Inverse primitive path analysis
Abstract
The primitive-path analysis (PPA) [R. Everaers et al. Science 303, 823, (2004)] is an algorithm that transforms a model polymer melt into its topologically equivalent mesh by removing excess contour length stored in thermal fluctuations. Here we present an inverse PPA algorithm (iPPA) that gradually reintroduces contour length in a PPA mesh. We validate the method preserves topology by performing 100 cycles of PPA-iPPA transformations on a ring polymer melt. We show how a parametric curve can be used as a synthetic mesh to generate model materials of rings with entanglements forming a regular 2D cubic lattice. This shows how iPPA can be used to generate model polymer materials with well controlled topology. Finally we show how PPA-iPPA can be used to accelerate stress relaxation approximately by an order of magnitude in simulation time. This reduces the computational cost of computational studies of structure-property relations for polymer materials.
- Publication:
-
Computer Physics Communications
- Pub Date:
- July 2024
- DOI:
- 10.1016/j.cpc.2024.109209
- arXiv:
- arXiv:2401.10813
- Bibcode:
- 2024CoPhC.30009209S
- Keywords:
-
- Computational polymer physics;
- Topological analysis methods;
- Generating model polymer materials;
- Condensed Matter - Soft Condensed Matter;
- Condensed Matter - Materials Science
- E-Print:
- Additional code at https://github.com/zqex/iPPA