<i>Pothos</i>: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring
In the pursuit of informing experimental techniques with in silico optimizations, we propose a pip deployable Python package, <i>pothos</i>, to easily determine polymer crystallites within molecular dynamic melts and the chain orientation parameters of atomistic and coarse-grained simulations. The package supports the commonly used ⟨<i>P</i><sub>2</sub>⟩, ⟨<i>P</i><sub>4</sub>⟩, and ⟨<i>P</i><sub>6</sub>⟩ order parameters based on the chain chord vector and utilizes a modified DBSCAN algorithm to determine crystalline regions. The results of analysis are written to text and LAMMPS dump files for visualization and analysis.
Authors
- Thomas Barrett (ORCID: https://orcid.org/0000-0001-7083-5407)
- Marilyn L. Minus (ORCID: https://orcid.org/0000-0003-0103-8273)
Institutions
- Northeastern University (US)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2024-12-23
- DOI
- https://doi.org/10.1021/acs.jctc.4c01216
- Primary Topic
- Polymer crystallization and properties
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Air Force Office of Scientific Research
- Army Research Office