Integration and validation of some modules for modelling of high-speed chemically reactive flows in two-phase gas-droplet mixtures

Zhu, Ruixuan; Huang, Zhiwei; Xu, Chao; Wu, Bifen; Davy, Martin

doi:10.1016/j.compfluid.2024.106282

Title: Integration and validation of some modules for modelling of high-speed chemically reactive flows in two-phase gas-droplet mixtures

Journal Article · 01 May 2024 · Computers and Fluids

DOI: https://doi.org/10.1016/j.compfluid.2024.106282 · OSTI ID:2565690

^[1];

^[2];

^[3];

^[4];

^[1]

Univ. of Oxford (United Kingdom)
Shanghai Jiao Tong Univ. (China)
Argonne National Laboratory (ANL), Argonne, IL (United States)
ExxonMobil Technology and Engineering Company, Spring, TX (United States)

Three modules are integrated into the built-in OpenFOAM rhoCentralFoam solver towards accurate and efficient modelling of high-speed chemically reactive flows in two-phase gas-droplet mixtures within the OpenFOAM 10.0 framework. The first module is the mixture-averaged diffusion model. The second module is the built-in OpenFOAM Lagrangian solver coupled with optimised droplet drag coefficient and convective heat transfer coefficient sub-models. The last module is a sparse stiff chemistry solver based on dynamic adaptive hybrid integration (AHI-S). The optimised droplet sub-models are first verified in correct implementation for subsequent simulations in this work. Further, they show good accuracy against experimental and analytical data in the modelling of ammonia droplet acceleration and cooling in the flowing and/or low-temperature air. The accuracy and efficiency gains related to the mixture-averaged diffusion model and the AHI-S chemistry solver are examined by simulating 1-D detonation propagation in ammonia droplet-free/laden ammoniaoxygen mixtures. Numerical results of detonation propagation speed, gaseous temperature, density, and species distributions around the induction zone show good agreement with experimental data and analytical solutions. Compared to the built-in OpenFOAM diffusion model, the mixture-averaged diffusion model provides different numerical predictions of pulsating instabilities in detonation propagation. It shows better accuracy in depicting the detonation structure within the droplet-free section attributed to improved multi-component diffusion modelling. Compared to the built-in OpenFOAM solver EulerImplicit (backward Euler), the AHI-S chemistry solver reduces the computational cost by around 50%. It achieves satisfactory accuracy in calculating detonation propagation speed within the droplet-free section with the optimal efficiency when the safety factor, β, equals 0.5.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2565690

Alternate ID(s):: OSTI ID: 2346242

Journal Information:: Computers and Fluids, Vol. 277; ISSN 0045-7930

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (65)

