From 0f0a5475263b94ee5fcaff0c6d7d9eff541802dd Mon Sep 17 00:00:00 2001 From: schmoelder Date: Wed, 2 Oct 2024 12:25:43 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20master=20from=20@=20cadet/CADE?= =?UTF-8?q?T-Website@34444dc9c07c97ff415ebaa770647139e53b86e3=20?= =?UTF-8?q?=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- CADET-Match/master/.buildinfo | 2 +- .../master/.doctrees/cli/examples.doctree | Bin 9435 -> 9435 bytes .../master/.doctrees/cli/index.doctree | Bin 11640 -> 11640 bytes .../configuration/basic_config.doctree | Bin 12372 -> 12372 bytes .../.doctrees/configuration/error.doctree | Bin 16419 -> 16419 bytes .../configuration/experiments.doctree | Bin 11625 -> 11625 bytes .../.doctrees/configuration/graphing.doctree | Bin 7220 -> 7220 bytes .../.doctrees/configuration/index.doctree | Bin 7299 -> 7299 bytes .../.doctrees/configuration/misc.doctree | Bin 11833 -> 11833 bytes 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CADET Documentationdoc folder run:

+

Then, in the doc folder, run:

sphinx-build -b html . build

The output is in the build directory and can be opened with any browser.

To build the documentation for all releases and the master branch, run:

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z2R?WGelGT^Qn`mHDshlfFmj@c-Vq(0Ejo7(s?9ZULj_YzR3F)-U5Flg1(Zxw!IN$% z{ar8~0A%I8>Fv!z8UPYrBXS+MyLu7YZP!`uR21I(mwJU*ivJc&p~QjG6kY*OJuv*+ z?G-Cm>d^hC-OPVB(`P5j{Q=cocnha|jZ1D+KNY)U~PwnEgQ2!$jC3 zAVYG)BjQw{h+s)3+5>)7wVT%a=WU3-n!}MPVsrJgEtEgkxcY3FKD?88VO%_?#O?~z zUa~F0#oeTWNg)AIP=m6N&LWOIB?`z5Ulx8+g)o|i%~C$vi9?!^t#9di z&CJTugU9&r8WCFXb)ph)3gWP(5aoG3>qHVNk1?vef*~2mFmFNb$Cb0!7YM%*)`woJ z_+r6N6NOWbFs^+L8Bf3XA8=6p+DtqADmZwhqx~19_)i?-e}9}OVBklu?98j{b`u}P M{4i#VJSr*oFNG}dK>z>% diff --git a/chore/developer_guide/_sources/README.md.txt b/chore/developer_guide/_sources/README.md.txt index a9ee5ff35..bc3717077 100644 --- a/chore/developer_guide/_sources/README.md.txt +++ b/chore/developer_guide/_sources/README.md.txt @@ -8,7 +8,7 @@ pip install -r requirements.txt ``` -Then, in the `doc` folder run: +Then, in the `doc` folder, run: `sphinx-build -b html . build` diff --git a/chore/developer_guide/_sources/developer_guide/build_options.rst.txt b/chore/developer_guide/_sources/developer_guide/build_options.rst.txt index d52868e5b..4706161ac 100644 --- a/chore/developer_guide/_sources/developer_guide/build_options.rst.txt +++ b/chore/developer_guide/_sources/developer_guide/build_options.rst.txt @@ -1,4 +1,4 @@ -.. _build_options +.. _build_options: CADET build options =================== diff --git a/chore/developer_guide/_sources/developer_guide/cadet_core_architecture.rst.txt b/chore/developer_guide/_sources/developer_guide/cadet_core_architecture.rst.txt index 0a7602756..0c0674765 100644 --- a/chore/developer_guide/_sources/developer_guide/cadet_core_architecture.rst.txt +++ b/chore/developer_guide/_sources/developer_guide/cadet_core_architecture.rst.txt @@ -1,4 +1,4 @@ -.. _cadet_core_architecture +.. _cadet_core_architecture: Software Architecture ===================== @@ -33,10 +33,9 @@ Implementation Details ^^^^^^^^^^^^^^^^^^^^^^ Classes and realationships -Include figure 3.4 and/or 3.6 from Sams Diss .. _LibcadetClasses: -.. figure:: architecture_libcadet_classes.png +.. figure:: _images/architecture_libcadet_classes.png Selected relationships of classes in ``libcadet`` [1]_. diff --git a/chore/developer_guide/_sources/developer_guide/cadet_python.rst.txt b/chore/developer_guide/_sources/developer_guide/cadet_python.rst.txt new file mode 100644 index 000000000..1da8c269b --- /dev/null +++ b/chore/developer_guide/_sources/developer_guide/cadet_python.rst.txt @@ -0,0 +1,273 @@ +.. _cadet_python: + +CADET-Python Introduction +========================= + +The CADET-Python API can be very useful for developers as it allows to create an arbitrary input configuration for CADET-Core. +This is especially useful when new methods and models are added, which are not (yet) supported by the CADET-Process frontend. +To demonstrate the use of CADET-Python, we set up a simulation in the following. + +Performing a forward simulation comprises several steps: + * Setting up the model including all parameters and discretization options + * Defining sections and switches + * Setting up the simulator and actually running the simulation + * Evaluating results (e.g., plotting) + +In this tutorial, we will build a simple forward simulation with a breakthrough of one component using the following system: + +.. figure:: _images/breakthrough_system.png + +For this purpose, we use :ref:`CADET-Python `, a file based frontend for CADET. +CADET still must be downloaded (or built from source) as explained in the :ref:`installation guide `. +The Python frontend almost exactly maps to the documented :ref:`CADET file format ` except that all dataset names are lowercase. +This simplifies using the frontend. +The package includes a ``Cadet`` class which serves as a generic HDF5 frontend. + +As an example, we consider setting the external porosity for the column model (``unit_001``). +From :ref:`file format `, the path for this is ``/input/model/unit_001/COL_POROSITY``. +In the Python frontend, this becomes: + +.. code-block:: Python3 + + sim = Cadet() + sim.root.input.model.unit_001.col_porosity = 0.33 + +0. Preliminary Steps +-------------------- + +First, we need to import some libraries and specify the location of the ``cadet-cli`` executable (core simulator). +It is located in the ``bin`` folder where CADET was installed. + +.. literalinclude:: examples/breakthrough.py + :lines: 2-6 + + +To create the model and specify its parameters, we create an instance of the ``Cadet`` class. +In the ``root`` attribute of this object, the parameter structure is defined as described in the :ref:`file format reference `. +It is implemented as a ``Dict`` of the |addict package|_. +This allows for creating arbitrary nested dictionaries using dot-notation. + +.. |addict package| replace:: ``addict`` package +.. _addict package: https://github.com/mewwts/addict + +.. warning:: Note, that the ``Cadet`` class does not provide any sanity checks. + If parameters are misspelled or have the wrong dimensions, they are simply ignored. + This can cause problems later on, when the simulator is run. + +.. literalinclude:: examples/breakthrough.py + :lines: 9 + + +1. Setting Up the Model +----------------------- + +Although the order of the parameter specification does not matter, it is reasonable to first specify the number of unit operations before we select the models and define the parameters. + +.. literalinclude:: examples/breakthrough.py + :lines: 12 + +The available models are listed in the :ref:`unit operation chapter `. +The units of the different parameters and quantities are given in the corresponding :ref:`file format ` of the respective unit operation. + +Inlet Model +^^^^^^^^^^^ + +In CADET, the ``INLET`` pseudo unit operation serves as a source for the system and is used to create arbitary concentration profiles as boundary conditions. +First, we define an ``INLET`` as the first unit operation by adding the field ``unit_000`` in the ``/input/model/`` group. +The concentration profile is described using a piecewise cubic polynomial (cubic spline in the continuous case) for each component, where the pieces are given by the time sections. +Later, we will define the polynomials, when we look at time sections. + +.. literalinclude:: examples/breakthrough.py + :lines: 15-17 + +General Rate Model +^^^^^^^^^^^^^^^^^^ + +We now add a second unit operation, the column model. +For the :ref:`general rate model model `, we set the ``unit_type`` parameter of the corresponding unit operation model to ``GENERAL_RATE_MODEL``. +In this group, we set the parameters related to transport and column geometry. +For a more detailed description of the parameters and their units, see the :ref:`corresponding file format `. + +.. literalinclude:: examples/breakthrough.py + :lines: 20-34 + +Note that film, particle, and surface diffusion are all component-specific, that is, they are vectors of length ``n_components``. + +Adsorption Model +~~~~~~~~~~~~~~~~ + +Every column model can be equipped with an adsorption model. +The available models are listed in the :ref:`binding model chapter `. + +For the :ref:`Langmuir model `, we set the ``adsorption_model`` parameter of the corresponding unit operation model to ``MULTI_COMPONENT_LANGMUIR``. +Then, we decide if we want to use the :ref:`rapid-equilibrium assumption ` in the binding model (``is_kinetic = False``), which is not the case here (dynamic binding). +Finally, the parameters of the binding model have to be set for each component (they are vectors of length ``n_components``). +They are described in the :ref:`corresponding file format specification `. +In case of the Langmuir model, we have to specify the parameters ``kA``, ``kD``, and ``qMAX``. + +.. literalinclude:: examples/breakthrough.py + :lines: 37-41 + +Initial Conditions +~~~~~~~~~~~~~~~~~~ + +Next, we specify the initial conditions (concentration of the components in the mobile and stationary phases) for the column. +These concentrations are entered as vectors, where each entry gives the concentration for the corresponding component. +In this example, we start with an empty column. + +.. literalinclude:: examples/breakthrough.py + :lines: 44-45 + +Setting up the