From 525e9750141a73c761ca964c4e93cf045d351d4b Mon Sep 17 00:00:00 2001 From: Malik Date: Wed, 5 Feb 2025 08:21:05 -0700 Subject: [PATCH 001/275] add application for kla + uq --- applications/compute_kla_uq.py | 65 ++++++++++++++++++++++++++++++++++ 1 file changed, 65 insertions(+) create mode 100644 applications/compute_kla_uq.py diff --git a/applications/compute_kla_uq.py b/applications/compute_kla_uq.py new file mode 100644 index 00000000..6afec4f7 --- /dev/null +++ b/applications/compute_kla_uq.py @@ -0,0 +1,65 @@ +import argparse +import os + +from bird import BIRD_KLA_DATA_DIR +from bird.postprocess.kla_utils import compute_kla, print_res_dict + +parser = argparse.ArgumentParser(description="KLA calculation with UQ") +parser.add_argument( + "-i", + "--data_file", + type=str, + metavar="", + required=False, + help="data_file", + default=os.path.join(BIRD_KLA_DATA_DIR, "volume_avg.dat"), +) +parser.add_argument( + "-ti", + "--time_index", + type=int, + metavar="", + required=False, + help="column index for time", + default=0, +) +parser.add_argument( + "-ci", + "--conc_index", + type=int, + metavar="", + required=False, + help="column index for concentration", + default=1, +) +parser.add_argument( + "-no_db", + "--no_data_bootstrap", + action="store_true", + help="Do not do data bootstrapping", +) +parser.add_argument( + "-mc", + "--max_chop", + type=int, + metavar="", + required=False, + help="maximum number of early data to remove", + default=None, +) + +args, unknown = parser.parse_known_args() + +if args.no_data_bootstrap: + bootstrap = False +else: + bootstrap = True + +res_dict = compute_kla( + filename=args.data_file, + time_ind=args.time_index, + conc_ind=args.conc_index, + bootstrap=bootstrap, + max_chop=args.max_chop, +) +print_res_dict(res_dict) From d5fb8ec6668fd810448295b00d31886765fee77e Mon Sep 17 00:00:00 2001 From: Malik Date: Wed, 5 Feb 2025 08:21:19 -0700 Subject: [PATCH 002/275] add doc for kla + uq --- docs/source/postprocess.rst | 40 +++++++++++++++++++++++++++++++++++++ 1 file changed, 40 insertions(+) diff --git a/docs/source/postprocess.rst b/docs/source/postprocess.rst index 2dc49f8a..d5656943 100644 --- a/docs/source/postprocess.rst +++ b/docs/source/postprocess.rst @@ -51,5 +51,45 @@ Generates (among others) +Compute kLa with uncertainty estimates +------------ + +Based on the time-history of the concentration of a species, one can calculate kLa by fitting the function + +.. math:: + + (C^* - C_0) (1-\exp(-kLa (t-t_0)) + C_0 + +where :math:`C^*` is the equilibrium concentration (to be fitted), :math:`C_0` is the initial concentration, :math:`t` is time, :math:`t_0` is the initial time after which concentration is recorded + +Accurate estimates can be obtained if sufficient data is acquired. Otherwise, it may be useful to derive uncertainty estimates about :math:`C^*` and :math:`kLa` (the parameters fitted) + +This can be achieved with a Bayesian calibration procedure. The calibration is conducted by removing transient data, and by doing a data bootstrapping. The number of data to remove in the transient phase is automatically determined by examining how accurate is the fit. + + +.. code-block:: console + + python applications/compute_kla_uq.py -i bird/postprocess/data_kla/volume_avg.dat -ti 0 -ci 1 -mc 10 + +Generates + +.. code-block:: console + + Chopping index = 0 + Chopping index = 1 + Chopping index = 2 + Chopping index = 3 + Chopping index = 4 + Doing data bootstrapping + scenario 0 + scenario 1 + scenario 2 + scenario 3 + For bird/postprocess/data_kla/volume_avg.dat with time index: 0, concentration index: 1 + kla = 0.09005 +/- 0.0006387 + cstar = 0.3107 +/- 0.0006122 + Without data bootstrap + kla = 0.09014 +/- 0.0005957 + cstar = 0.3105 +/- 0.0005472 From 54c21b908063354004aab6b9207d06d618f59196 Mon Sep 17 00:00:00 2001 From: Malik Date: Wed, 5 Feb 2025 08:21:39 -0700 Subject: [PATCH 003/275] update refs with accepted cherd paper --- README.md | 18 +++++++++--------- docs/source/references.rst | 10 +++++----- 2 files changed, 14 insertions(+), 14 deletions(-) diff --git a/README.md b/README.md index c7a4eaa2..6d8301d2 100644 --- a/README.md +++ b/README.md @@ -43,17 +43,17 @@ See the [nrel.github.io/BioReactorDesign](https://nrel.github.io/BioReactorDesig Software record [SWR 24-35](https://www.osti.gov/biblio/2319227) -To cite BioReactorDesign use these articles on [CO2 interphase mass transfer (open access)](https://arxiv.org/pdf/2404.19636) on [aerobic bioreactors](https://www.sciencedirect.com/science/article/pii/S0263876218304337) -and on [butanediol synthesis](https://www.sciencedirect.com/science/article/pii/S0263876223004689) -``` -@article{hassanaly2024inverse, - title={Bayesian calibration of bubble size dynamics applied to \ce{CO2} gas fermenters}, - author={Hassanaly, Malik and Parra-Alvarez, John M. and Rahimi, Mohammad J. and Sitaraman, Hariswaran}, - journal={Under Review}, - year={2024}, -} +To cite BiRD, please use these articles on [CO2 interphase mass transfer](https://doi.org/10.1016/j.cherd.2025.01.034) (open access [link](https://arxiv.org/pdf/2404.19636) ) on [aerobic bioreactors](https://doi.org/10.1016/j.cherd.2018.08.033) and on [butanediol synthesis](https://doi.org/10.1016/j.cherd.2023.07.031) +``` +@article{hassanaly2025inverse, + title={Bayesian calibration of bubble size dynamics applied to \ce{CO2} gas fermenters}, + author={Hassanaly, Malik and Parra-Alvarez, John M. and Rahimi, Mohammad J., Municchi, Federico and Sitaraman, Hariswaran}, + journal={Chemical Engineering Research and Design}, + year={2025}, + } + @article{rahimi2018computational, title={Computational fluid dynamics study of full-scale aerobic bioreactors: Evaluation of gas--liquid mass transfer, oxygen uptake, and dynamic oxygen