A tensorial approach to computational continuum mechanics using object-oriented techniques Weller, H. G.; Tabor, G.; Jasak, H. Computers in Physics, Vol. 12, Issue 6 https://doi.org/10.1063/1.168744	journal	January 1998
reactingFoam-SCI: An open source CFD platform for reacting flow simulation Yang, Qi; Zhao, Peng; Ge, Haiwen Computers & Fluids, Vol. 190 https://doi.org/10.1016/j.compfluid.2019.06.008	journal	August 2019
Implementation of semi-discrete, non-staggered central schemes in a colocated, polyhedral, finite volume framework, for high-speed viscous flows Greenshields, Christopher J.; Weller, Henry G.; Gasparini, Luca International Journal for Numerical Methods in Fluids https://doi.org/10.1002/fld.2069	journal	January 2009
New High-Resolution Central Schemes for Nonlinear Conservation Laws and Convection–Diffusion Equations Kurganov, Alexander; Tadmor, Eitan Journal of Computational Physics, Vol. 160, Issue 1 https://doi.org/10.1006/jcph.2000.6459	journal	May 2000
Semidiscrete Central-Upwind Schemes for Hyperbolic Conservation Laws and Hamilton--Jacobi Equations Kurganov, Alexander; Noelle, Sebastian; Petrova, Guergana SIAM Journal on Scientific Computing, Vol. 23, Issue 3 https://doi.org/10.1137/S1064827500373413	journal	January 2001
rhoCentralRfFoam: An OpenFOAM solver for high speed chemically active flows – Simulation of planar detonations – Gutiérrez Marcantoni, L. F.; Tamagno, J.; Elaskar, S. Computer Physics Communications, Vol. 219 https://doi.org/10.1016/j.cpc.2017.05.021	journal	October 2017
A numerical study on the impact of chemical modeling on simulating methane-air detonations Gutiérrez Marcantoni, L. F.; Tamagno, J.; Elaskar, S. Fuel, Vol. 240 https://doi.org/10.1016/j.fuel.2018.11.147	journal	March 2019
Two-dimensional numerical simulations of detonation cellular structures in H2O2Ar mixtures with OpenFOAM® Gutiérrez Marcantoni, L. F.; Tamagno, J.; Elaskar, S. International Journal of Hydrogen Energy, Vol. 42, Issue 41 https://doi.org/10.1016/j.ijhydene.2017.08.188	journal	October 2017
Eulerian-Lagrangian modelling of detonative combustion in two-phase gas-droplet mixtures with OpenFOAM: Validations and verifications Huang, Zhiwei; Zhao, Majie; Xu, Yong Fuel, Vol. 286 https://doi.org/10.1016/j.fuel.2020.119402	journal	February 2021
Rotating detonative combustion in partially pre-vaporized dilute n-heptane sprays: Droplet size and equivalence ratio effects Zhao, Majie; Zhang, Huangwei Fuel, Vol. 304 https://doi.org/10.1016/j.fuel.2021.121481	journal	November 2021
Large eddy simulation of turbulent supersonic hydrogen flames with OpenFOAM Zhang, Huangwei; Zhao, Majie; Huang, Zhiwei Fuel, Vol. 282 https://doi.org/10.1016/j.fuel.2020.118812	journal	December 2020
Application of the sparse-Lagrangian multiple mapping conditioning approach to a model supersonic combustor Huang, Zhiwei; Cleary, Matthew J.; Zhang, Huangwei Physics of Fluids, Vol. 32, Issue 10 https://doi.org/10.1063/5.0026654	journal	October 2020
LII. The viscosity of gases and molecular force Sutherland, William The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 36, Issue 223 https://doi.org/10.1080/14786449308620508	journal	December 1893
A robust reacting flow solver with detailed transport, chemistry, and steady-state preserving splitting schemes based on OpenFOAM and Cantera Zhou, Dezhi; Yang, Suo AIAA Scitech 2020 Forum https://doi.org/10.2514/6.2020-2139	conference	January 2020
An OpenFOAM-based fully compressible reacting flow solver with detailed transport and chemistry for high-speed combustion simulations Zhou, Dezhi; Zou, Shufan; Yang, Suo AIAA Scitech 2020 Forum https://doi.org/10.2514/6.2020-0872	conference	January 2020
Molecular diffusion and phase stability in high-pressure combustion Yao, Matthew X.; Hickey, Jean-Pierre; Ma, Peter C. Combustion and Flame, Vol. 210 https://doi.org/10.1016/j.combustflame.2019.08.036	journal	December 2019