Discretization +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +There are several options for adapting the spatial discretization of the PDE model. +However, the two most important ones are the number of grid cells in the column (axial direction) and the particles, which are also set in this example. +We choose ``20`` axial cells in the column ``ncol`` and ``5`` radial cells in the particle ``npar``. + +.. warning:: These are rather low values to make the examples run faster, since they are only for educational purposes. + In practice, much higher values are expected (say 100-200 axial cells and 16-32 particle cells). + Note that the WENO scheme, which handles the advection, drastically reduces the required amount of cells compared to an upwind scheme. + +Moreover, we have to specify the number of bound states for each component. +Finally, we set some other options for the discretization, which usually do not need to be changed. + +.. literalinclude:: examples/breakthrough.py + :lines: 48-66 + +Outlet Model +^^^^^^^^^^^^ + +The ``OUTLET`` is another pseudo unit operation that serves as sink for the system. + +.. note:: In this case, the outlet unit is actually not required. We could use the outlet concentration signal of the column model instead. + +.. literalinclude:: examples/breakthrough.py + :lines: 69-70 + + +2. Setting up Time Sections and Connections +------------------------------------------- + +Time Sections +^^^^^^^^^^^^^ + +:ref:`Time sections ` are used to specify changes of parameter values during the simulation. +A section typically corresponds to an operating step (load, wash, elute etc.), but can also be used to indicate changes in connectivity, or even discontinuities of :ref:`model parameters `. + +In the ``/input/solver/sections/`` group, ``nsec`` denotes the number of sections. +The start and end times of a section are given in the ``section_times`` vector. +It should always start at ``0.0`` and contains ``nsec + 1`` values, that is, the ``i``\ th section goes from ``section_times[i]`` to ``section_times[i+1]``. + +The ``section_continuity`` indicates whether a transition from one section to the next is continuous in both the inlet and the parameters. +It has ``nsec - 1`` number of values, since there is one transition less than there are sections. +The continuity is used in CADET’s time integrator, which needs to decide whether to restart on entering a new section. +If the transition is continuous, the time integrator can try to step over the transition without restarting, thus saving some computation time (since the restart is costly). +If you are unsure about the continuity, just leave it at ``0``. + +.. literalinclude:: examples/breakthrough.py + :lines: 73-75 + +As mentioned earlier, we now define the ``INLET`` profile using a piecewise cubic polynomial. +On each section :math:`[ t_i, t_{i+1} ]` a cubic polynomial :math:`p_i` is defined: + +.. math:: + + p_i( t ) = d * (t - t_i)^3 + c * (t - t_i)^2 + b * (t - t_i) + a, + +where the coefficients of the polynomial are ``const_coeff`` (a), ``lin_coeff`` (b), ``quad_coeff`` (c), and ``cube_coeff`` (d). +Note that the constant coefficient ``const_coeff`` determines the starting concentration on each section. +The stopping concentration is given by :math:`p_i( t_{i+1} )` or :math:`p_{i+1}( t_{i+1} )` in case of a continuous profile. + +In this example, which has only one section, we define its coefficients by adding the field ``sec_000`` to the inlet unit (``unit_000``). +Since the column should be constantly fed with :math:`1.0 \cdot 10^{-3} mol / m^3`, we set ``const_coeff`` to ``[1.0e-3]`` and all other cofficients to ``[0.0]``. +Note that for more components, a vector of coefficients needs to be specified. + +.. literalinclude:: examples/breakthrough.py + :lines: 78-81 + +System Connectivity +^^^^^^^^^^^^^^^^^^^ + +In order to specify the :ref:`connectivity of the network `, we have to provide a list of connections. +CADET requires that we append all connections to a long vector (i.e., if each connection is a row in a matrix, CADET wants this matrix in row-major storage). +Moreover, we have to specify the section in which the specified connectivity should be applied. + +The elements of a connection are (in order): + + ``[UnitOpID from, UnitOpID to, Component from, Component to, Volumetric flow rate]`` + +Usually, ``Component from`` and ``Component to`` can be set to ``-1``, which will connect all components from the origin and destination unit operations. + +.. note:: Since CADET version 4.1, the flow rates can also be defined with piecewise cubic polynomials. + Also, for the 2D General rate model inlet ports need to be speciefied. + For more information on the parameters, see the :ref:`file format specification `. + +In this case, we connect all components of ``unit_000`` to ``unit_001``, and from ``unit_001`` to ``unit_002``. + +.. literalinclude:: examples/breakthrough.py + :lines: 84-88 + +.. note:: Since the flow in the column models is incompressible, the total entering flow rate must equal the total outgoing flow rate. + This restriction does not apply to a :ref:`CSTR model `, because it has a variable volume. + +3. Setting Up the Simulator and Running the Simulation +------------------------------------------------------ + +Before we can start the simulation, we have to specify some settings for the simulator. + +First, we set some options for the solver and the time integrator. +Usually, these only need to be adapted in special cases. + +.. literalinclude:: examples/breakthrough.py + :lines: 91-104 + +Of these options, the most interesting ones are ``time_integrator.abstol`` and ``time_integrator.reltol``, which control the errors during time integration, and ``nthreads``, which sets the number of CPU cores CADET is allowed to use. + +Second, we have to specify which results we want CADET to return. +For this, we have to specify the ``/input/return/`` group. +For more information, see the :ref:`file format specification `. + +.. note::Because ``return`` is a reserved keyword in Python, we cannot use dot-notation but have to use the ‘proper’ dictionary indexing syntax. + +In this example, we want to write the concentration profile of the inlet and outlet of each unit operation. +In addition, we are interested in the concentration in the interstitial volume (bulk volume) of the column. + +.. literalinclude:: examples/breakthrough.py + :lines: 106-115 + +Finally, we have to set the time points at which we want to evaluate the solution. +Note that the end time must not exceed the last section time specified in the model. +If the time points are not set explicitly, the time integrator outputs the solution at arbitrary time points between ``0`` and ``section_times[-1]``. + +.. literalinclude:: examples/breakthrough.py + :lines: 117-118 + +The last remaining step is to actually run the simulation. +For this, we have to specify a filename, save the configuration to ``H5``-format and call call the ``model``\ ’s ``run()`` function. +We check if the simulation has completed successfully and load the results. + +.. literalinclude:: examples/breakthrough.py + :lines: 121-131 + +4. Plotting the Results +----------------------- + +The data is stored in the ``/output/`` group of the ``Cadet`` object. +The structure and format of the data is described in the :ref:`file format specification `. +Finally, we plot the concentration signal at the outlet of the column. + +.. literalinclude:: examples/breakthrough.py + :lines: 134-141 + +.. image:: _images/breakthrough_chromatogram.png + + +Exercises +--------- + +- Add a second inlet section from ``10000`` to ``40000`` seconds in which no sample is fed into the column (rectangular pulse). +- Increase the length of the column and the flow rate. +- Increase the desorption coefficient ``MCL_KD``. +- Add a second component. +- Plot the concentration profile of the ``INLET`` unit operation diff --git a/chore/developer_guide/_sources/developer_guide/debugging.rst.txt b/chore/developer_guide/_sources/developer_guide/debugging.rst.txt index c5498c95f..be41856a8 100644 --- a/chore/developer_guide/_sources/developer_guide/debugging.rst.txt +++ b/chore/developer_guide/_sources/developer_guide/debugging.rst.txt @@ -1,4 +1,4 @@ -.. _debugging +.. _debugging: CADET-Core debugging ==================== diff --git a/chore/developer_guide/_sources/developer_guide/index.rst.txt b/chore/developer_guide/_sources/developer_guide/index.rst.txt index 17525f597..8afb1ff93 100644 --- a/chore/developer_guide/_sources/developer_guide/index.rst.txt +++ b/chore/developer_guide/_sources/developer_guide/index.rst.txt @@ -14,6 +14,9 @@ Since some developers may be new to collaborative software development using Git .. toctree:: + :maxdepth: 2 + + cadet_python cadet_core_architecture build_options model_expansion diff --git a/chore/developer_guide/_sources/developer_guide/testing.rst.txt b/chore/developer_guide/_sources/developer_guide/testing.rst.txt index 932046d1e..890a7b85d 100644 --- a/chore/developer_guide/_sources/developer_guide/testing.rst.txt +++ b/chore/developer_guide/_sources/developer_guide/testing.rst.txt @@ -1,4 +1,4 @@ -.. _testing +.. _testing: CADET-Core testing ================== diff --git a/chore/developer_guide/_sources/getting_started/installation.rst.txt b/chore/developer_guide/_sources/getting_started/installation.rst.txt