A Caltech Library Service

Assessing the impact of multicomponent diffusion in direct numerical simulations of premixed, high-Karlovitz, turbulent flames

Fillo, Aaron J. and Schlup, Jason and Blanquart, Guillaume and Niemeyer, Kyle E. (2021) Assessing the impact of multicomponent diffusion in direct numerical simulations of premixed, high-Karlovitz, turbulent flames. Combustion and Flame, 223 . pp. 216-229. ISSN 0010-2180.

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item:


Implementing multicomponent diffusion models in numerical combustion studies is computationally expensive; to reduce cost, numerical simulations commonly use mixture-averaged diffusion treatments or simpler models. However, the accuracy and appropriateness of mixture-averaged diffusion has not been verified for three-dimensional, turbulent, premixed flames. In this study we evaluated the role of multicomponent mass diffusion in premixed, three-dimensional high Karlovitz-number hydrogen, n-heptane, and toluene flames, representing a range of fuel Lewis numbers. We also studied a premixed, unstable two-dimensional hydrogen flame due to the importance of diffusion effects in such cases. Our comparison of diffusion flux vectors revealed differences of 10–20% on average between the mixture-averaged and multicomponent diffusion models, and greater than 40% in regions of high flame curvature. Overall, however, the mixture-averaged model produces small differences in diffusion flux compared with global turbulent flame statistics. To evaluate the impact of these differences between the two models, we compared normalized turbulent flame speeds and conditional means of species mass fraction and source term. We found differences of 5–20% in the mean normalized turbulent flame speeds, which seem to correspond to differences of 5–10% in the peak fuel source terms. Our results motivate further study into whether the mixture-averaged diffusion model is always appropriate for DNS of premixed turbulent flames.

Item Type:Article
Related URLs:
URLURL TypeDescription
Fillo, Aaron J.0000-0003-0740-4086
Schlup, Jason0000-0002-3121-3477
Blanquart, Guillaume0000-0002-5074-9728
Niemeyer, Kyle E.0000-0003-4425-7097
Additional Information:© 2020 The Combustion Institute. Published by Elsevier. Received 23 February 2020, Revised 14 September 2020, Accepted 15 September 2020, Available online 15 October 2020. This material is based upon work supported by the National Science Foundation under Grant Nos. 1314109, 1761683, and 1832548. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, as well as the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number 1548562. The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. Appendix A. Availability of material. The figures in this article, as well as the data and plotting scripts necessary to reproduce them, are available openly under the CC-BY license [57]. Furthermore, the full simulation inputs for and results from NGA are available: the three-dimensional multicomponent [58] and mixture-averaged [59] hydrogen/air flames, the two-dimensional hydrogen/air flames and three-dimensional hydrogen/air flame flux quantities [60], the n-heptane/air flames [61], and the toluene/air flames [62].
Funding AgencyGrant Number
NSF Graduate Research FellowshipDGE-1314109
Department of Energy (DOE)DE-AC02-05CH11231
Subject Keywords:DNS; Turbulent flames; Diffusion; Multicomponent; Mixture averaged
Record Number:CaltechAUTHORS:20210112-144610773
Persistent URL:
Official Citation:Aaron J. Fillo, Jason Schlup, Guillaume Blanquart, Kyle E. Niemeyer, Assessing the impact of multicomponent diffusion in direct numerical simulations of premixed, high-Karlovitz, turbulent flames, Combustion and Flame, Volume 223, 2021, Pages 216-229, ISSN 0010-2180,
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107441
Deposited By: George Porter
Deposited On:13 Jan 2021 15:26
Last Modified:13 Jan 2021 15:26

Repository Staff Only: item control page