Impact of multi-component diffusion in turbulent combustion using direct numerical simulations Bruno, Claudio; Sankaran, Vaidyanathan; Kolla, Hemanth Combustion and Flame, Vol. 162, Issue 11 https://doi.org/10.1016/j.combustflame.2015.07.013	journal	November 2015
An improved CE/SE scheme for numerical simulation of gaseous and two-phase detonations Wang, Gang; Zhang, Deliang; Liu, Kaixin Computers & Fluids, Vol. 39, Issue 1 https://doi.org/10.1016/j.compfluid.2009.07.010	journal	January 2010
Numerical Study on JP-10/Air Detonation and Rotating Detonation Engine Hayashi, A. Koichi; Tsuboi, Nobuyuki; Dzieminska, Edyta AIAA Journal, Vol. 58, Issue 12 https://doi.org/10.2514/1.J058167	journal	December 2020
Analyzing single and multicomponent supercritical jets using volume-based and mass-based numerical approaches Rahantamialisoa, F. N. Z.; Madana Gopal, J. V.; Tretola, G. Physics of Fluids, Vol. 35, Issue 6 https://doi.org/10.1063/5.0153062	journal	June 2023
Eulerian Flash Boiling Simulations Using a Shock-Capturing Mixture Model with Real Fluid Properties Duronio, Francesco; Battistoni, Michele; Di Mascio, Andrea https://doi.org/10.2139/ssrn.4629119	preprint	November 2023
Effect of the multiphase composition in a premixed fuel–air stream on wedge-induced oblique detonation stabilisation Ren, Zhaoxin; Wang, Bing; Xiang, Gaoming Journal of Fluid Mechanics, Vol. 846 https://doi.org/10.1017/jfm.2018.289	journal	May 2018
Application of CE/SE method to gas-particle two-phase detonations under an Eulerian-Lagrangian framework Zhang, Zijian; Wen, Chihyung; Liu, Yunfeng Journal of Computational Physics, Vol. 394 https://doi.org/10.1016/j.jcp.2019.05.025	journal	October 2019
Multi-dimensional Simulations of Liquid-Fueled JP10/Oxygen Detonations Schwer, Douglas A. AIAA Propulsion and Energy 2019 Forum https://doi.org/10.2514/6.2019-4042	conference	August 2019
Numerical analysis of the mean structure of gaseous detonation with dilute water spray Watanabe, Hiroaki; Matsuo, Akiko; Chinnayya, Ashwin Journal of Fluid Mechanics, Vol. 887 https://doi.org/10.1017/jfm.2019.1018	journal	January 2020
Forced convection heat transfer correlations for flow in pipes, past flat plates, single cylinders, single spheres, and for flow in packed beds and tube bundles Whitaker, Stephen AIChE Journal, Vol. 18, Issue 2 https://doi.org/10.1002/aic.690180219	journal	March 1972
A directed relation graph method for mechanism reduction Lu, Tianfeng; Law, Chung K. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.145	journal	January 2005
An efficient error-propagation-based reduction method for large chemical kinetic mechanisms Pepiotdesjardins, P.; Pitsch, H. Combustion and Flame, Vol. 154, Issue 1-2 https://doi.org/10.1016/j.combustflame.2007.10.020	journal	July 2008
A path flux analysis method for the reduction of detailed chemical kinetic mechanisms Sun, Wenting; Chen, Zheng; Gou, Xiaolong Combustion and Flame, Vol. 157, Issue 7 https://doi.org/10.1016/j.combustflame.2010.03.006	journal	July 2010
Structure of a spatially developing turbulent lean methane–air Bunsen flame Sankaran, Ramanan; Hawkes, Evatt R.; Chen, Jacqueline H. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.08.025	journal	January 2007
Experimental counterflow ignition temperatures and reaction mechanisms of 1,3-butadiene Zheng, X. L.; Lu, T. F.; Law, C. K. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.07.182	journal	January 2007
Skeletal mechanism generation for surrogate fuels using directed relation graph with error propagation and sensitivity analysis Niemeyer, Kyle E.; Sung, Chih-Jen; Raju, Mandhapati P. Combustion and Flame, Vol. 157, Issue 9 https://doi.org/10.1016/j.combustflame.2009.12.022	journal	September 2010
A sparse stiff chemistry solver based on dynamic adaptive integration for efficient combustion simulations Xu, Chao; Gao, Yang; Ren, Zhuyin Combustion and Flame, Vol. 172 https://doi.org/10.1016/j.combustflame.2016.07.009	journal	October 2016
VODE: A Variable-Coefficient ODE Solver Brown, Peter N.; Byrne, George D.; Hindmarsh, Alan C. SIAM Journal on Scientific and Statistical Computing, Vol. 10, Issue 5 https://doi.org/10.1137/0910062	journal	September 1989