index dc5170e12..3c05ffbb5 100644 --- a/chore/developer_guide/_sources/getting_started/installation.rst.txt +++ b/chore/developer_guide/_sources/getting_started/installation.rst.txt @@ -13,12 +13,10 @@ If you want to extend or modify CADET (e.g., add a custom binding model), you wi Install pre-built binaries ^^^^^^^^^^^^^^^^^^^^^^^^^^ -CADET can be installed via conda from the ``conda-forge channel``. +CADET can be installed via `conda `_ from the ``conda-forge channel``. ``conda install -c conda-forge cadet`` -This requires a working `conda installation `_. - Optionally, use `mamba `_ which uses a faster dependency solver than ``conda``. ``mamba install -c conda-forge cadet`` @@ -30,29 +28,29 @@ Install from source - :ref:`build_windows` - :ref:`build_osx` -.. _cadet_python: +.. _cadet_process: Install a frontend ------------------ -As of now, only a Python frontend is provided. +CADET provides a Python API, called ``CADET-Python``, which can be used to set the model input according to the Interface specifications section. +Setting up the model using ``CADET-Python`` can become very tedious, especially for systems, and is outdated now that an actual frontend is available: -Install CADET-Python -^^^^^^^^^^^^^^^^^^^^ +We recommend using the ``CADET-Process`` frontend, which facilitates modeling processes using an object oriented model builder. +This interface layer provides convenient access to all model parameters in the system. +It automatically checks validity of the parameter values and sets reasonable default values where possible. -The easiest way to create CADET simulations is to use the `CADET-Python `_ frontend. -For this purpose, we recommend installing `Anaconda `_. -Anaconda is a high-performance scientific distribution of Python that includes many common packages needed for scientific and engineering work. -Download the installer from their `website `_ and run it for the local user. +Install CADET-Process +^^^^^^^^^^^^^^^^^^^^ -To install ``CADET-Python``, open an `Anaconda Shell` and execute: +To install ``CADET-Process``, open an `anaconda shell` or `mamba shell` and execute: .. code-block:: bash - pip install cadet-python + pip install CADET-Process -If you would also like to use `CADET-Match `_ for parameter estimation, run: +If you want to use ``CADET-Python``, open an `anaconda shell` or `mamba shell` and execute: .. code-block:: bash - pip install cadetmatch + pip install CADET-Python \ No newline at end of file diff --git a/chore/developer_guide/_sources/getting_started/overview.rst.txt b/chore/developer_guide/_sources/getting_started/overview.rst.txt deleted file mode 100644 index 086e36ba8..000000000 --- a/chore/developer_guide/_sources/getting_started/overview.rst.txt +++ /dev/null @@ -1,64 +0,0 @@ -.. _overview: - -CADET Overview -============== - -Performing a forward simulation comprises several steps: - -.. toctree:: - :maxdepth: 1 - -For this example, we will use CADET-Python (see :ref:`cadet_python`) -CADET-Python is a file based interface for CADET. -CADET still must be downloaded and built from https://github.com/modsim/CADET - -CADET-Python almost exactly maps to the documented CADET interface except that all dataset names are lowercase. -This simplifies using the interface. - -This package includes the Cadet class and H5 class. -H5 can be used as a simple generic HDF5 interface. - -As an example look at setting column porosity for column 1. -From the CADET manual the path for this is /input/model/unit_001/COL_POROSITY - -In the python interface this becomes -`` -sim = Cadet() sim.root.input.model.unit_001.col_porosity = 0.33 -`` -Once the simulation has been created it must be saved before it can be run -`` -sim.filename = "/path/to/where/you/want/the/file.hdf5" sim.save() -`` - -Define unit operation parameters --------------------------------- -See also: :ref:`unit_operation_models` - -Define adsorption and reaction paramters ----------------------------------------- -See also: :ref:`binding_models`, and :ref:`FFAdsorption` - -See also: :ref:`reaction_models`, and :ref:`FFReaction` - - -Setup connections and switches ------------------------------- -See also: :ref:`simulation`, and :ref:`networks`, - -See Tables :ref:`FFModelSystemConnections` and :ref:`FFModelConnectionSwitch`. - - -.. image:: sections.png - - -Configure solver ----------------- - - -Call solver and read results ----------------------------- - -`` -sim.load() -`` - diff --git a/chore/developer_guide/_sources/getting_started/tutorials/breakthrough.rst.txt b/chore/developer_guide/_sources/getting_started/tutorials/breakthrough.rst.txt index dc9447f54..f0cabaf76 100644 --- a/chore/developer_guide/_sources/getting_started/tutorials/breakthrough.rst.txt +++ b/chore/developer_guide/_sources/getting_started/tutorials/breakthrough.rst.txt @@ -2,134 +2,86 @@ CADET Introduction ================== Performing a forward simulation comprises several steps: - * Setting up the model including all parameters and discretization options - * Defining sections and switches + * Setting up the model including all parameters + * Defining connectivity and dynamic events * Setting up the simulator and actually running the simulation * Evaluating results (e.g., plotting) In this tutorial, we will build a simple forward simulation with a breakthrough of one component using the following system: -.. figure:: _images/breakthrough_system.png +.. figure:: _images/breakthrough_system.svg -For this purpose, we use :ref:`CADET-Python `, a file based frontend for CADET. -CADET still must be downloaded (or built from source) as explained in the :ref:`installation guide `. -The Python frontend almost exactly maps to the documented :ref:`CADET file format ` except that all dataset names are lowercase. -This simplifies using the frontend. -The package includes a ``Cadet`` class which serves as a generic HDF5 frontend. +For this purpose, we use `CADET-Process `_, an object oriented Python frontend for CADET. +CADET still must be downloaded (or built from source) as explained in the :ref:`installation guide `. -As an example, we consider setting the external porosity for the column model (``unit_001``). -From :ref:`file format `, the path for this is ``/input/model/unit_001/COL_POROSITY``. -In the Python frontend, this becomes: +.. figure:: _images/cadet_architecture_overview.png -.. code-block:: Python3 - - sim = Cadet() - sim.root.input.model.unit_001.col_porosity = 0.33 - -0. Preliminary Steps --------------------- - -First, we need to import some libraries and specify the location of the ``cadet-cli`` executable (core simulator). -It is located in the ``bin`` folder where CADET was installed. - -.. literalinclude:: ../../examples/breakthrough.py - :lines: 2-6 - - -To create the model and specify its parameters, we create an instance of the ``Cadet`` class. -In the ``root`` attribute of this object, the parameter structure is defined as described in the :ref:`file format reference `. -It is implemented as a ``Dict`` of the |addict package|_. -This allows for creating arbitrary nested dictionaries using dot-notation. - -.. |addict package| replace:: ``addict`` package -.. _addict package: https://github.com/mewwts/addict - -.. warning:: Note, that the ``Cadet`` class does not provide any sanity checks. - If parameters are misspelled or have the wrong dimensions, they are simply ignored. - This can cause problems later on, when the simulator is run. - -.. literalinclude:: ../../examples/breakthrough.py - :lines: 9 + Relations between CADET-Core, CADET-Python, and CADET-Process. +For more information on how to set up models using CADET-Python, a plain file based API for CADET, please refer to the :ref:`cadet_python`. 1. Setting Up the Model ----------------------- -Although the order of the parameter specification does not matter, it is reasonable to first specify the number of unit operations before we select the models and define the parameters. +We first create a ``ComponentSystem``. +The ``ComponentSystem`` ensures that all parts of the process have the same number of components. +Moreover, components can be named which automatically adds legends to the plot methods. .. literalinclude:: ../../examples/breakthrough.py - :lines: 12 + :lines: 2-5 -The available models are listed in the :ref:`unit operation chapter `. -The units of the different parameters and quantities are given in the corresponding :ref:`file format ` of the respective unit operation. Inlet Model ^^^^^^^^^^^ -In CADET, the ``INLET`` pseudo unit operation serves as a source for the system and is used to create arbitary concentration profiles as boundary conditions. -First, we define an ``INLET`` as the first unit operation by adding the field ``unit_000`` in the ``/input/model/`` group. +In CADET, the ``Inlet`` pseudo unit operation serves as a source for the system and is used to create arbitary concentration profiles as boundary conditions. The concentration profile is described using a piecewise cubic polynomial (cubic spline in the continuous case) for each component, where the pieces are given by the time sections. -Later, we will define the polynomials, when we look at time sections. - -.. literalinclude:: ../../examples/breakthrough.py - :lines: 15-17 - -General Rate Model -^^^^^^^^^^^^^^^^^^ - -We now add a second unit operation, the column model. -For the :ref:`general rate model