distribution}, author={Rahimi, Mohammad J and Sitaraman, Hariswaran and Humbird, David and Stickel, Jonathan J}, diff --git a/docs/source/references.rst b/docs/source/references.rst index 88ce3b53..5b325880 100644 --- a/docs/source/references.rst +++ b/docs/source/references.rst @@ -3,16 +3,16 @@ References Software record `SWR 24-35 `_ -To cite BiRD, please use these articles on `CO2 interphase mass transfer (open access) `_ on `aerobic bioreactors `_ and on `butanediol synthesis `_ +To cite BiRD, please use these articles on `CO2 interphase mass transfer `_ (open access `link `_ ) on `aerobic bioreactors `_ and on `butanediol synthesis `_ .. code-block:: console - @article{hassanaly2024inverse, + @article{hassanaly2025inverse, title={Bayesian calibration of bubble size dynamics applied to \ce{CO2} gas fermenters}, - author={Hassanaly, Malik and Parra-Alvarez, John M. and Rahimi, Mohammad J. and Sitaraman, Hariswaran}, - journal={Under Review}, - year={2024}, + author={Hassanaly, Malik and Parra-Alvarez, John M. and Rahimi, Mohammad J., Municchi, Federico and Sitaraman, Hariswaran}, + journal={Chemical Engineering Research and Design}, + year={2025}, } From 9c6eaeb4686d4fe312e862515be1acd7440f1adb Mon Sep 17 00:00:00 2001 From: Malik Date: Wed, 5 Feb 2025 08:26:03 -0700 Subject: [PATCH 004/275] remove assets path ignore (was moved to docs) --- .github/workflows/ci.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 54243aa1..852dc071 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -8,7 +8,7 @@ on: - '*.rst' - 'README*' - 'LICENSE' - - 'assets/*' + - 'docs/**' pull_request: branches: [main] @@ -17,7 +17,7 @@ on: - '*.rst' - 'README*' - 'LICENSE' - - 'assets/*' + - 'docs/**' jobs: Lint: From 20371e80e8f8196e53c0f4f88613462dc5adf2fa Mon Sep 17 00:00:00 2001 From: Malik Date: Wed, 7 May 2025 15:47:32 -0600 Subject: [PATCH 005/275] add bubble column tutorial --- docs/source/bubbleColumn.rst | 296 ++++++++++++++++++++++++++++++++++- 1 file changed, 293 insertions(+), 3 deletions(-) diff --git a/docs/source/bubbleColumn.rst b/docs/source/bubbleColumn.rst index 4de5e4b4..d4c1779e 100644 --- a/docs/source/bubbleColumn.rst +++ b/docs/source/bubbleColumn.rst @@ -1,12 +1,302 @@ Bubble column ===== -This tutorial demonstrates how to run a bubble column reactor case +This tutorial demonstrates how to run a basic bubble column reactor case. The tutorial assumed you have created and activated the ``bird`` environment and setup path variables as -Running the tutorial +.. code-block:: console + + conda activate bird + BIRD_HOME = `python -c "import bird; print(bird.BIRD_DIR)"` + BCE_CASE = ${BIRD_HOME}/../tutorial_cases/bubble_column_20L + +The tutorial is located under ``${BCE_CASE}`` + +This is a code-along tutorial, and the steps are shown in order of how one would go about setting up a case. The reader can execute the command in the order shown here + +To simply run the entire tutorial, do: + +.. code-block:: console + + cd ${BCE_CASE} + bash run.sh + +This test is run as part of the continuous integration + +Geometry +------------ + +The geometry details are described in ``${BCE_CASE}/system/mesh.json`` and ``${BCE_CASE}/system/topology.json`` + +All the steps in this section are done by executing + +.. code-block:: console + + python ${BIRD_HOME}/../applications/write_block_cyl_mesh.py -i system/mesh.json -t system/topology.json -o system + +This command generates the appropriate ``blockMeshDict`` + +Block geometry +~~~~~~~~~~~ +BiRD uses a block cyclindral geometry description (:ref:`Block cylindrical meshing`). The block description of the geometry is in ``${BCE_CASE}/system/mesh.json`` under the ``Geometry`` key + +.. code-block:: json + + "Geometry": { + "Radial": { + "column_trans" : 275, + "column" : 360 + }, + "Longitudinal": { + "column_top" : 12000, + "head_space" : 9000, + "sparger_trans": 1000, + "bottom" : 0 + } + } + + +Those numbers describes the coordinates of the cylindrical blocks. Using the block diagram discussed in (:ref:`Block cylindrical meshing`), the geometry is + +.. container:: figures-block-geom-bce + + .. figure:: ../assets/tutorials/bubble_column_20L/block_geom.png + :width: 50% + :align: center + :alt: Schematic of the block cylindrical geometry + +Note that the first radial number ``"column_trans`` is special and results in 2 radial blocks. The first radial block is the square of the pillow-mesh where the edge is half of the first coordinate (275/2=137.5). The second radial block is the outer-shell of the pillow. + +Each one of the cylindrical blocks will be meshed because we are constructing a bubble column. So there is no need for defining one of the blocks as a wall (conversely to the example shown in :ref:`Block cylindrical meshing` + +The coordinate are shown in the figure above in radial coordinates but OpenFOAM only uses cartesian coordinates. The radial coordinates are transformed in ``(x,y)`` cartesian coordinate for you. The longitudinal coordinate always matches the ``z`` cartesian coordinate. In our present case, we want the bubble column axis of revolution to be along the y-direction (not z). We will show in :ref:`Mesh post-treatment` + +Boundaries +~~~~~~~~~~~ +The boundary conditions are described in ``${BCE_CASE}/system/topology.json`` and are used to define the outlet boundary named ``outlet`` as + + +.. code-block:: json + + "Boundary": { + "outlet":[ + {"type": "top", "Rmin": 0, "Rmax": 0, "Lmin": 0, "Lmax": 1}, + {"type": "top", "Rmin": 1, "Rmax": 1, "Lmin": 0, "Lmax": 1}, + {"type": "top", "Rmin": 2, "Rmax": 2, "Lmin": 0, "Lmax": 1} + ] + } + + +Here, ``outlet`` contains the face of three blocks. First is the face boundary between the block ``(Lmin=0, Rmin=0)`` and the block ``(Lmax=1, Rmax=0)``, where ``Lmin`` and ``Lmax`` denote the index of the longitudinal blocks, and ``Rmin`` and ``Rmax`` denote the index of the radial blocks. This face is shown in orange below. Second (in red) is the face boundary between the block ``(Lmin=0, Rmin=1)`` and the block ``(Lmax=1, Rmax=1)``. Third (in blue) is the face boundary between the block ``(Lmin=0, Rmin=2)`` and the block ``(Lmax=1, Rmax=2)``. + + +.. container:: figures-bound-geom-bce + + .. figure:: ../assets/tutorials/bubble_column_20L/bound_geom.png + :width: 50% + :align: center + :alt: Schematic of the boundary + + +To finish defining the boundaries of the bubble column, we would need to define the outer walls and the inlet. We do not define any other boundaries for now and BiRD automatically sets non-defined patches as walls. We will show how to set the inlet boundary in the next sections. + +Mesh +~~~~~~~~~~~ +The meshing is defined based on ``Meshing`` in ``${BCE_CASE}/system/mesh.json`` + +.. code-block:: json + + "Meshing": { + "NRSmallest": 4, + "NVertSmallest": 12, + +The size of the radial mesh is defined using ``NRSmallest``. It denotes the number of mesh point through the smallest radial block. Blocks at R=0 have radial size 137.5, at R=1 have size 275-137.5=137.5, and at R=2 have size 360-275=85. So 4 mesh points will be used to mesh the radial blocks at R=2. + +Starting from this number, the number of points in the other radial blocks will be adjusted based on the size of the blocks, to make sure that the mesh size is constant radially. We refer to these numbers as the *base mesh numbers*. + +The same goes for ``NVertSmallest`` in the longitudinal direction. + +The mesh size can be further adjusted with the coarsening keys + +.. code-block:: json + + "Meshing": { + ... + "verticalCoarsening":[ + {"ratio": 0.5, "direction": "+", "directionRef": "-"}, + {"ratio": 1.0, "direction": "+", "directionRef": "-"}, + {"ratio": 1.0, "direction": "+", "directionRef": "-"} + ], + "radialCoarsening": [ + {"ratio": 1.0, "direction": "+", "directionRef": "-"}, + {"ratio": 1.0, "direction": "+", "directionRef": "-"} + ] + +The ratios denote the how the base mesh numbers should be altered. By default, no alteration is done. + +In the radial direction, no coarsening or refinement is done in the first two blocks. For the third one, the default setting is used (no coarsening). We recommend to avoid coarsening or refining in the radial direction at the moment: this feature is rarely used and would be prone to bugs. + +In the vertical direction, no coarsening is used, except for the first block. In the first block, we reduce the number of mesh points compared to the base mesh by a factor ``0.5``. The mesh size is adjusted using a grading so that a smooth mesh size transition is achieved. The ``direction`` and ``directionRef`` should always be opposite signs. The ``directionRef`` denotes where to look to define a smooth transition. Here, ``directionRef : "-"`` so mesh size to achieve at the bottom of the block should match the size of the mesh in block below. Here is this what we want, because the first vertical block is meshing the headspace, and less and less resolution is needed as z increases. + +The resulting mesh looks as the picture below. The white line denotes the boundary between the first and the second vertical (also called longitudinal) block. + + +.. container:: figures-grading-bce + + .. figure:: ../assets/tutorials/bubble_column_20L/grading.png + :width: 50% + :align: center + :alt: Illustration of the grading + +.. _posttreat_bce: + +Mesh post-treatment ------------ -To be completed ... +Once ``blockMeshDict`` is generated, the mesh can be constructed using the ``blockMesh`` utility of OpenFOAM + +.. code-block:: console + + blockMesh -dict system/blockMeshDict + +As mentioned earlier, one might want to define the axis of revolution of the column along the y direction, in which case, one can use + +.. code-block:: console + + transformPoints "rotate=((0 0 1) (0 1 0))" + +Finally, one might want to convert the units into mm, which can be done as + +.. code-block:: console + + transformPoints "scale=(0.001 0.001 0.001)" + + +Inlet patch +------------ + +BiRD makes the generation of patches easy through the generation of ``.stl`` files that be used to define a patch in OpenFOAM. + +Here, we would like to create a circular sparger centered on (x,y,z)=(0,0,0), and of radius 0.2 mm, with a normal face along the y-direction +Recall that we scaled our mesh so the outer radius of the column is now 0.360m, and not 360m + +The inlet patch geometry is defined in ``${BCE_CASE}/system/inlets_outlets.json`` as + +.. code-block:: json + + "inlets": [ + {"type": "circle", "radius": 0.2, "centx": 0.0, "centy": 0.0, "centz": 0.0, "normal_dir": 1, "nelements": 50} + ] + +This describes exactly the properties shown above. The ``nelements`` key denote the number of triangles in the ``.stl``. + +The following command generates ``inlets.stl`` + +.. code-block:: console + + python ${BIRD_HOME}/../applications/write_stl_patch.py -i system/inlets_outlets.json + + +Now, the inlet must be added to the boundary in place of some of the default wall patches. This can be done using OpenFOAM utilities. By default, OpenFOAM names the patch after the ``.stl`` filename. We can change that using ``sed``. In the end, the new patch is created as + +.. code-block:: console + + cd ${BCE_CASE}/ + surfaceToPatch -tol 1e-3 inlets.stl + export newmeshdir=$(foamListTimes -latestTime) + rm -rf constant/polyMesh/ + cp -r $newmeshdir/polyMesh ./constant + rm -rf $newmeshdir + cp ${BCE_CASE}/constant/polyMesh/boundary /tmp + sed -i -e 's/inlets\.stl/inlet/g' /tmp/boundary + cat /tmp/boundary > constant/polyMesh/boundary + + +Initial conditions +------------ +The initial conditions