Sensitivity analysis of initial value problems with mixed odes and algebraic equations Caracotsios, Makis; Stewart, Warren E. Computers & Chemical Engineering, Vol. 9, Issue 4 https://doi.org/10.1016/0098-1354(85)85014-6	journal	January 1985
On the merits of extrapolation-based stiff ODE solvers for combustion CFD Imren, A.; Haworth, D. C. Combustion and Flame, Vol. 174 https://doi.org/10.1016/j.combustflame.2016.09.018	journal	December 2016
A dynamic adaptive method for hybrid integration of stiff chemistry Gao, Yang; Liu, Yufeng; Ren, Zhuyin Combustion and Flame, Vol. 162, Issue 2 https://doi.org/10.1016/j.combustflame.2014.07.023	journal	February 2015
Modeling the Effects of Drop Drag and Breakup on Fuel Sprays Liu, Alex B.; Mather, Daniel; Reitz, Rolf D. International Congress & Exposition, SAE Technical Paper Series https://doi.org/10.4271/930072	conference	March 1993
Sphere Drag and Settling Velocity Revisited Brown, Phillip P.; Lawler, Desmond F. Journal of Environmental Engineering, Vol. 129, Issue 3 https://doi.org/10.1061/(ASCE)0733-9372(2003)129:3(222)	journal	March 2003
Heat transfer from spheres to flowing media Kramers, H. Physica, Vol. 12, Issue 2-3 https://doi.org/10.1016/S0031-8914(46)80024-7	journal	June 1946
An experimental study of forced convective heat transfer from smooth, solid spheres Will, J. B.; Kruyt, N. P.; Venner, C. H. International Journal of Heat and Mass Transfer, Vol. 109 https://doi.org/10.1016/j.ijheatmasstransfer.2017.02.018	journal	June 2017
Experiments on Heat Transfer From Spheres Including Combined Natural and Forced Convection Yuge, T. Journal of Heat Transfer, Vol. 82, Issue 3 https://doi.org/10.1115/1.3679912	journal	August 1960
Model reductions with special CSP data Lam, Sau H. Combustion and Flame, Vol. 160, Issue 12 https://doi.org/10.1016/j.combustflame.2013.06.013	journal	December 2013
An improved stiff-ODE solving framework for reacting flow simulations with detailed chemistry in OpenFOAM Wu, Kun; Jiang, Yuting; Huo, Zhijie Combustion Theory and Modelling, Vol. 27, Issue 1 https://doi.org/10.1080/13647830.2022.2153739	journal	December 2022
On upgrading the numerics in combustion chemistry codes Schwer, Douglas A.; Tolsma, John E.; Green, William H. Combustion and Flame, Vol. 128, Issue 3 https://doi.org/10.1016/S0010-2180(01)00352-2	journal	February 2002
A practical method for numerical evaluation of solutions of partial differential equations of the heat-conduction type Crank, J.; Nicolson, P. Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 43, Issue 1 https://doi.org/10.1017/S0305004100023197	journal	January 1947
Towards the ultimate conservative difference scheme. II. Monotonicity and conservation combined in a second-order scheme van Leer, Bram Journal of Computational Physics, Vol. 14, Issue 4 https://doi.org/10.1016/0021-9991(74)90019-9	journal	March 1974
Particle tracking in unstructured, arbitrary polyhedral meshes for use in CFD and molecular dynamics Macpherson, Graham B.; Nordin, Niklas; Weller, Henry G. Communications in Numerical Methods in Engineering, Vol. 25, Issue 3 https://doi.org/10.1002/cnm.1128	journal	March 2009
A particle-fluid numerical model for liquid sprays Dukowicz, John K. Journal of Computational Physics, Vol. 35, Issue 2 https://doi.org/10.1016/0021-9991(80)90087-X	journal	April 1980
Explosion hazard evaluation of renewable hydrogen/ammonia/air fuels Li, Yanchao; Bi, Mingshu; Li, Bei Energy, Vol. 159 https://doi.org/10.1016/j.energy.2018.06.174	journal	September 2018
End-gas autoignition and knocking combustion of ammonia/hydrogen/air mixtures in a confined reactor Yu, Zhou; Zhang, Huangwei International Journal of Hydrogen Energy, Vol. 47, Issue 13 https://doi.org/10.1016/j.ijhydene.2021.12.181	journal	February 2022
Numerical simulation of flame acceleration and deflagration-to-detonation transition in ammonia-hydrogen–oxygen mixtures Zhu, Ruixuan; Zhao, Majie; Zhang, Huangwei International Journal of Hydrogen Energy, Vol. 46, Issue 1 https://doi.org/10.1016/j.ijhydene.2020.09.227	journal	January 2021
