The CADET core simulator is a very powerful numerical engine that can simulate a large variety of physico-chemical models. However, the configuration files can be complex and difficult to work with. This is especially true when multiple unit operations are involved. Moreover, the structure of the configuration file can change during process optimization when dynamic switching is involved, making the direct use of CADET tedious without another layer of abstraction.
In this context CADET-Process was developed. The package facilitates modeling processes by providing 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 provides reasonable default values where possible. To simplify the setup of dynamic changes of flow sheet connectivity or other parameters, they are defined on independent time lines. To simulate the process, the entire configuration is converted to a regular CADET configuration file.
This simplifies the setup of CADET simulations and reduces the risk of ill-defined configuration files. Importantly, CADET-Process also facilitates the setup of elaborate switching schemes such as complex gradients, recycling systems, or carousel systems by enabling the definition of dependent events.
The package also includes tools to evaluate cyclic stationarity of processes, to determine optimal fractionation times, and to calculate common performance indicators such as yield, purity, and productivity. Moreover, utility functions for calculating reaction equilibria and buffer capacities, as well as convenient functions for plotting simulation results are provided.
Finally, these processes can be optimized by defining an objective function (with constraints) and using optimization algorithms such as NSGA-3. This can be used to determine any of the physico-chemical model parameters and to improve process performance.
For more information and tutorials, please refer to the documentation. The source code is freely available on GitHub, and a scientific paper was published in MDPI Processes. If CADET-Process is useful for you, please cite the following publication:
@Article{Schmoelder2020,
author = {Schmölder, Johannes and Kaspereit, Malte},
title = {A {{Modular Framework}} for the {{Modelling}} and {{Optimization}} of {{Advanced Chromatographic Processes}}},
doi = {10.3390/pr8010065},
number = {1},
pages = {65},
volume = {8},
journal = {Processes},
year = {2020},
}
Installation
CADET-Process can be installed with the following command:
pip install CADET-Process
To use CADET-Process, make sure, that CADET is also installed. This can for example be done using conda:
conda install -c conda-forge cadet
Free software
CADET-Process is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License version 3.
Note
This software is work in progress and being actively developed. Breaking changes and extensive restructuring may occur in any commit and release. Please report any bugs that you find here. Pull requests on GitHub are also welcome.