model `, we set the ``unit_type`` parameter of the corresponding unit operation model to ``GENERAL_RATE_MODEL``. -In this group, we set the parameters related to transport and column geometry. -For a more detailed description of the parameters and their units, see the :ref:`corresponding file format `. +In this example we set a constant inlet concentration of 1 mM. .. literalinclude:: ../../examples/breakthrough.py - :lines: 20-34 + :lines: 9-13 -Note that film, particle, and surface diffusion are all component-specific, that is, they are vectors of length ``n_components``. +Column Model +^^^^^^^^^^^^ Adsorption Model ~~~~~~~~~~~~~~~~ -Every column model can be equipped with an adsorption model. +Every unit operation model can be equipped with an adsorption model. The available models are listed in the :ref:`binding model chapter `. -For the :ref:`Langmuir model `, we set the ``adsorption_model`` parameter of the corresponding unit operation model to ``MULTI_COMPONENT_LANGMUIR``. -Then, we decide if we want to use the :ref:`rapid-equilibrium assumption ` in the binding model (``is_kinetic = False``), which is not the case here (dynamic binding). +For the :ref:`Langmuir model `, we use the ``Langmuir`` class. +Then, we decide if we want to use the :ref:`rapid-equilibrium assumption ` in the binding model (``binding_model.is_kinetic = False``), which is not the case here (dynamic binding). Finally, the parameters of the binding model have to be set for each component (they are vectors of length ``n_components``). -They are described in the :ref:`corresponding file format specification `. -In case of the Langmuir model, we have to specify the parameters ``kA``, ``kD``, and ``qMAX``. +All model parameters can be listed using the ``parameters`` attribute. +In case of the Langmuir model, we have to specify the parameters ``adsorption_rate``, ``desorption_rate``, and ``capacity``. .. literalinclude:: ../../examples/breakthrough.py - :lines: 37-41 + :lines: 18-24 -Initial Conditions +General Rate Model ~~~~~~~~~~~~~~~~~~ -Next, we specify the initial conditions (concentration of the components in the mobile and stationary phases) for the column. -These concentrations are entered as vectors, where each entry gives the concentration for the corresponding component. -In this example, we start with an empty column. +We now add a second unit operation, the column model. +For the :ref:`general rate model model `, we use the ``GeneralRateModel`` class. +In this class, we set the parameters related to transport and column geometry. .. literalinclude:: ../../examples/breakthrough.py - :lines: 44-45 - -Setting up the Discretization -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + :lines: 28-42 -There are several options for adapting the spatial discretization of the PDE model. -However, the two most important ones are the number of grid cells in the column (axial direction) and the particles, which are also set in this example. -We choose ``20`` axial cells in the column ``ncol`` and ``5`` radial cells in the particle ``npar``. +Note that film, pore, and surface diffusion are all component-specific, that is, they are vectors of length ``n_components``. -.. warning:: These are rather low values to make the examples run faster, since they are only for educational purposes. - In practice, much higher values are expected (say 100-200 axial cells and 16-32 particle cells). - Note that the WENO scheme, which handles the advection, drastically reduces the required amount of cells compared to an upwind scheme. +Initial Conditions +~~~~~~~~~~~~~~~~~~ -Moreover, we have to specify the number of bound states for each component. -Finally, we set some other options for the discretization, which usually do not need to be changed. +Next, we specify the initial conditions (concentration of the components in the mobile and stationary phases) for the column. +These concentrations are entered as vectors, where each entry gives the concentration for the corresponding component. +In this example, we start with an empty column. .. literalinclude:: ../../examples/breakthrough.py - :lines: 48-66 + :lines: 45-47 + -Outlet Model ^^^^^^^^^^^^ The ``OUTLET`` is another pseudo unit operation that serves as sink for the system. @@ -137,131 +89,51 @@ The ``OUTLET`` is another pseudo unit operation that serves as sink for the syst .. note:: In this case, the outlet unit is actually not required. We could use the outlet concentration signal of the column model instead. .. literalinclude:: ../../examples/breakthrough.py - :lines: 69-70 - - -2. Setting up Time Sections and Connections -------------------------------------------- + :lines: 50-52 -Time Sections -^^^^^^^^^^^^^ - -:ref:`Time sections ` are used to specify changes of parameter values during the simulation. -A section typically corresponds to an operating step (load, wash, elute etc.), but can also be used to indicate changes in connectivity, or even discontinuities of :ref:`model parameters `. - -In the ``/input/solver/sections/`` group, ``nsec`` denotes the number of sections. -The start and end times of a section are given in the ``section_times`` vector. -It should always start at ``0.0`` and contains ``nsec + 1`` values, that is, the ``i``\ th section goes from ``section_times[i]`` to ``section_times[i+1]``. - -The ``section_continuity`` indicates whether a transition from one section to the next is continuous in both the inlet and the parameters. -It has ``nsec - 1`` number of values, since there is one transition less than there are sections. -The continuity is used in CADET’s time integrator, which needs to decide whether to restart on entering a new section. -If the transition is continuous, the time integrator can try to step over the transition without restarting, thus saving some computation time (since the restart is costly). -If you are unsure about the continuity, just leave it at ``0``. - -.. literalinclude:: ../../examples/breakthrough.py - :lines: 73-75 - -As mentioned earlier, we now define the ``INLET`` profile using a piecewise cubic polynomial. -On each section :math:`[ t_i, t_{i+1} ]` a cubic polynomial :math:`p_i` is defined: - -.. math:: - - p_i( t ) = d * (t - t_i)^3 + c * (t - t_i)^2 + b * (t - t_i) + a, - -where the coefficients of the polynomial are ``const_coeff`` (a), ``lin_coeff`` (b), ``quad_coeff`` (c), and ``cube_coeff`` (d). -Note that the constant coefficient ``const_coeff`` determines the starting concentration on each section. -The stopping concentration is given by :math:`p_i( t_{i+1} )` or :math:`p_{i+1}( t_{i+1} )` in case of a continuous profile. - -In this example, which has only one section, we define its coefficients by adding the field ``sec_000`` to the inlet unit (``unit_000``). -Since the column should be constantly fed with :math:`1.0 \cdot 10^{-3} mol / m^3`, we set ``const_coeff`` to ``[1.0e-3]`` and all other cofficients to ``[0.0]``. -Note that for more components, a vector of coefficients needs to be specified. - -.. literalinclude:: ../../examples/breakthrough.py - :lines: 78-81 System Connectivity ^^^^^^^^^^^^^^^^^^^ -In order to specify the :ref:`connectivity of the network `, we have to provide a list of connections. -CADET requires that we append all connections to a long vector (i.e., if each connection is a row in a matrix, CADET wants this matrix in row-major storage). -Moreover, we have to specify the section in which the specified connectivity should be applied. - -The elements of a connection are (in order): - - ``[UnitOpID from, UnitOpID to, Component from, Component to, Volumetric flow rate]`` - -Usually, ``Component from`` and ``Component to`` can be set to ``-1``, which will connect all components from the origin and destination unit operations. - -.. note:: Since CADET version 4.1, the flow rates can also be defined with piecewise cubic polynomials. - Also, for the 2D General rate model inlet ports need to be speciefied. - For more information on the parameters, see the :ref:`file format specification `. - -In this case, we connect all components of ``unit_000`` to ``unit_001``, and from ``unit_001`` to ``unit_002``. +The connectivity of unit operations is defined in the ``FlowSheet`` class. +This class provides a directed graph structure that allows for the simple definition of configurations for multiple columns or reactor-separator networks, even when they are cyclic. +We add the previously defined units to the flow sheet and add connections between them. .. literalinclude:: ../../examples/breakthrough.py - :lines: 84-88 + :lines: 55-64 .. note:: Since the flow in the column models is incompressible, the total entering flow rate must equal the total outgoing flow rate. This restriction does not apply to a :ref:`CSTR model `, because it has a variable volume. -3. Setting Up the Simulator and Running the Simulation ------------------------------------------------------- - -Before we can start the simulation, we have to specify some settings for the simulator. - -First, we set some options for the solver and the time integrator. -Usually, these only need to be adapted in special cases. - -.. literalinclude:: ../../examples/breakthrough.py - :lines: 91-104 - -Of these options, the most interesting ones are ``time_integrator.abstol`` and ``time_integrator.reltol``, which control the errors during time integration, and ``nthreads``, which sets