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

• 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 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 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Polymerkemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Polymer Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

bead-spring polymers

polymer networks

computational chemistry

molecular dynamics

Python

C+

LAMMPS

Force Balance

Miller-Macosko theory

DPD simulation

entanglements

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)