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

Hubbard, Joshua Allen; Omana, Michael Alexis; Cheng, Meng-Dawn

doi:10.1115/1.4045607

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

Journal Article · Tue Dec 17 23:00:00 EST 2019 · Journal of Thermal Science and Engineering Applications

DOI:https://doi.org/10.1115/1.4045607· OSTI ID:1601441

Hubbard, Joshua Allen ^[1]; Omana, Michael Alexis ^[1]; Cheng, Meng-Dawn ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation (NA-20)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1601441

Alternate ID(s):: OSTI ID: 1606963

Report Number(s):: SAND--2019-11597J; 680040

Journal Information:: Journal of Thermal Science and Engineering Applications, Journal Name: Journal of Thermal Science and Engineering Applications Journal Issue: 4 Vol. 12; ISSN 1948-5085

Publisher:: ASMECopyright Statement

Country of Publication:: United States

Language:: English

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