the number of CPU cores CADET is allowed to use. -Second, we have to specify which results we want CADET to return. -For this, we have to specify the ``/input/return/`` group. -For more information, see the :ref:`file format specification `. - -.. note::Because ``return`` is a reserved keyword in Python, we cannot use dot-notation but have to use the ‘proper’ dictionary indexing syntax. - -In this example, we want to write the concentration profile of the inlet and outlet of each unit operation. -In addition, we are interested in the concentration in the interstitial volume (bulk volume) of the column. +Process properties +^^^^^^^^^^^^^^^^^^^ +The ``Process`` class is used to define dynamic changes of model parameters or flow sheet connections. +This includes the duration of a simulation (``cycle_time``). +To instantiate a ``Process``, a ``FlowSheet`` needs to be passed as argument, as well as a string to name that process. .. literalinclude:: ../../examples/breakthrough.py - :lines: 106-115 + :lines: 67-70 -Finally, we have to set the time points at which we want to evaluate the solution. -Note that the end time must not exceed the last section time specified in the model. -If the time points are not set explicitly, the time integrator outputs the solution at arbitrary time points between ``0`` and ``section_times[-1]``. -.. literalinclude:: ../../examples/breakthrough.py - :lines: 117-118 +3. Setting Up the Simulator and Running the Simulation +------------------------------------------------------ -The last remaining step is to actually run the simulation. -For this, we have to specify a filename, save the configuration to ``H5``-format and call call the ``model``\ ’s ``run()`` function. -We check if the simulation has completed successfully and load the results. +To simulate a ``Process``, a simulator needs to be configured. +The simulator translates the ``Process`` configuration into the API of the corresponding simulator. .. literalinclude:: ../../examples/breakthrough.py - :lines: 121-131 + :lines: 72-76 4. Plotting the Results ----------------------- -The data is stored in the ``/output/`` group of the ``Cadet`` object. -The structure and format of the data is described in the :ref:`file format specification `. +The data is stored in the ``.solution`` group of the ``SimulationResults`` object. Finally, we plot the concentration signal at the outlet of the column. .. literalinclude:: ../../examples/breakthrough.py - :lines: 134-141 + :lines: 78 .. image:: _images/breakthrough_chromatogram.png - -Exercises ---------- - -- Add a second inlet section from ``10000`` to ``40000`` seconds in which no sample is fed into the column (rectangular pulse). -- Increase the length of the column and the flow rate. -- Increase the desorption coefficient ``MCL_KD``. -- Add a second component. -- Plot the concentration profile of the ``INLET`` unit operation +For further details on the front-end and more examples please refer to the `CADET-Process `_ documentation. diff --git a/chore/developer_guide/_sources/interface/flux_reconstruction.rst.txt b/chore/developer_guide/_sources/interface/flux_reconstruction.rst.txt index 6d861733e..5e56477eb 100644 --- a/chore/developer_guide/_sources/interface/flux_reconstruction.rst.txt +++ b/chore/developer_guide/_sources/interface/flux_reconstruction.rst.txt @@ -11,20 +11,19 @@ Group /input/model/unit_XXX/discretization/weno - WENO Parameters Boundary model type: 0. Lower WENO order (stable) 1. Zero weights (unstable for small :math:`D_{\mathrm{ax}}`) - 2. Zero weights for :math:`p \neq 0` (stable?) - 3. Large ghost points + 2. Zero weights for :math:`p \neq 0` (less stable) - ============= =========================== ============= - **Type:** int **Range:** :math:`\{0, 3\}` **Length:** 1 - ============= =========================== ============= + ============= ============================== ============= + **Type:** int **Range:** :math:`\{0, 1, 2\}` **Length:** 1 + ============= ============================== ============= ``WENO_EPS`` WENO :math:`\varepsilon` - ============= =========================== ============= - **Type:** int **Range:** :math:`\{0, 3\}` **Length:** 1 - ============= =========================== ============= + ================ ================================== ============= + **Type:** double **Range:** :math:`\mathbb{R}^{>0}` **Length:** 1 + ================ ================================== ============= ``WENO_ORDER`` @@ -34,7 +33,7 @@ Group /input/model/unit_XXX/discretization/weno - WENO Parameters 2. WENO 2 (order 3) 3. WENO 3 (order 5) - ============= =========================== ============= - **Type:** int **Range:** :math:`\{1, 3\}` **Length:** 1 - ============= =========================== ============= + ============= ============================== ============= + **Type:** int **Range:** :math:`\{1, 2, 3\}` **Length:** 1 + ============= ============================== ============= diff --git a/chore/developer_guide/_sources/interface/input_group.rst.txt b/chore/developer_guide/_sources/interface/input_group.rst.txt index 5940e0964..9859c0a0d 100644 --- a/chore/developer_guide/_sources/interface/input_group.rst.txt +++ b/chore/developer_guide/_sources/interface/input_group.rst.txt @@ -9,7 +9,7 @@ Input Group system unit_operations/index binding/index - reactions + reaction/index spatial_discretization_methods flux_reconstruction consistent_initialization diff --git a/chore/developer_guide/_sources/interface/reaction/index.rst.txt b/chore/developer_guide/_sources/interface/reaction/index.rst.txt new file mode 100644 index 000000000..5e00dd6d7 --- /dev/null +++ b/chore/developer_guide/_sources/interface/reaction/index.rst.txt @@ -0,0 +1,46 @@ +.. _FFReaction: + +Reaction models +=============== + +.. toctree:: + :maxdepth: 2 + + mass_action_law + michaelis_menten_kinetics + +Externally dependent reaction models +------------------------------------ + +Some reaction models have a variant that can use external sources as specified :ref:`/input/model/external/` (also see Section :ref:`dependence-on-external-function_react`). +For the sake of brevity, only the standard variant of those reaction models is specified below. +In order to obtain the format for the externally dependent variant, first replace the reaction model name ``XXX`` by ``EXT_XXX``. +Each parameter :math:`p` (except for stoichiometric and exponent matrices) depends on a (possibly distinct) external source in a polynomial way: + +.. math:: + + \begin{aligned} + p(T) &= p_{\texttt{TTT}} T^3 + p_{\texttt{TT}} T^2 + p_{\texttt{T}} T + p. + \end{aligned} + +Thus, a parameter ``XXX_YYY`` of the standard reaction model variant is replaced by the four parameters ``EXT_XXX_YYY``, ``EXT_XXX_YYY_T``, ``EXT_XXX_YYY_TT``, and ``EXT_XXX_YYY_TTT``. +Since each parameter can depend on a different external source, the dataset ``EXTFUN`` (not listed in the standard variants below) should contain a vector of 0-based integer indices of the external source of each parameter. +The ordering of the parameters in ``EXTFUN`` is given by the ordering in the standard variant. +However, if only one index is passed in ``EXTFUN``, this external source is used for all parameters. + +Note that parameter sensitivities with respect to column radius, column length, particle core radius, and particle radius may be wrong when using externally dependent reaction models. +This is caused by not taking into account the derivative of the external profile with respect to column position. + + +.. _multiple-particle-types_reactions: + +Multiple particle types +----------------------- + +The group that contains the parameters of a reaction model in unit operation with index ``XXX`` reads ``/input/model/unit_XXX/reaction_particle``. +This is valid for models with a single particle type. +If a model has multiple particle types, it may have a different reaction model in each type. +The parameters are then placed in the group ``/input/model/unit_XXX/reaction_particle_YYY`` instead, where ``YYY`` denotes the index of the particle type. + +Note that, in any case, ``/input/model/unit_XXX/reaction_particle_000`` contains the parameters of the first (and possibly sole) particle type. +This group also takes precedence over a possibly existing ``/input/model/unit_XXX/adsorption_particle`` group. diff --git a/chore/developer_guide/_sources/interface/reactions.rst.txt b/chore/developer_guide/_sources/interface/reaction/mass_action_law.rst.txt similarity index 75% rename from chore/developer_guide/_sources/interface/reactions.rst.txt rename to chore/developer_guide/_sources/interface/reaction/mass_action_law.rst.txt index f874dce2c..26c20b89f 100644 --- a/chore/developer_guide/_sources/interface/reactions.rst.txt +++ b/chore/developer_guide/_sources/interface/reaction/mass_action_law.rst.txt @@ -1,48 +1,9 @@ -.. _FFReaction: +.. _mass_action_law_config: -Reaction models -=============== +Mass Action Law +~~~~~~~~~~~~~~~ -Externally dependent reaction models ------------------------------------- - -Some reaction models have a variant that can use external sources as specified :ref:`/input/model/external/` (also see Section :ref:`dependence-on-external-function_react`). -For the sake of brevity, only the standard variant of those reaction models is specified below. -In order to obtain the format for the externally dependent variant, first replace the reaction model