Glossary of terms relating to modeling and simulation of polymers (IUPAC Recommendations 2026)
Abstract This document gives definitions of terms related to computational and modeling studies of polymeric materials. The terms and methods covered by this document are characterized by different degrees of resolution, such as molecular dynamics and Monte Carlo simulations of both atomistic and coarse-grained polymer models. Most of the terms defined herein apply to particle-based methods, which retain at least some degree of molecular-level information. Thus, continuum-level theories and computational methods are excluded, while electronic structure methods are included to some extent. Modeling of polymerization and other chemical reactions are excluded. The list is restricted to the most commonly encountered terms.
Authors
- Gregory T. Russell (ORCID: https://orcid.org/0000-0002-6773-1428)
- Tamaki Nakano (ORCID: https://orcid.org/0000-0002-7843-4146)
- Guido Raos (ORCID: https://orcid.org/0000-0001-7011-4036)
- Gregory C. Rutledge (ORCID: https://orcid.org/0000-0001-8137-1732)
- Martin J. Field (ORCID: https://orcid.org/0000-0001-8674-7997)
- Kurt Kremer (ORCID: https://orcid.org/0000-0003-1842-9369)
- Murugappan Muthukumar
- Natalie Stingelin
- Stefano V. Meille
Institutions
- Georgia Institute of Technology (US)
- University of Canterbury (NZ)
- Hokkaido University (JP)
- University of Massachusetts Amherst (US)
- Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR)
- CEA Grenoble (FR)
- Max Planck Institute for Polymer Research (DE)
- Massachusetts Institute of Technology (US)
- Université Grenoble Alpes (FR)
- Politecnico di Milano (IT)
Publication Details
- Journal
- Pure and Applied Chemistry
- Published
- 2026-10-13
- DOI
- https://doi.org/10.1515/pac-2023-0705
- Primary Topic
- Advanced Physical and Chemical Molecular Interactions
- Type
- article
- Field-Weighted Citation Impact
- 0.00