alexis, and Cheng, Meng-Dawn. Aerosol Dynamics Modeling with Chemkin-Pro Surface-Kinetics User-Routines. United States: N. p., 2019. Web. https://doi.org/10.1115/1.4045607.
Hubbard, Joshua Allen, Omana, Michael Alexis, & Cheng, Meng-Dawn. Aerosol Dynamics Modeling with Chemkin-Pro Surface-Kinetics User-Routines. United States. https://doi.org/10.1115/1.4045607
Hubbard, Joshua Allen, Omana, Michael Alexis, and Cheng, Meng-Dawn. Wed . "Aerosol Dynamics Modeling with Chemkin-Pro Surface-Kinetics User-Routines". United States. https://doi.org/10.1115/1.4045607. https://www.osti.gov/servlets/purl/1601441.
@article{osti_1601441,
title = {Aerosol Dynamics Modeling with Chemkin-Pro Surface-Kinetics User-Routines},
author = {Hubbard, Joshua Allen and Omana, Michael Alexis and Cheng, Meng-Dawn},
abstractNote = {The Chemkin-Pro Advanced Programming Interface (API) was used to implement surface-kinetics user-routines to expand current aerosol dynamics models. Phase change mechanisms were expanded to include homogeneous nucleation in super-saturated environments, and particle size dependent vapor condensation and evaporation. Homogeneous nucleation of water droplets was modeled with Classical Nucleation Theory (CNT) and a modified form of nucleation theory published by Dillmann and Meier. The Chemkin-Pro homogeneous nucleation module, developed in this work, was validated against published data for nucleation fluxes at varying pressures, temperatures, and vapor concentrations. A newly released feature in Chemkin-Pro enabled particle-size-dependent surface reaction rates. A Chemkin-Pro vapor condensation and evaporation module was written and verified with the formulation published in Hinds. Lastly, Chemkin-Pro results for coagulation in the transition regime were verified with the semi-implicit method developed by Jacobson. We report good performance was observed for all three Chemkin-Pro modules. This work illustrates the utility of the Chemkin-Pro API, and the flexibility with which models can be developed using surface-kinetics user-routines. This paper illustrates that Chemkin-Pro can be developed to include more physically representative aerosol dynamics processes where rates are defined based on physical and chemical parameters rather than Arrhenius rates. The methods and modules developed in this work can be applied to industrial problems like material synthesis (e.g., powder production), processes involving phase change like heat exchangers, as well as more fundamental scientific processes like cloud physics.},
doi = {10.1115/1.4045607},
journal = {Journal of Thermal Science and Engineering Applications},
number = 4,
volume = 12,
place = {United States},
year = {2019},
month = {12}
}

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