name ``XXX`` by ``EXT_XXX``. -Each parameter :math:`p` (except for stoichiometric and exponent matrices) depends on a (possibly distinct) external source in a polynomial way: - -.. math:: - - \begin{aligned} - p(T) &= p_{\texttt{TTT}} T^3 + p_{\texttt{TT}} T^2 + p_{\texttt{T}} T + p. - \end{aligned} - -Thus, a parameter ``XXX_YYY`` of the standard reaction model variant is replaced by the four parameters ``EXT_XXX_YYY``, ``EXT_XXX_YYY_T``, ``EXT_XXX_YYY_TT``, and ``EXT_XXX_YYY_TTT``. -Since each parameter can depend on a different external source, the dataset ``EXTFUN`` (not listed in the standard variants below) should contain a vector of 0-based integer indices of the external source of each parameter. -The ordering of the parameters in ``EXTFUN`` is given by the ordering in the standard variant. -However, if only one index is passed in ``EXTFUN``, this external source is used for all parameters. - -Note that parameter sensitivities with respect to column radius, column length, particle core radius, and particle radius may be wrong when using externally dependent reaction models. -This is caused by not taking into account the derivative of the external profile with respect to column position. - - -.. _multiple-particle-types_reactions: - -Multiple particle types ------------------------ - -The group that contains the parameters of a reaction model in unit operation with index ``XXX`` reads ``/input/model/unit_XXX/reaction_particle``. -This is valid for models with a single particle type. -If a model has multiple particle types, it may have a different reaction model in each type. -The parameters are then placed in the group ``/input/model/unit_XXX/reaction_particle_YYY`` instead, where ``YYY`` denotes the index of the particle type. - -Note that, in any case, ``/input/model/unit_XXX/reaction_particle_000`` contains the parameters of the first (and possibly sole) particle type. -This group also takes precedence over a possibly existing ``/input/model/unit_XXX/adsorption_particle`` group. - -.. _FFReactionMassActionLaw: - -Group /input/model/unit_XXX/reaction - REACTION_MODEL = MASS_ACTION_LAW ------------------------------------------------------------------------ +**Group /input/model/unit_XXX/reaction - REACTION_MODEL = MASS_ACTION_LAW** ``MAL_KFWD_BULK`` diff --git a/chore/developer_guide/_sources/interface/reaction/michaelis_menten_kinetics.rst.txt b/chore/developer_guide/_sources/interface/reaction/michaelis_menten_kinetics.rst.txt new file mode 100644 index 000000000..76884ea2e --- /dev/null +++ b/chore/developer_guide/_sources/interface/reaction/michaelis_menten_kinetics.rst.txt @@ -0,0 +1,41 @@ +.. _michaelis_menten_kinetics_config: + +Michaelis Menten kinetics +~~~~~~~~~~~~~~~~~~~~~~~~~ + +**Group /input/model/unit_XXX/reaction - REACTION_MODEL = MICHAELIS_MENTEN** + +``MM_STOICHIOMETRY_BULK`` + + Stochiometric matrix :math:`S`. + The substrate component :math:`c_S` is identified by the index of the first negative entry in the stoichiometry of the corresponding reaction. + Input as reaction index major. + + ================ ============================= ======================================================== + **Type:** double **Range:** :math:`\mathbb{R}` **Length:** :math:`\texttt{NREACT} \cdot \texttt{NCOMP}` + ================ ============================= ======================================================== + +``MM_VMAX`` + + Limiting rate :math:`\mu_{\mathrm{max},j}` at saturation. + + ================ ============================= =================================== + **Type:** double **Range:** :math:`\mathbb{R}` **Length:** :math:`\texttt{NREACT}` + ================ ============================= =================================== + +``MM_KMM`` + + Michaelis constant :math:`k_{\mathrm{MM},j}`. + + ================ ============================= =================================== + **Type:** double **Range:** :math:`\mathbb{R}` **Length:** :math:`\texttt{NREACT}` + ================ ============================= =================================== + +``MM_KI`` + + Inhibition constant :math:`k_{\mathrm{I},j,i}` w.r.t component :math:`i` and reaction :math:`j`. If :math:`k_{\mathrm{I},j,i} <= 0`, the component does not inhibit the reaction. + Input as reaction index major. + + ================ ============================= ======================================================== + **Type:** double **Range:** :math:`\mathbb{R}` **Length:** :math:`\texttt{NREACT} \cdot \texttt{NCOMP}` + ================ ============================= ======================================================== \ No newline at end of file diff --git a/chore/developer_guide/_sources/interface/return_data.rst.txt b/chore/developer_guide/_sources/interface/return_data.rst.txt index 6426a3a95..7562ea8ef 100644 --- a/chore/developer_guide/_sources/interface/return_data.rst.txt +++ b/chore/developer_guide/_sources/interface/return_data.rst.txt @@ -16,7 +16,7 @@ Group /input/return ``WRITE_SOLUTION_LAST`` - Write full solution state vector at last time point (optional, defaults to 0) + Write full solution state vector at last time point, including the state derivative vector (optional, defaults to 0) ============= ========================== **Type:** int **Range:** :math:`\{0,1\}` @@ -24,7 +24,7 @@ Group /input/return ``WRITE_SENS_LAST`` - Write full sensitivity state vectors at last time point (optional, defaults to 0) + Write full sensitivity state vectors at last time point, including the state derivative vector (optional, defaults to 0) ============= ========================== **Type:** int **Range:** :math:`\{0,1\}` @@ -292,9 +292,17 @@ Group /input/return/unit_XXX ``WRITE_SOLUTION_LAST_UNIT`` - Write solution state vector of this unit at last time point + Write solution state vector of this unit at last time point, including the state derivative vector (optional, defaults to 0) ============= ========================== **Type:** int **Range:** :math:`\{0,1\}` ============= ========================== +``WRITE_SENS_LAST_UNIT`` + + Write sensitivity state vector of this unit at last time point, including the state derivative vector (optional, defaults to 0) + + ============= ========================== + **Type:** int **Range:** :math:`\{0,1\}` + ============= ========================== + diff --git a/chore/developer_guide/_sources/interface/system.rst.txt b/chore/developer_guide/_sources/interface/system.rst.txt index 035e5e3e5..1b855b12b 100644 --- a/chore/developer_guide/_sources/interface/system.rst.txt +++ b/chore/developer_guide/_sources/interface/system.rst.txt @@ -32,7 +32,7 @@ Group /input/model ``INIT_STATE_SENSY_XXX`` - Number of unit operations in the system + Initial full time derivative state vector of the :math:`\texttt{XXX}` th sensitivity system (optional, can currently not be specified on unit operation level) ================ ================================== **Type:** double **Length:** :math:`\texttt{NDOF}` @@ -40,15 +40,7 @@ Group /input/model ``INIT_STATE_SENSYDOT_XXX`` - Initial full state vector of the :math:`\texttt{XXX}` th sensitivity system (optional, unit operation specific initial data is ignored) - - ================ ================================== - **Type:** double **Length:** :math:`\texttt{NDOF}` - ================ ================================== - -``NUNITS`` - - Initial full time derivative state vector of the :math:`\texttt{XXX}` th sensitivity system (optional, unit operation specific initial data is ignored) + Initial full state vector of the :math:`\texttt{XXX}` th sensitivity system (optional, can currently not be specified on unit operation level) ================ ================================== **Type:** double **Length:** :math:`\texttt{NDOF}` diff --git a/chore/developer_guide/_sources/interface/unit_operations/2d_general_rate_model.rst.txt b/chore/developer_guide/_sources/interface/unit_operations/2d_general_rate_model.rst.txt index 84d2b0c53..ab81c7eb5 100644 --- a/chore/developer_guide/_sources/interface/unit_operations/2d_general_rate_model.rst.txt +++ b/chore/developer_guide/_sources/interface/unit_operations/2d_general_rate_model.rst.txt @@ -179,13 +179,23 @@ For information on model equations, refer to :ref:`2d_general_rate_model_model`. ``COL_RADIUS`` - Column radius + Column radius. This parameter is optional if ``CROSS_SECTION_AREA`` is provided. **Unit:** :math:`\mathrm{m}` - + ================ ====================== ============= **Type:** double **Range:** :math:`> 0` **Length:** 1 ================ ====================== ============= + +``CROSS_SECTION_AREA`` + + Cross section area of the column. This parameter is optional and will be ignored if `COL_RADIUS` is provided. + + **Unit:** :math:`\mathrm{m}^{2}` + + ================ ===================== ============= + **Type:** double **Range:** :math:`>0` **Length:** 1 + ================ ===================== ============= ``COL_POROSITY`` diff --git a/chore/developer_guide/_sources/interface/unit_operations/cstr.rst.txt b/chore/developer_guide/_sources/interface/unit_operations/cstr.rst.txt index 123a86880..88385885b 100644 --- a/chore/developer_guide/_sources/interface/unit_operations/cstr.rst.txt +++ b/chore/developer_guide/_sources/interface/unit_operations/cstr.rst.txt @@ -83,9 +83,9 @@ For information on model equations, refer to :ref:`cstr_model`. **Type:** double **Range:** :math:`\geq 