Glossary of terms relating to modeling and simulation of polymers (IUPAC Recommendations 2026)
Year: 2026
Type: article
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.
Source: Pure and Applied Chemistry
Institutions: Politecnico di Milano, Commissariat à l'Énergie Atomique et aux Énergies Alternatives, CEA Grenoble, Université Grenoble Alpes, Max Planck Institute for Polymer Research, University of Massachusetts Amherst, Hokkaido University, University of Canterbury, Massachusetts Institute of Technology, Georgia Institute of Technology
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $2,712
OpenAlex ID: W7221597361