pylimer-tools: A Python Package for Generating and Analyzing Bead-Spring Polymer Networks

TL;DR

pylimer-tools is a Python package that facilitates the generation, analysis, and simulation of bead-spring polymer networks, enabling detailed structural and mechanical property studies with integrated theoretical models.

Contribution

It introduces a comprehensive Python toolkit combining network generation, analysis, and simulation of polymer networks with advanced features and theoretical frameworks.

Findings

Supports network generation via Monte Carlo methods

Provides analysis of network structure and mechanical properties

Includes a DPD simulator with slip-spring entanglement modeling

Abstract

The Python package pylimer-tools is a comprehensive toolkit for computational studies of polymer networks, particularly bead-spring networks. The package provides functionality to generate polymer networks using Monte Carlo (MC) procedures and analyze their structural and mechanical properties. Key features include detection of loops, reduction of the network to its ground state energy both with and without entanglements by the Force Balance procedure, and thereafter computing the soluble and dangling fractions of network strands, as well as the equilibrium shear modulus. The toolkit supports analysis of structures generated both internally and by external simulation software such as LAMMPS. The package implements theoretical frameworks including Miller-Macosko theory and provides a dissipative particle dynamics (DPD) simulator with slip-spring entanglement modeling. Built with C++ for performance and exposed through Python bindings, pylimer-tools addresses the need for specialized tools in computational polymer science.