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April 2016 MFIX-DEM simulation of a reacting circulating fluidized bed with ove

April 2016 MFIX-DEM simulation of a reacting circulating fluidized bed with over 107 particles. (Left) The full-loop geometry with particles colored by temperature. (Right) Inlet region volume rendering of gas phase mass fractions. Release 2016-1 Open source multiphase flow modeling for real-world applications CO CO2 H2O H2 https://mfix.netl.doe.gov MFIX 2016-1 User Guide Page 2 of 128 Image credits: Cover page: Jordan Musser, DOE NETL: MFIX-DEM simulation of a chemically reacting circulating fluidized bed with over 107 particles. Page 8, top: Aytekin Gel, ALPEMI Consulting, LLC: MFIX-TFM simulation of coal jet penetration, colored by CO2 species mass fraction. Page 8, bottom: Jordan Musser, DOE NETL: Reactive MFIX-DEM simulation of a spouted bed, particles colored by temperature. Page 9, top: Rahul Garg, URS E&C Inc.: MFIX-PIC simulation of a cyclone, showing particles and streamlines, colored by velocity. Page 9, bottom: Jordan Musser, DOE NETL: MFIX-Hybrid simulation of a bubbling bed with two solids phases (one continuous phase and one discrete phase). The background is colored by solids bulk density (continuous phase) and spheres represent the second solids phase. MFIX 2016-1 User Guide Page 3 of 128 Notice Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed or represents that its use would not infringe privately owned rights. • MFIX is provided without any user support for applications in the user's immediate organization. It should not be redistributed in whole or in part. • The use of MFIX is to be acknowledged in any published paper based on computations using this software by citing the MFIX theory manual. Some of the submodels are being developed by researchers outside of NETL. The use of such submodels is to be acknowledged by citing the appropriate papers of the developers of the submodels. • The authors would appreciate receiving any reports of bugs or other difficulties with the software, enhancements to the software, and accounts of practical applications of this software. Disclaimer This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. Table of Contents 1 INTRODUCTION ...................................................................................................... 6 2 DEVELOPMENT STATE OF MFIX MODELS ......................................................... 8 3 RELEASE NOTES FOR 2016-1 ............................................................................ 10 4 MFIX ON A UNIX/LINUX WORKSTATION ........................................................... 11 4.1 PREREQUISITES ................................................................................................ 11 4.2 EXTRACTING THE MFIX DIRECTORY .................................................................... 11 4.3 BUILDING MFIX ................................................................................................. 11 4.3.1 Configuring with configure_mfix .................................................................. 11 4.3.2 Building mfix with GNU make ...................................................................... 14 4.3.3 Building MFIX: A step-by-step tutorial ......................................................... 14 4.4 RUNNING MFIX ................................................................................................. 15 4.4.1 Serial Execution .......................................................................................... 15 4.4.2 SMP Execution ............................................................................................ 16 4.4.3 DMP Execution ............................................................................................ 16 4.5 BUILDING POSTMFIX ....................................................................................... 17 4.6 ENABLING NETCDF OUTPUT .............................................................................. 17 5 MFIX AT RUN TIME .............................................................................................. 19 5.1 MFIX OUTPUT AND MESSAGES .......................................................................... 19 5.2 RESTARTING A RUN ........................................................................................... 20 5.3 WHEN THE RUN DOES NOT CONVERGE ............................................................... 21 6 POST PROCESSING AND VISUALIZATION ....................................................... 22 6.1 RUNNING POSTMFIX ....................................................................................... 22 6.2 PARAVIEW ........................................................................................................ 24 6.3 VISIT ................................................................................................................ 26 7 SIMULATION UNITS ............................................................................................. 29 8 KEYWORDS IN INPUT DATA FILE (MFIX.DAT) .................................................. 30 8.1 RUN CONTROL .................................................................................................. 30 8.2 PHYSICAL PARAMETERS ..................................................................................... 34 8.3 NUMERICAL PARAMETERS .................................................................................. 35 8.4 GEOMETRY AND DISCRETIZATION ....................................................................... 39 8.4.1 Basic Geometry ........................................................................................... 39 8.4.2 Cartesian Grid ............................................................................................. 43 8.5 GAS PHASE ...................................................................................................... 53 8.6 SOLIDS PHASE .................................................................................................. 54 8.6.1 Two Fluid Model (TFM) ............................................................................... 55 8.6.2 Discrete Element Simulations ...................................................................... 59 8.6.2.1 Discrete Element Model (DEM) ............................................................ 62 8.6.2.2 Particle in Cell (PIC) ............................................................................. 66 8.7 INITIAL CONDITIONS ........................................................................................... 68 MFIX 2016-1 User Guide Page 5 of 128 8.8 BOUNDARY CONDITIONS .................................................................................... 71 8.8.1 Wall boundary conditions ............................................................................ 73 8.8.1.1 Momentum Equations .......................................................................... 