Last Updated

April 13, 2024

NOTES:

• Removed Mac Workflow support due to persistent up-stream failures in the GitHub action tool for Mac
• Updated catsApp.C file to remove depreciation warnings
• Updated all test and user_examples files to remove depreciation warnings
• Updated installation procedure in github actions
• Verified fresh installation on WSL with wasp library

Build Status

CATS

Catalysis And Treatment Simulations (CATS)

This MOOSE module is can be used to simulate catalysis reactions in the exhaust systems for vehicles or in electrochemical catalysis for flow batteries and chemical conversion. Combines the standard MOOSE SUPG methods for fluid flow around through the domain and uses DG methods to simulate the mass/energy balances in the fluid streams, as well as electric potential and electric current balances. This module also includes an experimental DG implementation of Navier-Stokes equations for fluid flow.

Methods to resolve microscale intralayer diffusion include: (i) Dividing your full mesh into subdomains and using interface kernels to transfer mass between macro- and micro-scale subdomains or (ii) Using a hybrid FD/FE method to resolve the micro-scale for simple geometries, such as spherical/cylindrical particles or monolith walls/washcoat of roughly uniform thickness.

Properties such as diffusivities, velocities, and mass transfer rates can be calculated using the (i) 'GasProperties' auxiliary system, (ii) the 'SimpleGasProperties' auxilary system, or (iii) the 'SimpleFluidProperties' auxilary system. The 'GasProperties' are calculated from the full list of gases and associated parameters for each gas species using kinetic theory of gases. The 'SimpleGasProperties' are easier to use, but make the assumption of an ideal gas that is primarily made up of non-reactive standard air. Similarly, the 'SimpleFluidProperties' assumes an electrolyte liquid solution made primarily of water.

For more information, please read through the 'CATS-UserGuide-*.pdf' in the home directory of the source code.

Installation and Usage

To use CATS, a user must first download and install the MOOSE framework (https://mooseframework.inl.gov/). Follow the installation instructions contained therein first.

• Basic Instructions for the moose conda/mamba environment

mamba init

mamba create -n moose moose-dev

mamba activate moose

• Basic Instructions for keeping moose environment updated

(1) Update the conda environment

mamba update --all

(2) Update your moose folder

cd ~/projects/moose

git fetch origin

git rebase origin/master

(3) Update and rebuild the CATS application

cd ~/projects/CATS

make clobberall

make -j 4

./run_tests -j 4

Additional information available here.

NOTE: The wasp library is now required in moose. You may need to run ./update_and_rebuild_wasp.sh from the scripts directory of your moose folder. If you still have trouble, try uninstalling and reinstalling moose from scratch.

After MOOSE is installed, you can download this source code repository to a sub-directory at the same level as the 'moose/' directory. (e.g., if MOOSE is installed in '(HOME)/projects/moose', then perform the 'git clone ...' commands in the '(HOME)/projects/' directory.)

For example (assuming MOOSE is located in '(HOME)/projects/moose'), do the following in the '(HOME)/projects' folder...

git clone https://github.com/aladshaw3/cats.git

Then, you can build CATS using the 'make' commands in the '(HOME)/projects/cats' folder created. You can pass the '-j4' argument to run make with multiple processors (in this case, using 4 processors).

NOTE: MOOSE now builds using 'conda' environments. Your 'moose' conda environment MUST be active before attempting to build the source code. See https://mooseframework.inl.gov/getting_started/installation/conda.html.

make -j4

NOTE: If this is the first time running the 'make' command, it may take several minutes to an hour to run, because it will also need to compile all of the MOOSE dependencies as well.

After the source code is built, you can test the code using the 'run_tests' command.

./run_tests -j4

This project may update frequently. If you are using this repository, please keep your copy up-to-date. You can stay up-to-date by using...

git fetch origin

git rebase origin/master

Running the Program

To run CATS, use the command line to run a simulation case by giving the path and name of the input file to run.

For example...

./cats-opt -i path/to/file.i

Or, to run on multiple CPU cores...

mpiexec --n 4 ./cats-opt -i path/to/file.i

Code Formatting

CATS is bundled with a .clang-format file to automatically format *.C and *.h files. To auto-format all files, run the following command from the top directory.

find . -regex '.*.(cpp|h|cc|C)' -exec clang-format -style=file -i {} ;

WARNINGS

(1) There may be a current bug in MOOSE that is caused by applying an integrated boundary condition on a node set internal to a domain. MOOSE will report an error stating that the variable does not exist on that node set, however, if you run the code with...

mpiexec --n # ./cats-opt -i path/to/file.i

where # > 1, then the code should run fine. See issue #13 for more information.

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(2) The input_files folder is old and uses some legacy features and interfaces in MOOSE. Those files are kept here for reference ONLY. There is no guarentee that they will run with updated versions of MOOSE in their current state.

For most up-to-date syntax and examples, look into the user_examples and test folders.

Citation

Ladshaw, A.P., "CATS: Catalysis And Treatment Systems -- MOOSE based catalysis simulation tool," https://github.com/aladshaw3/cats, Accessed (Month) (Day), (Year).

Contact Information

For questions, contact Austin Ladshaw (aladshaw3@outlook.com)