Source Code for 3D Cellular Automata of Polymer Structural Response to Solvent Quality

This dataset contains the Python source code used for three-dimensional cellular automata simulations of polymer structural response to solvent quality. The repository includes simulation scripts, post-processing and visualization tools, automated tests, analysis scripts, and workflows for reproducing the reported figures and simulation datasets.

The model describes polymer segments and solvent on a three-dimensional cubic lattice using local polymer-solvent exchange moves, fixed chain connectivity, excluded volume, bond-crossing rejection, nearest-neighbor interactions, and Metropolis-type acceptance. Poor-, theta-like-, and good-solvent conditions are controlled through the polymer-solvent interaction energy.

The repository includes README documentation, software dependencies, reproducibility instructions, random seeds, source-code checksums, and scripts for reproducing the complete simulation-to-figure workflow.

The source code is released under the MIT License.

The complete simulation and analysis workflow is provided with the repository.

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

python -m pip install -r requirements.txt

The repository is organized into separate folders for the shared simulation engine and utilities (common), quantitative analysis and figure generation (analysis), and the different polymer systems investigated in the study: linear_chain, cylinder, cylinder_PBC, random_many_linear_chains, and random_many_linear_chains_PBC.

Each system folder contains the corresponding simulation scripts and the calculated trajectory data used for the results reported in the associated 2026 study, "3D Cellular Automata of Polymer Structural Response to Solvent Quality", Macromolecular Theory and Simulations.

Step-by-step instructions for running test simulations, reproducing the full simulation datasets, and regenerating all analysis results and figures are provided in README.txt.

The workflow can be executed directly from the command line.