Peer-reviewedCC BY-NC-NDPure and Applied Chemistry
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.
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BibTeX
@article{raos2026glossary,
title = {{Glossary of terms relating to modeling and simulation of polymers (IUPAC Recommendations 2026)}},
author = {Guido Raos and Martin J. Field and Kurt Kremer and Stefano V. Meille and Murugappan Muthukumar and Tamaki Nakano and Gregory T. Russell and Gregory C. Rutledge and Natalie Stingelin},
journal = {Pure and Applied Chemistry},
year = {2026},
month = oct,
doi = {10.1515/pac-2023-0705},
url = {https://hal.science/hal-05835556v1},
note = {CC BY-NC-ND},
}
RIS
TY - JOUR
TI - Glossary of terms relating to modeling and simulation of polymers (IUPAC Recommendations 2026)
AU - Guido Raos
AU - Martin J. Field
AU - Kurt Kremer
AU - Stefano V. Meille
AU - Murugappan Muthukumar
AU - Tamaki Nakano
AU - Gregory T. Russell
AU - Gregory C. Rutledge
AU - Natalie Stingelin
PY - 2026
DA - 2026/10/13
JO - Pure and Applied Chemistry
DO - 10.1515/pac-2023-0705
UR - https://hal.science/hal-05835556v1
AB - 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.
SN - 0033-4545
SN - 1365-3075
ER -