Efficient Deterministic Modeling of Reversible Copolymerizations

The code and data in this repository are meant to reproduce the figures in the following manuscript:

• Callan, D. H., and Bates, C. M. Efficient Deterministic Modeling of Reversile Copolymerizations, Macromolecules, 2025, doi:10.1021/acs.macromol.5c01421

Setup

To run this code, we recommend setting up a fresh python virtual envrionment:

python -m venv .venv
source .venv/bin/activate
pip install -e .

Repository contents

Notebooks

• notebooks/controlled.ipynb reproduces Figures 2-3.
• notebooks/sequence.ipynb reproduces Figures 4-5.
• notebooks/ams_mma.ipynb reproduces Figures 6-7.
• notebooks/timing.ipynb reproduces Figure 8.

Data

• data/controlled contains KMC results for Figure 3.
• data/ams_mma contains digitized experimental conversion and composition data from Palmer, et. al.
• data/timing contains timing conditions and results for controlled and uncontrolled polymerization.

Scripts

• scripts/controlled/ calculates monomer properties and visualizes species, sequence, composition results.
• scripts/ams_mma/ loads experimental data and visualizes results.
• scripts/timing/ sets up, runs, and visualizes results for timing studies.

Relevant Codebases:

The two codebases were also developed in support of this manuscript:

RunKMC

• 🔗 Efficient kinetic Monte Carlo simulator for polymerization

SPaRKS

• 🔗 Software for Polymerization and Reaction Kinetics Simulations