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A fast, low-memory, and stable algorithm for implementing multicomponent transport in direct numerical simulations

Fillo, Aaron J. and Schlup, Jason and Beardsell, Guillaume and Blanquart, Guillaume and Niemeyer, Kyle E. (2020) A fast, low-memory, and stable algorithm for implementing multicomponent transport in direct numerical simulations. Journal of Computational Physics, 406 . Art. No. 109185. ISSN 0021-9991.

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Implementing multicomponent diffusion models in reacting-flow simulations is computationally expensive due to the challenges involved in calculating diffusion coefficients. Instead, mixture-averaged diffusion treatments are typically used to avoid these costs. However, to our knowledge, the accuracy and appropriateness of the mixture-averaged diffusion models has not been verified for three-dimensional turbulent premixed flames. In this study we propose a fast, efficient, low-memory algorithm and use that to evaluate the role of multicomponent mass diffusion in reacting-flow simulations. Direct numerical simulation of these flames is performed by implementing the Stefan–Maxwell equations in NGA. A semi-implicit algorithm decreases the computational expense of inverting the full multicomponent ordinary diffusion array while maintaining accuracy and fidelity. We first verify the method by performing one-dimensional simulations of premixed hydrogen flames and compare with matching cases in Cantera. We demonstrate the algorithm to be stable, and its performance scales approximately with the number of species squared. Then, as an initial study of multicomponent diffusion, we simulate premixed, three-dimensional turbulent hydrogen flames, neglecting secondary Soret and Dufour effects. Simulation conditions are carefully selected to match previously published results and ensure valid comparison. Our results show that using the mixture-averaged diffusion assumption leads to a 15% under-prediction of the normalized turbulent flame speed for a premixed hydrogen-air flame. This difference in the turbulent flame speed motivates further study into using the mixture-averaged diffusion assumption for DNS of moderate-to-high Karlovitz number flames.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Fillo, Aaron J.0000-0003-0740-4086
Schlup, Jason0000-0002-3121-3477
Beardsell, Guillaume0000-0001-7138-488X
Blanquart, Guillaume0000-0002-5074-9728
Niemeyer, Kyle E.0000-0003-4425-7097
Alternate Title:Assessing the importance of multicomponent transport properties in direct numerical simulations of premixed, turbulent flames using an efficient, dynamic memory algorithm
Additional Information:© 2019 Elsevier. Received 13 May 2019, Revised 27 October 2019, Accepted 11 December 2019, Available online 17 December 2019. This material is based upon work supported by the National Science Foundation under Grant No. 1314109-DGE. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. 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.
Funding AgencyGrant Number
NSF Graduate Research FellowshipDGE-1314109
Department of Energy (DOE)DE-AC02-05CH11231
Subject Keywords:Turbulent flames; Direct numerical simulation; Multicomponent diffusion; Mixture-averaged diffusion
Record Number:CaltechAUTHORS:20191219-112735076
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Official Citation:Aaron J. Fillo, Jason Schlup, Guillaume Beardsell, Guillaume Blanquart, Kyle E. Niemeyer, A fast, low-memory, and stable algorithm for implementing multicomponent transport in direct numerical simulations, Journal of Computational Physics, Volume 406, 2020, 109185, ISSN 0021-9991, (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:100376
Deposited By: George Porter
Deposited On:20 Dec 2019 15:38
Last Modified:21 Jan 2020 18:50

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