MFIX-Exa: CFD-DEM simulations of thermodynamics and chemical reactions in multiphase flows

Porcu, Roberto; Musser, Jordan; Almgren, Ann S.; Bell, John B.; Fullmer, William D.; Rangarajan, Deepak

doi:10.1016/j.ces.2023.118614

MFIX-Exa: CFD-DEM simulations of thermodynamics and chemical reactions in multiphase flows

Journal Article · Sat Mar 11 23:00:00 EST 2023 · Chemical Engineering Science

DOI:https://doi.org/10.1016/j.ces.2023.118614· OSTI ID:2326181

Porcu, Roberto ^[1]; Musser, Jordan ^[1]; Almgren, Ann S. ^[2]; Bell, John B. ^[2]; Fullmer, William D. ^[1]; Rangarajan, Deepak ^[1]

National Energy Technology Lab. (NETL), Morgantown, WV (United States
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

MFIX-Exa is a CFD-DEM code for the numerical solution of chemically reacting multiphase flows (fluid and solids phases), specifically targeted for flows in complex reactor geometries. The fluid is modeled using a low Mach number formulation with a multicomponent ideal gas equation of state, which is imposed as a constraint of the velocity field. The fluid equations are discretized using an embedded boundary (EB) aware Godunov scheme with an approximate projection. The particles (that constitute the solids phase) are represented by a soft-sphere spring-dashpot model and evolved using a forward Euler method with subcycling. The fluid and particles models are coupled through a volume fraction field in addition to interphase mass, momentum, and energy transfer. The mathematical model and numerical approach are benchmarked against three different verification tests and validated with two separate tests. Also, a scaling analysis is provided. This manuscript represents the current state-of-the-art of MFIX-Exa and describes the major extensions to the previous work presented in Musser et al. (2021), including the Godunov time integration algorithm for the fluid phase and the inclusion of thermodynamics and chemistry modeling to both the fluid and solids phases.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); National Energy Technology Laboratory (NETL)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 2326181

Alternate ID(s):: OSTI ID: 2539878
OSTI ID: 2204809
OSTI ID: 1993151

Journal Information:: Chemical Engineering Science, Journal Name: Chemical Engineering Science Vol. 273; ISSN 0009-2509

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (28)