Modeling Combustion of Ammonia/Hydrogen Fuel Blends under Gas Turbine Conditions Xiao, Hua; Valera-Medina, Agustin; Bowen, Philip J. Energy & Fuels, Vol. 31, Issue 8 https://doi.org/10.1021/acs.energyfuels.7b00709	journal	July 2017
Attenuation of a shock wave passing through a cloud of water droplets Jourdan, G.; Biamino, L.; Mariani, C. Shock Waves, Vol. 20, Issue 4 https://doi.org/10.1007/s00193-010-0251-5	journal	April 2010
Shock waves in sprays: numerical study of secondary atomization and experimental comparison Chauvin, A.; Daniel, E.; Chinnayya, A. Shock Waves, Vol. 26, Issue 4 https://doi.org/10.1007/s00193-015-0593-0	journal	August 2015
On the interactions between a propagating shock wave and evaporating water droplets Huang, Zhiwei; Zhang, Huangwei Physics of Fluids, Vol. 32, Issue 12 https://doi.org/10.1063/5.0035968	journal	December 2020
Pulsating propagation and extinction of hydrogen detonations in ultrafine water sprays Xu, Yong; Zhang, Huangwei Combustion and Flame, Vol. 241 https://doi.org/10.1016/j.combustflame.2022.112086	journal	July 2022
Detonation in ammonia-oxygen and ammonia-nitrous oxide mixtures Weng, Zifeng; Mével, Rémy; Chaumeix, Nabiha Combustion and Flame, Vol. 251 https://doi.org/10.1016/j.combustflame.2023.112680	journal	May 2023
Hydrogen–nitrous oxide delay times: Shock tube experimental study and kinetic modelling Mével, R.; Javoy, S.; Lafosse, F. Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.06.171	journal	January 2009
Pulsating one-dimensional detonations in hydrogen–air mixtures Yungster, Shaye; Radhakrishnan, Krishnan Combustion Theory and Modelling, Vol. 8, Issue 4 https://doi.org/10.1088/1364-7830/8/4/005	journal	December 2004
Pulsation in one-dimensional H2–O2 detonation with detailed reaction mechanism Han, Wenhu; Wang, Cheng; Law, Chung K. Combustion and Flame, Vol. 200 https://doi.org/10.1016/j.combustflame.2018.11.024	journal	February 2019
Pulsating detonative combustion in n-heptane/air mixtures under off-stoichiometric conditions Zhao, Majie; Ren, Zhuyin; Zhang, Huangwei Combustion and Flame, Vol. 226 https://doi.org/10.1016/j.combustflame.2020.12.012	journal	April 2021
Pulsating one-dimensional detonation in ammonia-hydrogen–air mixtures Zhu, Ruixuan; Fang, Xiaohang; Xu, Chao International Journal of Hydrogen Energy, Vol. 47, Issue 50 https://doi.org/10.1016/j.ijhydene.2022.04.265	journal	June 2022
Mechanism of Instabilities of Exothermic Hypersonic Blunt-Body Flows McVEY, J. B.; Toong, T. Y. Combustion Science and Technology, Vol. 3, Issue 2 https://doi.org/10.1080/00102207108952273	journal	April 1971
A numerical investigation of the flame structure and blowoff characteristics of a bluff-body stabilized turbulent premixed flame Wu, Bifen; Zhao, Xinyu; Chowdhury, Bikram Roy Combustion and Flame, Vol. 202 https://doi.org/10.1016/j.combustflame.2019.01.026	journal	April 2019

Similar Records

Predictive LES Modeling and Validation of High-Pressure Turbulent Flames and Flashback in Hydrogen-enriched Gas Turbines

Technical Report · 2019 · OSTI ID:1506058

Clemens, Noel; Raman, Venkat

Choice of Tuning Parameters on 3D IC Engine Simulations Using G-Equation

Journal Article · 2018 · Society of Automotive Engineers Technical Paper Series · OSTI ID:1435273

Liu, Jinlong; Szybist, James; Dumitrescu, Cosmin

Detailed chemistry modeling of rotating detonations with dilute n-heptane sprays and preheated air

Journal Article · 2022 · Proceedings of the Combustion Institute · OSTI ID:2427990

Jin, Shan; Xu, Chao; Zheng, Hongtao; +1 more

Related Subjects

Two-phase reacting flow
Multi-component diffusion
Eulerian–Lagrangian solver
Sparse ODE solver
Dynamic adaptive hybrid integration
Detonation wave

Title: Integration and validation of some modules for modelling of high-speed chemically reactive flows in two-phase gas-droplet mixtures

Citation Formats

References (65)

Similar Records

Related Subjects