0` **Length:** :math:`\texttt{NCOMP}` ================ ========================= ================================== -``INIT_VOLUME`` +``INIT_LIQUID_VOLUME`` - Initial tank volume + Initial liquid volume **Unit:** :math:`\mathrm{m}^{3}` @@ -113,13 +113,15 @@ For information on model equations, refer to :ref:`cstr_model`. **Type:** double **Range:** :math:`\mathbb{R}` **Length:** :math:`\texttt{NDOF} / 2\texttt{NDOF}` ================ ============================= ==================================================== -``POROSITY`` +``CONST_SOLID_VOLUME`` - Porosity :math:`\varepsilon` (defaults to 1) + Volume of solid phase + + **Unit:** :math:`\mathrm{m}^{3}` (defaults to 0) - ================ ======================== ============= - **Type:** double **Range:** :math:`(0,1]` **Length:** 1 - ================ ======================== ============= + ================ ========================= ============= + **Type:** double **Range:** :math:`\geq 0` **Length:** 1 + ================ ========================= ============= ``FLOWRATE_FILTER`` diff --git a/chore/developer_guide/_sources/modelling/equations.rst.txt b/chore/developer_guide/_sources/modelling/equations.rst.txt new file mode 100644 index 000000000..0cf107e21 --- /dev/null +++ b/chore/developer_guide/_sources/modelling/equations.rst.txt @@ -0,0 +1,18 @@ +.. File for the substitution for the declaration in the equations of unit operations. + +.. -----------------------------------------------------------components ------------------------------------------------------------------------------------------------------------ +.. |component_li| replace:: :math:`c^\ell_i` concentration of component :math:`i` in the liquid phase. +.. |component_sij| replace:: :math:`c^s_{j,i,m_{j,i}}` concentration of component :math:`i` in the solid phase of particle type :math:`j` and particle type :math:`m_{j,i}`. + +.. ----------------------------------------------------------- flow ------------------------------------------------------------------------------------------------------------ +.. |flow_in_out| replace:: :math:`F_{\text{in}}` and :math:`F_{\text{out}}` flow rates of liquid into and out of the tank. + +.. ----------------------------------------------------------- reaction ------------------------------------------------------------------------------------------------------------ +.. |reaction| replace:: :math:`f_{\text{react},i}^l\left( c^\ell \right)` and :math:`f_{\text{react},j,i}^s\left( c^\ell, c_j^s \right)` reaction rates of component :math:`i` in the liquid and solid phase. +.. |reaction_ads| replace:: :math:`f_{\text{ads},j}\left( c^\ell, c^s_j\right)` adsorption rate of component :math:`i` in the solid phase of particle type :math:`j` . +.. -----------------------------------------------------------volume_fac ------------------------------------------------------------------------------------------------------------ +.. |volume_fac_pat| replace:: :math:`d_j` volume fraction of the different solid volume in the tank. + +.. -----------------------------------------------------------volume ------------------------------------------------------------------------------------------------------------ +.. |volume_liquid| replace:: :math:`V^{\ell}` liquid volume in the tank. +.. |volume_solid| replace:: :math:`V^{s}` solid volume in the tank. diff --git a/chore/developer_guide/_sources/modelling/index.rst.txt b/chore/developer_guide/_sources/modelling/index.rst.txt index 5741194d2..283c9f3a9 100644 --- a/chore/developer_guide/_sources/modelling/index.rst.txt +++ b/chore/developer_guide/_sources/modelling/index.rst.txt @@ -8,5 +8,5 @@ This section gives complete information about the supported unit operations, bin .. toctree:: unit_operations/index binding/index - reactions + reaction/index networks diff --git a/chore/developer_guide/_sources/modelling/reaction/index.rst.txt b/chore/developer_guide/_sources/modelling/reaction/index.rst.txt new file mode 100644 index 000000000..172908182 --- /dev/null +++ b/chore/developer_guide/_sources/modelling/reaction/index.rst.txt @@ -0,0 +1,41 @@ +.. _reaction_models: + +Reaction models +=============== + + +Reaction models describe the (net) fluxes :math:`f_{\mathrm{react}}` of a +reaction mechanism. +CADET features one reaction type: + + - :ref:`mass_action_law_model` (most commonly used) + - :ref:`michaelis_menten_kinetics_model` + + +.. _dependence-on-external-function_react: + +Dependence on external function +------------------------------- + +A reaction model may depend on an external function or profile :math:`T\colon \left[ 0, T_{\mathrm{end}}\right] \times [0, L] \to \mathbb{R}`, where :math:`L` denotes the physical length of the unit operation, or :math:`T\colon \left[0, T_{\mathrm{end}}\right] \to \mathbb{R}` if the unit operation model has no axial length. +By using an external profile, it is possible to account for effects that are not directly modeled in CADET (e.g., temperature). +The dependence of each parameter is modeled by a polynomial of third degree. +For example, the forward rate constant :math:`k_{\mathrm{fwd}}` is really given by + +.. math:: + + \begin{aligned} + k_{\mathrm{fwd}}(T) &= k_{\mathrm{fwd},3} T^3 + k_{\mathrm{fwd},2} T^2 + k_{\mathrm{fwd},1} T + k_{\mathrm{fwd},0}. + \end{aligned} + +While :math:`k_{\mathrm{fwd},0}` is set by the original parameter ``XXX_KFWD`` of the file format (``XXX`` being a placeholder for the reaction model), the parameters :math:`k_{\mathrm{fwd},3}`, :math:`k_{\mathrm{fwd},2}`, and :math:`k_{\mathrm{fwd},1}` are given by ``XXX_KFWD_TTT``, ``XXX_KFWD_TT``, and ``XXX_KFWD_T``, respectively. +The identifier of the externally dependent reaction model is constructed from the original identifier by prepending ``EXT_`` (e.g., ``MASS_ACTION_LAW`` is changed into ``EXT_MASS_ACTION_LAW``). +This pattern applies to all parameters and supporting reaction models. +Note that the parameter units have to be adapted to the unit of the external profile by dividing with an appropriate power. + +Each parameter of the externally dependent reaction model can depend on a different external source. +The 0-based indices of the external source for each parameter is given in the dataset ``EXTFUN``. +By assigning only one index to ``EXTFUN``, all parameters use the same source. +The ordering of the parameters in ``EXTFUN`` is given by the ordering in the file format specification. + +For the configuration of external function dependence and more information on model parameters required to define in CADET file format, see section :ref:`FFReaction`. \ No newline at end of file diff --git a/chore/developer_guide/_sources/modelling/reactions.rst.txt b/chore/developer_guide/_sources/modelling/reaction/mass_action_law.rst.txt similarity index 70% rename from chore/developer_guide/_sources/modelling/reactions.rst.txt rename to chore/developer_guide/_sources/modelling/reaction/mass_action_law.rst.txt index 578801021..79b25a400 100644 --- a/chore/developer_guide/_sources/modelling/reactions.rst.txt +++ b/chore/developer_guide/_sources/modelling/reaction/mass_action_law.rst.txt @@ -1,13 +1,4 @@ -.. _reaction_models: - -Reaction models -=============== - - -Reaction models describe the (net) fluxes :math:`f_{\mathrm{react}}` of a -reaction mechanism. The most common mechanism is the mass action law. - -.. _MRMassActionLaw: +.. _mass_action_law_model: Mass action law --------------- @@ -59,7 +50,7 @@ where The forward and backward rates of the liquid phase particle reactions can be modified by a power of every bound state in the solid phase of the particle. The exponents of these powers are given by the matrices :math:`E^{ps}_{\mathrm{fwd}} = (e^{ps}_{\mathrm{fwd},m,j})` and :math:`E^{ps}_{\mathrm{bwd}} = (e^{ps}_{\mathrm{bwd},m,j})`, which are both of size :math:`(\sum_i N_{\mathrm{bnd},i}) \times N_{\mathrm{react}}`. -Whereas the exponent matrices :math:`E^{p}_{\mathrm{fwd}}, E^{p}_{\mathrm{bwd}} \in \mathbb{R}^{N_{\mathrm{comp}} \times N_{\mathrm{react}}}` are initialized based on the stoichiometric matrix :math:`S^{p} \in \mathbb{R}^{N_{\mathrm{comp}} \times N_{\mathrm{react}}}`, see Eq. :eq:`MRMassActionLawExpMatDefault`, the exponent matrices :math:`E^{ps}_{\mathrm{fwd}}, E^{ps}_{\mathrm{bwd}}` of the modifier terms default to :math:`0`. +Whereas the exponent matrices :math:`E^{p}_{\mathrm{fwd}}, E^{p}_{\mathrm{bwd}} \in \mathbb{R}^{N_{\mathrm{comp}} \times N_{\mathrm{react}}}` are initialized based on the stoichiometric matrix :math:`S^{p} \in \mathbb{R}^{N_{\mathrm{comp}} \times N_{\mathrm{react}}}`, see Eq. :eq:`MRMassActionLawExpMatDefault`, the exponent matrices :math:`E^{ps}_{\mathrm{fwd}}, E^{ps}_{\mathrm{bwd}}` of the modifier terms default to :math:`0`. Vice versa, the rates of solid phase reactions can be modified by liquid phase concentrations. The corresponding exponent matrices :math:`E^{sp}_{\mathrm{fwd}} = (e^{sp}_{\mathrm{fwd},\ell,j})` and :math:`E^{sp}_{\mathrm{bwd}} = (e^{sp}_{\mathrm{bwd},\ell,j})` are both of size :math:`N_{\mathrm{comp}} \times N_{\mathrm{react}}`. @@ -79,7 +70,7 @@ where - k^p_{\mathrm{bwd},j} &\left[\prod_{m=0}^{\sum_{i=0}^{N_{\mathrm{comp}}-1} N_{\mathrm{bnd},i}-1} \left(c^s_{m}\right)^{e^{s}_{\mathrm{bwd},m,j}}\right] \left[\prod_{\ell=0}^{N_{\mathrm{comp}}-1} \left(c^p_{\ell}\right)^{e^{sp}_{\mathrm{bwd},\ell,j}}\right]. \end{split} -Whereas the exponent matrices :math:`E^{s}_{\mathrm{fwd}}, E^{s}_{\mathrm{bwd}} \in \mathbb{R}^{(\sum_i N_{\mathrm{bnd},i}) \times N_{\mathrm{react}}}` are initialized based on the stoichiometric matrix :math:`S^{s} \in \mathbb{R}^{(\sum_i N_{\mathrm{bnd},i}) \times N_{\mathrm{react}}}`, see Eq. :eq:`MRMassActionLawExpMatDefault`, the exponent matrices :math:`E^{sp}_{\mathrm{fwd}}, E^{sp}_{\mathrm{bwd}}` of the modifier terms default to :math:`0`. +Whereas the exponent matrices :math:`E^{s}_{\mathrm{fwd}}, E^{s}_{\mathrm{bwd}} \in \mathbb{R}^{(\sum_i N_{\mathrm{bnd},i}) \times N_{\mathrm{react}}}` are initialized based on the stoichiometric matrix :math:`S^{s} \in \mathbb{R}^{(\sum_i N_{\mathrm{bnd},i}) \times N_{\mathrm{react}}}`, see Eq. :eq:`MRMassActionLawExpMatDefault`, the exponent matrices :math:`E^{sp}_{\mathrm{fwd}}, E^{sp}_{\mathrm{bwd}}` of the modifier terms default to :math:`0`. Correlation of forward- and backward rate constants @@ -115,33 +106,3 @@ This can be achieved by a (nonlinear) parameter transform F\left( k_{\mathrm{eq},i}, k_{\mathrm{bwd},i} \right) &= \begin{pmatrix} k_{\mathrm{eq},i} k_{\mathrm{bwd},i} \\ k_{\mathrm{bwd},i} \end{pmatrix} \\ \text{ with Jacobian } J_F\left( k_{\mathrm{eq},i}, k_{\mathrm{bwd},i} \right) &= \begin{pmatrix} k_{\mathrm{bwd},i} & k_{\mathrm{eq},i} \\ 0 & 1 \end{pmatrix}. \end{aligned} - - -.. _dependence-on-external-function_react: - -Dependence on external function -------------------------------- - -A reaction model may depend on an external function or profile :math:`T\colon \left[ 0, T_{\mathrm{end}}\right] \times [0, L] \to \mathbb{R}`, where :math:`L` denotes the physical length of the unit operation, or :math:`T\colon \left[0, T_{\mathrm{end}}\right] \to \mathbb{R}` if the unit operation model has no axial length. -By using an external profile, it is possible to account for effects that are not directly modeled in CADET (e.g., temperature). -The dependence of each parameter is modeled by a polynomial of third degree. -For example, the forward rate constant :math:`k_{\mathrm{fwd}}` is really given by - -.. math:: - - \begin{aligned} - k_{\mathrm{fwd}}(T) &= k_{\mathrm{fwd},3} T^3 + k_{\mathrm{fwd},2} T^2 + k_{\mathrm{fwd},1} T + k_{\mathrm{fwd},0}. - \end{aligned} - -While :math:`k_{\mathrm{fwd},0}` is set by the original parameter ``XXX_KFWD`` of the file format (``XXX`` being a placeholder for the reaction model), the parameters :math:`k_{\mathrm{fwd},3}`, :math:`k_{\mathrm{fwd},2}`, and :math:`k_{\mathrm{fwd},1}` are given by ``XXX_KFWD_TTT``, ``XXX_KFWD_TT``, and ``XXX_KFWD_T``, respectively. -The identifier of the externally dependent reaction model is constructed from the original identifier by prepending ``EXT_`` (e.g., ``MASS_ACTION_LAW`` is changed into ``EXT_MASS_ACTION_LAW``). -This pattern applies to all parameters and supporting reaction models. -Note that the parameter units have to be adapted to the unit of the external profile by dividing with an appropriate power. - -Each parameter of the externally dependent reaction model can depend on a different external source. -The 0-based indices of the external source for each parameter is given in the dataset ``EXTFUN``. -By assigning only one index to ``EXTFUN``, all parameters use the same source. -The ordering of the parameters in ``EXTFUN`` is given by the ordering in the file format specification in Section :ref:`FFReaction`. - -The layout of the matrices in the file format is presented in Table :ref:`FFReactionMassActionLaw`. - diff --git a/chore/developer_guide/_sources/modelling/reaction/michaelis_menten_kinetics.rst.txt b/chore/developer_guide/_sources/modelling/reaction/michaelis_menten_kinetics.rst.txt new file mode 100644 index 000000000..2efe7cc40 --- /dev/null +++ b/chore/developer_guide/_sources/modelling/reaction/michaelis_menten_kinetics.rst.txt @@ -0,0 +1,40 @@ +.. _michaelis_menten_kinetics_model: + +Michaelis Menten kinetics +------------------------- + +Implements liquid phase Michaelis-Menten reaction kinetics of the form + +.. math:: + + \begin{aligned} + f_\text{react} = S \mathbf{\nu}, + \end{aligned} + +where :math:`S` is the stoichiometric matrix and the fluxes are given by + +.. math:: + + \begin{aligned} + \nu_j = \frac{\mu_{\mathrm{max},j} \, c_S}{k_{\mathrm{MM},j} + c_S}, + \end{aligned} + +where + +- :math:`j` is the reaction index, +- :math:`c_S` is the substrate component, +- :math:`\mu_{\mathrm{max},j}`, is the limiting rate approached by the system at saturation, +- :math:`k_{\mathrm{MM},j}` is the Michaelis constant, which is defined as the concentration of substrate at which the reaction rate is half ov :math:`\mu_{\mathrm{max},j}`. + + +In addition, the reaction might be inhibited by other components. +In this case, the flux has the form + +.. math:: + + \begin{aligned} + \nu_j = \frac{\mu_{\mathrm{max},j} \, c_S}{k_{\mathrm{MM},j} + c_S} \prod_i \frac{k_{\mathrm{I},j,i}}{k_{\mathrm{I},j,i} + c_{\mathrm{I},i}}. + \end{aligned} + +Here, :math:`k_{\mathrm{I},j,i}` is the inhibition constant w.r.t component :math:`i` and reaction :math:`j`. +If :math:`k_{\mathrm{I},j,i} <= 0`, component :math:`i` does not inhibit the reaction. diff --git a/chore/developer_guide/_sources/modelling/unit_operations/cstr.rst.txt b/chore/developer_guide/_sources/modelling/unit_operations/cstr.rst.txt index bf9961d97..dc6ab7730 100644 --- a/chore/developer_guide/_sources/modelling/unit_operations/cstr.rst.txt +++ b/chore/developer_guide/_sources/modelling/unit_operations/cstr.rst.txt @@ -3,37 +3,49 @@ Continuous stirred tank reactor model (CSTR) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +.. include:: ../equations.rst + The continuous stirred tank reactor model is a basic building block in unit operation networks and often used to model holdup volume. When combined with a binding model, it can be used to model batch uptake experiments. -Assuming that the fluid inside the tank is well-mixed and that the volume can vary, the governing equations are given by +Assuming that the fluid inside the tank is well-mixed and that the liquid volume :math:`V^{\ell}` can vary, the governing equations are given by .. math:: \begin{aligned} - \frac{\mathrm{d}}{\mathrm{d}t} \left(\left[ c^\ell_i + \frac{1-\varepsilon}{\varepsilon} \sum_j d_j \sum_{m_{j,i}} c^s_{j,i,m_{j,i}} \right] V\right) &= F_{\text{in}} c^\ell_{\text{in},i} - F_{\text{out}} c^\ell_i + V f_{\text{react},i}^l\left( c^\ell \right) \\ - &+ V \frac{1-\varepsilon}{\varepsilon}\sum_j d_j f_{\text{react},j,i}^s\left( c^\ell, c_j^s \right), + \frac{\mathrm{d}}{\mathrm{d}t} (V^{\ell} c^\ell_i) + V^{s} \sum_j d_j \sum_{m_{j,i}}^{N_{\text{bnd},j,i}} \frac{\mathrm{d}}{\mathrm{d}t} (c^s_{j,i,m_{j,i}}) &= F_{\text{in}} c^\ell_{\text{in},i} - F_{\text{out}} c^\ell_i + V^{\ell} f_{\text{react},i}^l\left( c^\ell \right) \\ + &+V^{s}\sum_j d_j f_{\text{react},j,i}^s\left( c^\ell, c_j^s \right) \end{aligned} +where: + +- |component_li| +- |component_sij| +- |volume_liquid| +- |volume_solid| +- |flow_in_out| +- |reaction| +- |volume_fac_pat| -which balances the mass, the binding equation +Depending on whether quasi-stationary or dynamic binding is used the binding behavior of :math:`c_i^{\ell}` and :math:`c^s_j` is described by .. math:: \begin{aligned} - \text{quasi-stationary: }& & 0 &= f_{\text{ads},j}\left( c^\ell, c^s_j\right), \\ - \text{dynamic: }& & \frac{\partial c^s_j}{\partial t} &= f_{\text{ads},j}\left( c^\ell, c^s_j\right) + f_{\text{react},j}^s\left( c^\ell, c_j^s \right), + \text{quasi-stationary: }& & 0 &= f_{\text{ads},j}\left( c_i^\ell, c^s_j\right), \\ + \text{dynamic: }& & \frac{\partial c^s_j}{\partial t} &= f_{\text{ads},j}\left( c_i^\ell, c^s_j\right) + f_{\text{react},j}^s\left( c_i^\ell, c_j^s \right), \end{aligned} -depending on whether quasi-stationary or dynamic binding is used, and the evolution of volume +where :math:`f_{\text{ads},j}` is the adsorption rate in the solid phase of particle type :math:`j`. + +The evolution of volume of the liquid volume .. math:: \begin{aligned} - \frac{\mathrm{d}V}{\mathrm{d}t} &= F_{\text{in}} - F_{\text{out}} - F_{\text{filter}}. + \frac{\mathrm{d}V^{\ell}}{\mathrm{d}t}= F_{\text{in}} - F_{\text{out}} - F_{\text{filter}}. \end{aligned} -The porosity :math:`\varepsilon` denotes the ratio of liquid phase volume to total tank volume. -Thus, setting :math:`\varepsilon = 1`, removing all bound states by setting :math:`N_{\text{bnd},j,i} = 0` for all components :math:`i` and particle types :math:`j`, and applying no binding model results in a simple tank. +Removing all bound states by setting :math:`N_{\text{bnd},j,i} = 0` for all components :math:`i` and particle types :math:`j`, and applying no binding model results in a simple tank. The additional parameter :math:`F_{\text{filter}}`, which denotes the flow rate of pure liquid (without any components) out of the tank, can be used to model a filtering unit. Note that it is the user’s duty to make sure that the volume of the CSTR does not fall below 0. If it does, the simulation may fail to run or may produce unreasonable (e.g., unphysical) results. diff --git a/chore/developer_guide/developer_guide/build_options.html b/chore/developer_guide/developer_guide/build_options.html index b922e60c3..302461d8e 100644 --- a/chore/developer_guide/developer_guide/build_options.html +++ b/chore/developer_guide/developer_guide/build_options.html @@ -47,6 +47,7 @@

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