are defined through the ``${BCE_CASE}/0/`` time folder. We provide a premade folder ``${BCE_CASE}/0.orig/``. Two fields, the volume fraction of gas and liquid are essential in a bubble column and are left for the user to define. We typically define them with the ``setFields`` utility in OpenFOAM which looks up the values defined in ``${BCE_CASE}/system/setFieldsDict``. The important part of the file is shown below + +.. code-block:: txt + + defaultFieldValues + ( + volScalarFieldValue alpha.gas 0.99 + volScalarFieldValue alpha.liquid 0.01 + ); + + regions + ( + boxToCell + { + box (-1.0 -1.0 -1.0) (10 7 10); + fieldValues + ( + volScalarFieldValue alpha.gas 0.01 + volScalarFieldValue alpha.liquid 0.99 + ); + } + ); + +Here, everything below y=7m is (almost) pure liquid and the rest (``defaultFieldValues``) is (almost) pure gas. + +In the end, the initial conditions are defined by running + +.. code-block:: console + + cd ${BCE_CASE} + cp -r 0.orig 0 + setFields -dict system/setFieldsDict + +Mesh post-treatment 2 +------------ +At this point, the reactor can still be post treated. We can, for example, ensure that the liquid volume is 20L by doing + +.. code-block:: console + + transformPoints "scale=(0.19145161188225573 0.19145161188225573 0.19145161188225573)" + + +Global variables +------------ +Several cases in BiRD adjust the boundary conditions according to the ``${BCE_CASE}/constant/globalVars`` file. This is useful to get a holistic view of the whole case setup. In this case, ``globalVars`` defines ``uGasPhase`` which is used as an inlet boundary condition in ``${BCE_CASE}/0.orig/U.gas``. + +In practice, the gas velocity is set using a ``VVM`` which can result in different gas velocity depending on the size of the inlet or the size of the reactor. This is shown in ``globalVars_temp`` and ``globalVars`` as ``uGasPhase #calc "$liqVol * $VVM / (60 * $inletA * $alphaGas)";``. +Crucially, one needs to set ``liqVol`` (total volume of liquid in m3) and ``inletA`` (inlet area in m2) correctly. This can be done using a mix of OpenFOAM utilities (to get the ``inletA`` value) and BiRD utilities (to get the ``liqVol`` value). The script ``writeGlobalVars.py`` reads the erroneous ``globalVars_temp`` and writes the correct ``globalVars`` with the appropriate ``liqVol`` and ``inletA``. + + +This step can be done as + +.. code-block:: console + + cd ${BCE_CASE} + postProcess -func 'patchIntegrate(patch="inlet", field="alpha.gas")' + postProcess -func writeCellVolumes + writeMeshObj + python writeGlobalVars.py + + +Setup the bubble model +------------ + +The bubble model is defined with ``${BCE_CASE}/constant/phaseProperties``. We provide templates of this file for population balance modeling (``${BCE_CASE}/constant/phaseProperties_pbe``) and constant diameter modeling (``${BCE_CASE}/constant/phaseProperties_constantd``). + +For example, one choose to use the constant diameter model and do + +.. code-block:: console + + cd ${BCE_CASE} + cp constant/phaseProperties_constantd constant/phaseProperties + +Run the solver +------------ +The solver can be run by executing + +.. code-block:: console + + cd ${BCE_CASE} + birdmultiphaseEulerFoam + +By default, the solver will stop after one timestep because it is a case run as part of the continuous integration. To change this, one can modify ``stopAt`` in ``${BCE_CASE}/system/controlDict`` + From 3a437c48fc64b8845b677d06c8c0916043ed80bf Mon Sep 17 00:00:00 2001 From: Malik Date: Wed, 7 May 2025 15:52:21 -0600 Subject: [PATCH 006/275] add placeholder for future tutorials --- docs/source/tutorials.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/docs/source/tutorials.rst b/docs/source/tutorials.rst index 1d19efcf..df14a45b 100644 --- a/docs/source/tutorials.rst +++ b/docs/source/tutorials.rst @@ -13,3 +13,7 @@ Tutorials bubbleColumn.rst calibration_normal_beta.rst calibration_bsd.rst + loopReactor.rst + airlift.rst + stirred_tank.rst + side_sparger.rst From 18177ee36748e7525b4627b9d766238fb5f8dff2 Mon Sep 17 00:00:00 2001 From: Malik Date: Wed, 7 May 2025 15:52:42 -0600 Subject: [PATCH 007/275] placeholder tutorials --- docs/source/airlift.rst | 25 +++++++++++++++++++++++++ docs/source/loopReactor.rst | 25 +++++++++++++++++++++++++ docs/source/side_sparger.rst | 25 +++++++++++++++++++++++++ docs/source/stirred_tank.rst | 25 +++++++++++++++++++++++++ 4 files changed, 100 insertions(+) create mode 100644 docs/source/airlift.rst create mode 100644 docs/source/loopReactor.rst create mode 100644 docs/source/side_sparger.rst create mode 100644 docs/source/stirred_tank.rst diff --git a/docs/source/airlift.rst b/docs/source/airlift.rst new file mode 100644 index 00000000..f64d8200 --- /dev/null +++ b/docs/source/airlift.rst @@ -0,0 +1,25 @@ +Airlift reactor +===== + +Geometry +------------ + + +Inlet patch +------------ + + +Initial conditions +------------ + +Setup the bubble model +------------ + +Run the solver +------------ + + + + + + diff --git a/docs/source/loopReactor.rst b/docs/source/loopReactor.rst new file mode 100644 index 00000000..887a9c25 --- /dev/null +++ b/docs/source/loopReactor.rst @@ -0,0 +1,25 @@ +Loop reactor +===== + +Geometry +------------ + + +Inlet patch +------------ + + +Initial conditions +------------ + +Setup the bubble model +------------ + +Run the solver +------------ + + + + + + diff --git a/docs/source/side_sparger.rst b/docs/source/side_sparger.rst new file mode 100644 index 00000000..8e948ed2 --- /dev/null +++ b/docs/source/side_sparger.rst @@ -0,0 +1,25 @@ +Side sparger in bubble column +===== + +Geometry +------------ + + +Inlet patch +------------ + + +Initial conditions +------------ + +Setup the bubble model +------------ + +Run the solver +------------ + + + + + + diff --git a/docs/source/stirred_tank.rst b/docs/source/stirred_tank.rst new file mode 100644 index 00000000..db8177fc --- /dev/null +++ b/docs/source/stirred_tank.rst @@ -0,0 +1,25 @@ +Stirred-tank reactor +===== + +Geometry +------------ + + +Inlet patch +------------ + + +Initial conditions +------------ + +Setup the bubble model +------------ + +Run the solver +------------ + + + + + + From 7ce21b22911a88435f6a3788521a192ee05646b8 Mon Sep 17 00:00:00 2001 From: Malik Date: Wed, 7 May 2025 15:54:41 -0600 Subject: [PATCH 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zgXriG?Une!oJDh3KOT&Ilro7%h?oMX{@{M*v-80L)0@GJ@o~Gb9MzOKt7}@piUgH7 zN~)6dC+Ka<=Z|Ha2OF9MKbOZ?