Drag force of intermediate Reynolds number flow past mono- and bidisperse arrays of spheres Beetstra, R.; van der Hoef, M. A.; Kuipers, J. A. M. AIChE Journal, Vol. 53, Issue 2 https://doi.org/10.1002/aic.11065	journal	January 2007
A new drag correlation from fully resolved simulations of flow past monodisperse static arrays of spheres (Yali) Tang, Y.; (Frank) Peters, E. A. J. F.; (Hans) Kuipers, J. A. M. AIChE Journal, Vol. 61, Issue 2 https://doi.org/10.1002/aic.14645	journal	October 2014
A bubbling fluidization model using kinetic theory of granular flow Ding, Jianmin; Gidaspow, Dimitri AIChE Journal, Vol. 36, Issue 4 https://doi.org/10.1002/aic.690360404	journal	April 1990
A Conservative Adaptive Projection Method for the Variable Density Incompressible Navier–Stokes Equations Almgren, Ann S.; Bell, John B.; Colella, Phillip Journal of Computational Physics, Vol. 142, Issue 1 https://doi.org/10.1006/jcph.1998.5890	journal	May 1998
Transfer of heat or mass to particles in fixed and fluidised beds Gunn, D. J. International Journal of Heat and Mass Transfer, Vol. 21, Issue 4 https://doi.org/10.1016/0017-9310(78)90080-7	journal	April 1978
Heat transfer: A liquid flowing through a porous prism Schumann, T. E. W. Journal of the Franklin Institute, Vol. 208, Issue 3 https://doi.org/10.1016/S0016-0032(29)91186-8	journal	September 1929
Modeling of dense gas–solid reactive mixtures applied to biomass pyrolysis in a fluidized bed Lathouwers, D.; Bellan, J. International Journal of Multiphase Flow, Vol. 27, Issue 12 https://doi.org/10.1016/S0301-9322(01)00059-3	journal	December 2001
A study of heat transfer in fluidized beds using an integrated DIA/PIV/IR technique Patil, Amit V.; Peters, E. A. J. F.; Sutkar, Vinayak S. Chemical Engineering Journal, Vol. 259 https://doi.org/10.1016/j.cej.2014.07.107	journal	January 2015
Analytical solution for thermal transport in packed beds with volumetric heat source Salehi, Mohammad-Sadegh; Askarishahi, Maryam; Radl, Stefan Chemical Engineering Journal, Vol. 316 https://doi.org/10.1016/j.cej.2017.01.076	journal	May 2017
Experimental and simulation study of heat transfer in fluidized beds with heat production Li, Z.; Janssen, T. C. E.; Buist, K. A. Chemical Engineering Journal, Vol. 317 https://doi.org/10.1016/j.cej.2017.02.055	journal	June 2017
Review of discrete particle modeling of fluidized beds Deen, N. G.; Van Sint Annaland, M.; Van der Hoef, M. A. Chemical Engineering Science, Vol. 62, Issue 1-2 https://doi.org/10.1016/j.ces.2006.08.014	journal	January 2007
Kinetics of redox reactions of ilmenite for chemical-looping combustion Abad, Alberto; Adánez, Juan; Cuadrat, Ana Chemical Engineering Science, Vol. 66, Issue 4 https://doi.org/10.1016/j.ces.2010.11.010	journal	February 2011
Constitutive equation for heat transfer caused by mass transfer Musser, Jordan; Syamlal, Madhava; Shahnam, Mehrdad Chemical Engineering Science, Vol. 123 https://doi.org/10.1016/j.ces.2014.11.036	journal	February 2015
An Euler–Lagrange strategy for simulating particle-laden flows Capecelatro, Jesse; Desjardins, Olivier Journal of Computational Physics, Vol. 238 https://doi.org/10.1016/j.jcp.2012.12.015	journal	April 2013
A weighted state redistribution algorithm for embedded boundary grids Giuliani, A.; Almgren, A. S.; Bell, J. B. Journal of Computational Physics, Vol. 464 https://doi.org/10.1016/j.jcp.2022.111305	journal	September 2022
Open-source MFIX-DEM software for gas–solids flows: Part I—Verification studies Garg, Rahul; Galvin, Janine; Li, Tingwen Powder Technology, Vol. 220 https://doi.org/10.1016/j.powtec.2011.09.019	journal	April 2012
Fluid Mechanical Description of Fluidized Beds. Equations of Motion Anderson, T. B.; Jackson, Roy Industrial & Engineering Chemistry Fundamentals, Vol. 6, Issue 4 https://doi.org/10.1021/i160024a007	journal	November 1967
The Derivation and Numerical Solution of the Equations for Zero Mach Number Combustion Majda, Andfrew; Sethian, James Combustion Science and Technology, Vol. 42, Issue 3-4 https://doi.org/10.1080/00102208508960376	journal	January 1985
A conservative, thermodynamically consistent numerical approach for low Mach number combustion. Part I: Single-level integration Nonaka, Andrew; Day, Marcus S.; Bell, John B. Combustion Theory and Modelling, Vol. 22, Issue 1 https://doi.org/10.1080/13647830.2017.1390610	journal	August 2017
A Direct Eulerian MUSCL Scheme for Gas Dynamics Colella, Phillip SIAM Journal on Scientific and Statistical Computing, Vol. 6, Issue 1 https://doi.org/10.1137/0906009	journal	January 1985
Particle-Resolved Direct Numerical Simulation for Gas-Solid Flow Model Development Tenneti, Sudheer; Subramaniam, Shankar Annual Review of Fluid Mechanics, Vol. 46, Issue 1 https://doi.org/10.1146/annurev-fluid-010313-141344	journal	January 2014
The Clustering Instability in Rapid Granular and Gas-Solid Flows Fullmer, William D.; Hrenya, Christine M. Annual Review of Fluid Mechanics, Vol. 49, Issue 1 https://doi.org/10.1146/annurev-fluid-010816-060028	journal	January 2017
Numerical Simulation of Dense Gas-Solid Fluidized Beds: A Multiscale Modeling Strategy van der Hoef, M. A.; van Sint Annaland, M.; Deen, N. G. Annual Review of Fluid Mechanics, Vol. 40, Issue 1 https://doi.org/10.1146/annurev.fluid.40.111406.102130	journal	January 2008
AMReX: Block-structured adaptive mesh refinement for multiphysics applications Zhang, Weiqun; Myers, Andrew; Gott, Kevin The International Journal of High Performance Computing Applications https://doi.org/10.1177/10943420211022811	journal	June 2021
Modeling of the fixed - bed adsorption of carbon dioxide and a carbon dioxide - nitrogen mixture on zeolite 13X Dantas, T. L. P.; Luna, F. M. T.; Silva Jr, I. J. Brazilian Journal of Chemical Engineering, Vol. 28, Issue 3 https://doi.org/10.1590/S0104-66322011000300018	journal	September 2011
AMReX: a framework for block-structured adaptive mesh refinement Zhang, Weiqun; Almgren, Ann; Beckner, Vince Journal of Open Source Software, Vol. 4, Issue 37 https://doi.org/10.21105/joss.01370	journal	May 2019
The MFiX Particle-in-Cell Method (MFiX-PIC) Theory Guide Clarke, Mary; Musser, Jordan https://doi.org/10.2172/1630426	report	May 2020
The design and application of upwind schemes on unstructured meshes Barth, Timothy; Jespersen, Dennis 27th Aerospace Sciences Meeting https://doi.org/10.2514/6.1989-366	conference	February 2013

Similar Records

MFIX-Exa: A path toward exascale CFD-DEM simulations

Journal Article · Fri Apr 16 00:00:00 EDT 2021 · International Journal of High Performance Computing Applications · OSTI ID:1841162

MFIX-Exa: Performance prediction of multiphase energy conversion devices

Conference · Tue Apr 19 00:00:00 EDT 2022 · OSTI ID:1866221

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
AMReX
CO2 capturing
Chemical looping reactor
Embedded boundaries
Exascale
Fluidized beds
Godunov time-advancing

MFIX-Exa: CFD-DEM simulations of thermodynamics and chemical reactions in multiphase flows

Citation Formats

References (28)

Similar Records

Related Subjects