Work

Cyclization in random graph modeling of acrylate copolymerization

Year: 2025

Type: article

Abstract: -butyl acrylate (NBA), 1,6-hexanediol diacrylate (HDDA), and trimethylolpropane triacrylate (TMPTA). This approach emphasizes the network of monomer units in the polymer rather than representing individual molecules in atomistic detail. In our models, cycles are represented as special types of vertices, depending on their size. The model demonstrates the impact of cycles, such as a delay in the gel point, which varies with cycle size. The number and size of cycles predicted by the coarse-grained models agree well with MD simulations, but they still fail to capture certain structural features, such as overlapping cycles. Typically, in the gel regime, RG and MC models predict structures with many connected cycles essentially in a tree-like pattern.

Source: Soft Matter

DOI: 10.1039/d5sm01127b

Authors: Tamika van 't Hoff, Teun Schilperoort, Ivan V. Kryven, Piet D. Iedema

Institutions: University of Amsterdam, Utrecht University

Language: English

Topic: Theoretical and Computational Physics

Subfield: Condensed Matter Physics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funder: Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Award: G2599612933