#14aJj zkm|D%r+zeDee+((B1!&%@txgctUMFgDjw36e9b7SD765EdR-&LAt6Vwe*}A*Zo7xC zhKG-PSxpvY%2dhZXHWqUESH#`$1>8+-0>Kd0r@f)KLz8v*N&|p1Dk! z*0GTtd==X5PSG<`yrz{0M6;^cSU;9;729~H;yeaade48dPQQBdFs8=E{31x=b9T!! ztPcRUHEf=YQZQ8NLO`3%z(z{%f@p%SE_9!z8UZ@=pe6L2d5 zVy%U_0|OtlNa9IW{GhdKm194}1j}(VS5_hdZZssiJ|YmyWBElyv>l!?gSS;iMUH9% z2X~j5Mz$L=4u(_k{`1KgfuS-wq@^#ylAI7@Ht!;4PBfNGutox)pbACFgfFW?a3ur?^uqT@D*^FJ91**TjYm zORBk=ELBj43E8;gldF4;SF!enS61dbA3dS{aj3=}yYQ66<1EyZ;CcJ^o-^y1#WoPoQlWPOHkX^uW0|$%rA9-KC97p0U@n zp`Mm=DD+t?`bcZ4AAyktbz~jAH|iA0^OL12E~}o37+GArBvkQ_!(?F dIP(;_Y8K1X?>nuPg}J)`8Y;TVm5R`i{{tNz>MH;M literal 0 HcmV?d00001 From eb6d84f45ef1b708a3ed4ac7a264185d562e3ee7 Mon Sep 17 00:00:00 2001 From: Malik Date: Thu, 8 May 2025 07:58:58 -0600 Subject: [PATCH 009/275] Adress pr comments --- docs/source/bubbleColumn.rst | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/docs/source/bubbleColumn.rst b/docs/source/bubbleColumn.rst index d4c1779e..4460edef 100644 --- a/docs/source/bubbleColumn.rst +++ b/docs/source/bubbleColumn.rst @@ -213,7 +213,7 @@ Now, the inlet must be added to the boundary in place of some of the default wal Initial conditions ------------ -The initial conditions are defined through the ``${BCE_CASE}/0/`` time folder. We provide a premade folder ``${BCE_CASE}/0.orig/``. Two fields, the volume fraction of gas and liquid are essential in a bubble column and are left for the user to define. We typically define them with the ``setFields`` utility in OpenFOAM which looks up the values defined in ``${BCE_CASE}/system/setFieldsDict``. The important part of the file is shown below +The initial conditions are defined through the ``${BCE_CASE}/0/`` time folder. We provide a pre-made folder ``${BCE_CASE}/0.orig/``. Two fields, the volume fraction of gas (``alpha.gas``) and liquid (``alpha.liquid``) are essential in a bubble column and are left for the user to define. We typically define them with the ``setFields`` utility in OpenFOAM which looks up the values defined in ``${BCE_CASE}/system/setFieldsDict``. The important part of the file is shown below .. code-block:: txt @@ -248,7 +248,7 @@ In the end, the initial conditions are defined by running Mesh post-treatment 2 ------------ -At this point, the reactor can still be post treated. We can, for example, ensure that the liquid volume is 20L by doing +At this point, the reactor can still be post-treated. We can, for example, ensure that the liquid volume is 20L by doing .. code-block:: console @@ -259,8 +259,8 @@ Global variables ------------ Several cases in BiRD adjust the boundary conditions according to the ``${BCE_CASE}/constant/globalVars`` file. This is useful to get a holistic view of the whole case setup. In this case, ``globalVars`` defines ``uGasPhase`` which is used as an inlet boundary condition in ``${BCE_CASE}/0.orig/U.gas``. -In practice, the gas velocity is set using a ``VVM`` which can result in different gas velocity depending on the size of the inlet or the size of the reactor. This is shown in ``globalVars_temp`` and ``globalVars`` as ``uGasPhase #calc "$liqVol * $VVM / (60 * $inletA * $alphaGas)";``. -Crucially, one needs to set ``liqVol`` (total volume of liquid in m3) and ``inletA`` (inlet area in m2) correctly. This can be done using a mix of OpenFOAM utilities (to get the ``inletA`` value) and BiRD utilities (to get the ``liqVol`` value). The script ``writeGlobalVars.py`` reads the erroneous ``globalVars_temp`` and writes the correct ``globalVars`` with the appropriate ``liqVol`` and ``inletA``. +In practice, the gas velocity is set using a vessel-volume-per-minute (or ``VVM`` in ``globalsVars``) which can result in different gas velocity depending on the size of the inlet or the size of the reactor. This is shown in ``globalVars_temp`` and ``globalVars`` as ``uGasPhase #calc "$liqVol * $VVM / (60 * $inletA * $alphaGas)";``. +Crucially, one needs to set ``liqVol`` (total volume of liquid in m3) and ``inletA`` (inlet area in m2) correctly. This can be done using a mix of OpenFOAM utilities (to get the ``inletA`` value) and BiRD utilities (to get the ``liqVol`` value). The script ``${BCE_CASE}/writeGlobalVars.py`` reads the erroneous ``globalVars_temp`` and writes the correct ``globalVars`` with the appropriate ``liqVol`` and ``inletA``. This step can be done as @@ -273,6 +273,8 @@ This step can be done as writeMeshObj python writeGlobalVars.py +The ``globalVars`` file is also used to set up gas composition through the mass fractions. In this case, ``f_O2`` and ``f_N2`` are set through ``globalVars`` and are used to set the inlet boundary conditions in ``0.orig/O2.gas`` and ``0.orig/N2.gas``. + Setup the bubble model ------------ From 62c9bee96f42f68dd09aa99fb98c27bf8ed660b9 Mon Sep 17 00:00:00 2001 From: Malik Date: Thu, 8 May 2025 08:28:08 -0600 Subject: [PATCH 010/275] get rid of spaces when setting the path var --- docs/source/bubbleColumn.