Provisional Recommendations are drafts of IUPAC recommendations on terminology, nomenclature, and symbols, made widely available to allow interested parties to comment before the recommendations are finally revised and published in IUPAC’s journal Pure and Applied Chemistry.
Provisional Recommendations 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.
Keywords: computational chemistry; computer simulation; definition of terms; IUPAC Polymer Division; molecular dynamics; molecular modeling; Monte Carlo; polymer physics; polymer terminology; polymeric materials; statistical mechanics
> Access full text – return comments to the corresponding authors: Guido Raos guido.raos@polimi.it and Valdo Meille valdo.meille@polimi.it
Comments by 31 July 2026