Work

Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring

Year: 2024

Type: software-paper

Abstract: High Resolution Image Download MS PowerPoint Slide In the pursuit of informing experimental techniques with in silico optimizations, we propose a pip deployable Python package, pothos, 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 ⟨ P 2 ⟩, ⟨ P 4 ⟩, and ⟨ P 6 ⟩ 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.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.4c01216

Authors: Thomas J. Barrett, Marilyn L. Minus

Institution: Northeastern University

Language: English

Topic: Polymer crystallization and properties

Subfield: Polymers and Plastics

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: Air Force Office of Scientific Research, Army Research Office