73 8.8.1.2 Granular Energy Equation .................................................................... 74 8.8.1.3 Gas and Solids Energy Equations ........................................................ 74 8.8.1.4 Gas and Solids Species Equations ...................................................... 75 8.8.1.5 Scalar Transport Equations .................................................................. 76 8.8.2 Flow Boundary Conditions ........................................................................... 76 8.9 INTERNAL SURFACE ........................................................................................... 79 8.10 POINT SOURCES ............................................................................................... 81 8.11 OUTPUT CONTROL ............................................................................................ 83 8.12 USER-DEFINED FUNCTIONS................................................................................. 90 8.13 CHEMICAL REACTIONS ....................................................................................... 97 8.13.1 Chemical Reactions Specification ............................................................... 97 8.13.2 Stiff Chemistry Solver ................................................................................ 109 8.14 THERMOCHEMICAL PROPERTIES ....................................................................... 110 8.15 PARALLELIZATION CONTROL ............................................................................. 113 8.16 BATCH QUEUE ENVIRONMENT .......................................................................... 115 9 MFIX IN OTHER OS ENVIRONMENTS............................................................... 117 9.1 PREBUILT WINDOWS BINARIES FOR MFIX .......................................................... 117 9.2 BUILDING MFIX ON WINDOWS WITH CYGWIN ..................................................... 117 9.2.1 Installing Cygwin ....................................................................................... 117 9.2.2 Building and Running MFIX ....................................................................... 117 9.3 BUILDING MFIX ON MAC OS X WITH HOMEBREW .............................................. 118 9.3.1 Installing Homebrew .................................................................................. 118 9.3.2 Building and Running MFIX ....................................................................... 118 9.4 USE A VIRTUAL LINUX MACHINE ......................................................................... 119 10 MAILING LISTS ............................................................................................... 120 11 USER CONTRIBUTION ................................................................................... 122 12 INDEX .............................................................................................................. 123 1 Introduction MFIX is an open-source multiphase flow solver and is free to download and use. A one- time no-cost registration is required prior to downloading the source code. To register, go to https://mfix.netl.doe.gov/ and click on the "Register" button in the upper right corner. Once you have read the notice, you can submit your application by clicking on "REGISTER." After your application has been reviewed and accepted, you will receive an email notification and instructions on how to download the code. Please allow for 2-3 business days for your registration to be processed. Potential users may find reviewing the Frequently Asked Questions section of the MFIX website useful before downloading the code. The MFIX distribution contains the following: Item Description model Source files for MFIX, the multiphase flow solver. post_mfix Source files for POSTMFIX, a text-based program to process MFIX simulation data. tutorials Example problems, some containing documentation describing the simulation setup which new users may find useful. tests Test simulations used to verify the code during development. tools Various utilities and development tools. doc MFIX documentation (in pdf format) benchmarks Test cases used to collect timing and profiling data. In addition to POSTMFIX, the open-source tools ParaView and VisIt can also be used to both visualize and post-process MFIX results. They are available at: ParaView: http://www.paraview.org/ VisIt: https://wci.llnl.gov/codes/visit/home.html Please follow the instructions on the above websites to install ParaView or VisIt. MFIX 2016-1 User Guide Page 7 of 128 The following chart provides a workflow overview with related sections in this document for quick review. MFIX Installation (Sections 4.1 to 4.3) Input Setup (Section 8) Running MFIX (Sections 4.4 and 5) Post-processing & Visualization (Section 6) MFIX 2016-1 User Guide Page 8 of 128 2 Development state of MFIX models MFIX provides a suite of models that treat the carrier phase (typically the gas phase) and disperse phase (typically the solids phase) differently. Their current state of development is summarized in the tables below. MFIX-TFM (Two-Fluid Model) is an Eulerian-Eulerian model, which supports a broad range of capabilities for dense, reacting, multiphase flows by representing the fluid and solids as interpenetrating continua. This is the most mature MFIX model and is capable of modeling multiphase reactors ranging in size from benchtop to industry- scale. Approximation of the solid phase as a continuum typically allows for faster simulation time than Lagrangian techniques; however, it also introduces the need for accurate mathematical models to capture realistic solids phase behavior. This includes transport properties, heterogeneous reaction kinetics, and constitutive relations for interaction between fluid and solid phases, e.g., solids phase drag and interphase heat transfer. Serial †DMP ‡SMP Momentum Equations ● ● ● Energy Equations ● ● ● Species Equations ● ● ● Chemical Reactions ● ● Cartesian cut-cell ● ● □ MFIX-DEM (Discrete Element Model) is an Eulerian-Lagrangian model that treats the fluid phase as a continuum and models the individual particles of the solid phase. This is a relatively new variation on MFIX. While the treatment of individual particles can provide higher fidelity over a broad range of flow regimes (from dilute to packed), it also very challenging when dealing with very large numbers of particles for large-scale simulations. These large-scale applications will require high performance computing (HPC) resources and large amounts of computer time. Code optimization and speed up are critical research fronts to support industrial scale applications. Serial †DMP ‡SMP Momentum Equations ● ● ● Energy Equations ● ● Species Equations ● ● Chemical Reactions ● ● Cartesian cut-cell ○ ○ MFIX 2016-1 User Guide Page 9 of 128 MFIX-PIC (Multiphase Particle uploads/Finance/ mfix-user-guide.pdf