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/source/bubbleColumn.rst b/docs/source/bubbleColumn.rst index 4460edef..cbe9c01b 100644 --- a/docs/source/bubbleColumn.rst +++ b/docs/source/bubbleColumn.rst @@ -6,8 +6,8 @@ This tutorial demonstrates how to run a basic bubble column reactor case. The tu .. code-block:: console conda activate bird - BIRD_HOME = `python -c "import bird; print(bird.BIRD_DIR)"` - BCE_CASE = ${BIRD_HOME}/../tutorial_cases/bubble_column_20L + BIRD_HOME=`python -c "import bird; print(bird.BIRD_DIR)"` + BCE_CASE=${BIRD_HOME}/../tutorial_cases/bubble_column_20L The tutorial is located under ``${BCE_CASE}`` From 8dc0240e6b9430e3e974a50380520465c70aa85a Mon Sep 17 00:00:00 2001 From: Malik Date: Thu, 8 May 2025 08:32:58 -0600 Subject: [PATCH 011/275] typo in inlet size --- docs/source/bubbleColumn.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/bubbleColumn.rst b/docs/source/bubbleColumn.rst index cbe9c01b..70d0aa2c 100644 --- a/docs/source/bubbleColumn.rst +++ b/docs/source/bubbleColumn.rst @@ -176,7 +176,7 @@ Inlet patch BiRD makes the generation of patches easy through the generation of ``.stl`` files that be used to define a patch in OpenFOAM. -Here, we would like to create a circular sparger centered on (x,y,z)=(0,0,0), and of radius 0.2 mm, with a normal face along the y-direction +Here, we would like to create a circular sparger centered on (x,y,z)=(0,0,0), and of radius 0.2 m, with a normal face along the y-direction Recall that we scaled our mesh so the outer radius of the column is now 0.360m, and not 360m The inlet patch geometry is defined in ``${BCE_CASE}/system/inlets_outlets.json`` as From ebe9426b782a2f9f7198b5fc8312560cbd5b06b6 Mon Sep 17 00:00:00 2001 From: Malik Date: Thu, 8 May 2025 08:35:24 -0600 Subject: [PATCH 012/275] rogue quotes --- docs/source/bubbleColumn.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/source/bubbleColumn.rst b/docs/source/bubbleColumn.rst index 70d0aa2c..8ac9d387 100644 --- a/docs/source/bubbleColumn.rst +++ b/docs/source/bubbleColumn.rst @@ -11,7 +11,7 @@ This tutorial demonstrates how to run a basic bubble column reactor case. The tu The tutorial is located under ``${BCE_CASE}`` -This is a code-along tutorial, and the steps are shown in order of how one would go about setting up a case. The reader can execute the command in the order shown here +This is a code-along tutorial, and the steps are shown in order of how one would go about setting up a case. The reader can execute the commands in the order shown below To simply run the entire tutorial, do: @@ -64,7 +64,7 @@ Those numbers describes the coordinates of the cylindrical blocks. Using the blo :align: center :alt: Schematic of the block cylindrical geometry -Note that the first radial number ``"column_trans`` is special and results in 2 radial blocks. The first radial block is the square of the pillow-mesh where the edge is half of the first coordinate (275/2=137.5). The second radial block is the outer-shell of the pillow. +Note that the first radial number ``column_trans`` is special and results in 2 radial blocks. The first radial block is the square of the pillow-mesh where the edge is half of the first coordinate (275/2=137.5). The second radial block is the outer-shell of the pillow. Each one of the cylindrical blocks will be meshed because we are constructing a bubble column. So there is no need for defining one of the blocks as a wall (conversely to the example shown in :ref:`Block cylindrical meshing` From df43184274440d61ad967d43bcce262e82db3ed7 Mon Sep 17 00:00:00 2001 From: Malik Date: Thu, 8 May 2025 08:49:42 -0600 Subject: [PATCH 013/275] fixing typos and making the tutorial math pretty --- docs/source/bubbleColumn.rst | 24 +++++++++++++----------- 1 file changed, 13 insertions(+), 11 deletions(-) diff --git a/docs/source/bubbleColumn.rst b/docs/source/bubbleColumn.rst index 8ac9d387..f47bd300 100644 --- a/docs/source/bubbleColumn.rst +++ b/docs/source/bubbleColumn.rst @@ -64,11 +64,11 @@ Those numbers describes the coordinates of the cylindrical blocks. Using the blo :align: center :alt: Schematic of the block cylindrical geometry -Note that the first radial number ``column_trans`` is special and results in 2 radial blocks. The first radial block is the square of the pillow-mesh where the edge is half of the first coordinate (275/2=137.5). The second radial block is the outer-shell of the pillow. +Note that the first radial number ``column_trans`` is special and results in 2 radial blocks. The first radial block is the square of the pillow-mesh where the edge is half of the first coordinate :math:`(275/2=137.5)`. The second radial block is the outer-shell of the pillow. Each one of the cylindrical blocks will be meshed because we are constructing a bubble column. So there is no need for defining one of the blocks as a wall (conversely to the example shown in :ref:`Block cylindrical meshing` -The coordinate are shown in the figure above in radial coordinates but OpenFOAM only uses cartesian coordinates. The radial coordinates are transformed in ``(x,y)`` cartesian coordinate for you. The longitudinal coordinate always matches the ``z`` cartesian coordinate. In our present case, we want the bubble column axis of revolution to be along the y-direction (not z). We will show in :ref:`Mesh post-treatment` +The coordinate are shown in the figure above in radial coordinates but OpenFOAM only uses cartesian coordinates. The radial coordinates are transformed in :math:`(x,y)` cartesian coordinate for you. The longitudinal coordinate always matches the :math:`z` cartesian coordinate. In our present case, we want the bubble column axis of revolution to be along the :math:`y`-direction (not :math:`z`). We will show in :ref:`Mesh post-treatment` Boundaries ~~~~~~~~~~~ @@ -97,7 +97,7 @@ Here, ``outlet`` contains the face of three blocks. First is the face boundary b :alt: Schematic of the boundary -To finish defining the boundaries of the bubble column, we