This program tool allows polymer chemists easily to simulate the results of controlled polymerizations given all required reaction parameters (monomer amounts, monomer reactivity ratio, average polydispersity, ect.). The simulations use the Mayo-Lewis equation along Monte Carlo methods to predict polymer chain growth. The tool allows for rapid pre-experimental screening of reaction conditions along with critical post-synthesis analysis of the chain structure. Please refer to the manuscript published in Macro Letters for more details on theory, implementation, and applications.
The program can be accessed in several ways.
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Download and save the .exe/ .app file in the most current release
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Run the program as an executable by double clicking (certification is on its way)
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Note that the web app does not have the full capability of the executable program
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Download and install Python 3.5+
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(Optional but recommend) Set up a python virtual environment using
virtualenv -
Clone the project into your local repository:
git clone https://github.com/vince-wu/CompositionalDrift.git
- Navigate into the CompositionalDrift directory and install all dependencies:
pip install -r requirements.txt
- Run the program:
python polymerApp.py
- Python
- Javascript
The code for this application is open source and available to everyone. Feel free to clone or fork the repository if you want to alter or add onto the codebase. You can refer to the wiki for an overview of the code.
Please report any bugs to vincent.wu@berkeley.edu
For the versions available, see the tags on this repository.
- Vincent Wu
This project is licensed under the MIT License - see the LICENSE.txt file for details
- Anton A. A. Smith, PhD