Source Code for 3D Cellular Automata of Polymer Gel Response to Solvent Change

This dataset contains Python source code for three dimensional cellular automata simulations of polymer gel response to solvent change. The code includes the main simulation script, post processing scripts, visualization scripts, and analysis scripts for polymer trajectories, radius of gyration, relaxation behavior, PNG images, and MP4 animations.

The main simulation is performed with 1_simulation.py. Required Python packages are listed in requirements.txt. The repository also includes README.md with installation instructions, example commands, software requirements, output file descriptions, and reproducibility notes.

The source code is released under the MIT License.

The code was tested with Python 3.12.3.

Required Python packages are listed in requirements.txt and can be installed with:

python -m pip install -r requirements.txt

The tested package versions are:

matplotlib==3.10.7
networkx==3.5
numba==0.62.1
numpy==2.3.4
psutil==7.1.3
pyvista==0.46.4
scipy==1.16.3

The main simulation can be started with:

python 1_simulation.py --L 20 --W 30 --Epp -2.0 --Ewp -0.75 --steps 100000 --interval 1000

The scripts can be executed directly from the command line and do not require SLURM.