would need to define the outer walls and the inlet. We do not define any other boundaries for now and BiRD automatically sets non-defined patches as walls. We will show how to set the inlet boundary in the next sections. +To finish defining the boundaries of the bubble column, we would need to define the outer walls and the inlet. We do not define any other boundaries for now and BiRD automatically sets non-defined patches as walls. We will show how to set the inlet boundary in :ref:`Inlet path`. Mesh ~~~~~~~~~~~ @@ -109,7 +109,7 @@ The meshing is defined based on ``Meshing`` in ``${BCE_CASE}/system/mesh.json`` "NRSmallest": 4, "NVertSmallest": 12, -The size of the radial mesh is defined using ``NRSmallest``. It denotes the number of mesh point through the smallest radial block. Blocks at R=0 have radial size 137.5, at R=1 have size 275-137.5=137.5, and at R=2 have size 360-275=85. So 4 mesh points will be used to mesh the radial blocks at R=2. +The size of the radial mesh is defined using ``NRSmallest``. It denotes the number of mesh point through the smallest radial block. Blocks at :math:`R=0` (where :math:`R` is the radial index of the block shown in the block diagrams above) have radial size :math:`137.5`, at :math:`R=1` have size :math:`275-137.5=137.5`, and at :math:`R=2` have size :math:`360-275=85`. The smallest radial block is at :math:`R=2`, so 4 mesh points will be used to mesh the radial blocks at :math:`R=2`. Starting from this number, the number of points in the other radial blocks will be adjusted based on the size of the blocks, to make sure that the mesh size is constant radially. We refer to these numbers as the *base mesh numbers*. @@ -135,7 +135,7 @@ The ratios denote the how the base mesh numbers should be altered. By default, n In the radial direction, no coarsening or refinement is done in the first two blocks. For the third one, the default setting is used (no coarsening). We recommend to avoid coarsening or refining in the radial direction at the moment: this feature is rarely used and would be prone to bugs. -In the vertical direction, no coarsening is used, except for the first block. In the first block, we reduce the number of mesh points compared to the base mesh by a factor ``0.5``. The mesh size is adjusted using a grading so that a smooth mesh size transition is achieved. The ``direction`` and ``directionRef`` should always be opposite signs. The ``directionRef`` denotes where to look to define a smooth transition. Here, ``directionRef : "-"`` so mesh size to achieve at the bottom of the block should match the size of the mesh in block below. Here is this what we want, because the first vertical block is meshing the headspace, and less and less resolution is needed as z increases. +In the vertical direction, no coarsening is used, except for the first block. In the first block, we reduce the number of mesh points compared to the base mesh by a factor ``0.5``. The mesh size is adjusted using a grading so that a smooth mesh size transition is achieved. The ``direction`` and ``directionRef`` should always be opposite signs. The ``directionRef`` denotes where to look to define a smooth transition. Here, ``directionRef : "-"`` so mesh size to achieve at the bottom of the block should match the size of the mesh in block below. This what we want, because the first vertical block is meshing the headspace, and less and less resolution is needed as :math:`z` increases. The resulting mesh looks as the picture below. The white line denotes the boundary between the first and the second vertical (also called longitudinal) block. @@ -158,26 +158,28 @@ Once ``blockMeshDict`` is generated, the mesh can be constructed using the ``blo blockMesh -dict system/blockMeshDict -As mentioned earlier, one might want to define the axis of revolution of the column along the y direction, in which case, one can use +As mentioned earlier, one might want to define the axis of revolution of the column along the :math:`y` direction, in which case, one can use .. code-block:: console transformPoints "rotate=((0 0 1) (0 1 0))" -Finally, one might want to convert the units into mm, which can be done as +Finally, one might want to convert the units from :math:`m` into :math:`mm` , which can be done as .. code-block:: console transformPoints "scale=(0.001 0.001 0.001)" +.. _inletpatch_bce: + Inlet patch ------------ BiRD makes the generation of patches easy through the generation of ``.stl`` files that be used to define a patch in OpenFOAM. -Here, we would like to create a circular sparger centered on (x,y,z)=(0,0,0), and of radius 0.2 m, with a normal face along the y-direction -Recall that we scaled our mesh so the outer radius of the column is now 0.360m, and not 360m +Here, we would like to create a circular sparger centered on :math:`(x,y,z)=(0,0,0)`, and of radius :math:`0.2 m`, with a normal face along the y-direction +Recall that we scaled our mesh so the outer radius of the column is now :math:`0.360m`, and not :math:`360m`. The inlet patch geometry is defined in ``${BCE_CASE}/system/inlets_outlets.json`` as @@ -236,7 +238,7 @@ The initial conditions are defined through the ``${BCE_CASE}/0/`` time folder. W } ); -Here, everything below y=7m is (almost) pure liquid and the rest (``defaultFieldValues``) is (almost) pure gas. +Here, everything below :math:`y=7m` is (almost) pure liquid and the rest (``defaultFieldValues``) is (almost) pure gas. In the end, the initial conditions are defined by running @@ -260,7 +262,7 @@ Global variables Several cases in BiRD adjust the boundary conditions according to the ``${BCE_CASE}/constant/globalVars`` file. This is useful to get a holistic view of the whole case setup. In this case, ``globalVars`` defines ``uGasPhase`` which is used as an inlet boundary condition in ``${BCE_CASE}/0.orig/U.gas``. In practice, the gas velocity is set using a vessel-volume-per-minute (or ``VVM`` in ``globalsVars``) which can result in different gas velocity depending on the size of the inlet or the size of the reactor. This is shown in ``globalVars_temp`` and ``globalVars`` as ``uGasPhase #calc "$liqVol * $VVM / (60 * $inletA * $alphaGas)";``. -Crucially, one needs to set ``liqVol`` (total volume of liquid in m3) and ``inletA`` (inlet area in m2) correctly. This can be done using a mix of OpenFOAM utilities (to get the ``inletA`` value) and BiRD utilities (to get the ``liqVol`` value). The script ``${BCE_CASE}/writeGlobalVars.py`` reads the erroneous ``globalVars_temp`` and writes the correct ``globalVars`` with the appropriate ``liqVol`` and ``inletA``. +Crucially, one needs to set ``liqVol`` (total volume of liquid in :math:`m^3`) and ``inletA`` (inlet area in :math:`m^2`) correctly. This can be done using a mix of OpenFOAM utilities (to get the ``inletA`` value) and BiRD utilities (to get the ``liqVol`` value). The script ``${BCE_CASE}/writeGlobalVars.py`` reads the erroneous ``globalVars_temp`` and writes the correct ``globalVars`` with the appropriate ``liqVol`` and ``inletA``. This step can be done as From feaf52209b1d6b6107ffce9df99c139a3c6890cd Mon Sep 17 00:00:00 2001 From: Malik Date: Thu, 8 May 2025 14:44:22 -0600 Subject: [PATCH 014/275] add the modifs from will --- docs/source/bubbleColumn.rst | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/docs/source/bubbleColumn.rst b/docs/source/bubbleColumn.rst index f47bd300..8d4597df 100644 --- a/docs/source/bubbleColumn.rst +++ b/docs/source/bubbleColumn.rst @@ -66,9 +66,9 @@ Those numbers describes the coordinates of the cylindrical blocks. Using the blo Note that the first radial number ``column_trans`` is special and results in 2 radial blocks. The first radial block is the square of the pillow-mesh where the edge is half of the first coordinate :math:`(275/2=137.5)`. The second radial block is the outer-shell of the pillow. -Each one of the cylindrical blocks will be meshed because we are constructing a bubble column. So there is no need for defining one of the blocks as a wall (conversely to the example shown in :ref:`Block cylindrical meshing` +Each one of the cylindrical blocks will be meshed because we are constructing a bubble column. So there is no need for defining one of the blocks as a wall (conversely to the example shown in :ref:`Block cylindrical meshing`). -The coordinate are shown in the figure above in radial coordinates but OpenFOAM only uses cartesian coordinates. The radial coordinates are transformed in :math:`(x,y)` cartesian coordinate for you. The longitudinal coordinate always matches the :math:`z` cartesian coordinate. In our present case, we want the bubble column axis of revolution to be along the :math:`y`-direction (not :math:`z`). We will show in :ref:`Mesh post-treatment` +The coordinate are shown in the figure above in radial coordinates but OpenFOAM only uses cartesian coordinates. The radial coordinates are transformed in :math:`(x,y)` cartesian coordinate for you. The longitudinal coordinate always matches the :math:`z` cartesian coordinate. In our present case, we want the bubble column axis of revolution to be along the :math:`y`-direction (not :math:`z`). We will show in :ref:`Mesh post-treatment`. Boundaries ~~~~~~~~~~~ @@ -164,7 +164,7 @@ As mentioned earlier, one might want to define the axis of revolution of the col transformPoints "rotate=((0 0 1) (0 1 0))" -Finally, one might want to convert the units from :math:`m` into :math:`mm` , which can be done as +Finally, one might want to convert the units from :math:`mm` into :math:`m` , which can be done as .. code-block:: console @@ -176,10 +176,10 @@ Finally, one might want to convert the units from :math:`m` into :math:`mm` , wh Inlet patch ------------ -BiRD makes the generation of patches easy through the generation of ``.stl`` files that be used to define a patch in OpenFOAM. +BiRD makes the generation of patches easy through the generation of ``.stl`` files that will be used to define a patch in OpenFOAM. -Here, we would like to create a circular sparger centered on :math:`(x,y,z)=(0,0,0)`, and of radius :math:`0.2 m`, with a normal face along the y-direction -Recall that we scaled our mesh so the outer radius of the column is now :math:`0.360m`, and not :math:`360m`. +Here, we would like to create a circular sparger centered on :math:`(x,y,z)=(0,0,0)`, and of radius :math:`0.2` m, with a normal face along the :math:`y`-direction +Recall that we scaled our mesh so the outer radius of the column is now :math:`0.360` m, and not :math:`360` m. The inlet patch geometry is defined in ``${BCE_CASE}/system/inlets_outlets.json`` as From 569f79e63636df26bca0b556b080e4db63fc6b44 Mon Sep 17 00:00:00 2001 From: Malik Date: Thu, 8 May 2025 15:41:42 -0600 Subject: [PATCH 015/275] addressing will's comments --- .../bubble_column_20L/inlet_patch.png | Bin 0 -> 435412 bytes .../tutorials/bubble_column_20L/stl_inlet.png | Bin 0 -> 148075 bytes docs/source/bubbleColumn.rst | 31 ++++++++++++++++-- 3 files changed, 29 insertions(+), 2 deletions(-) create mode 100644 docs/assets/tutorials/bubble_column_20L/inlet_patch.png create mode 100644 docs/assets/tutorials/bubble_column_20L/stl_inlet.png diff --git a/docs/assets/tutorials/bubble_column_20L/inlet_patch.png b/docs/assets/tutorials/bubble_column_20L/inlet_patch.png new file mode 100644 index 0000000000000000000000000000000000000000..8295cca4c91b7cea43b4451f03eb0dcd20378e62 GIT binary patch literal 435412 zcmdSBWmH_jwl0bVYn;#ow*+l01b26L3GVJL2{aahySuwP1a}V_T!K3UC%0pJpLgyX 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