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Modeling n‐Butyl Acrylate Polymerization using Complementary Modeling Techniques

Year: 2026

Type: article

Abstract: ABSTRACT The modeling of the radical polymerization of n ‐butyl acrylate (nBA) was investigated by a deterministic approach in Predici and a stochastic model with Monte Carlo (mcPolymer). The same kinetic network and coefficients were used, but chain‐length‐dependent termination, the β‐scission, and the macromonomer formation and incorporation had to be implemented differently. Thereby, the modeling approaches gave consistent results, and the benchmark of the two modeling approaches was successful. Moreover, the strong effect of temperature on polymeric microstructure, such as branching densities and macromonomer formation, was investigated with both models.

Source: Macromolecular Reaction Engineering

DOI: 10.1002/mren.70018

Authors: Marco Drache, Inka Helmer, Sebastian Klepatz, Kristina Maria Zentel

Institutions: Clausthal University of Technology, Technische Universität Darmstadt

Language: English

Topic: Advanced Polymer Synthesis and Characterization

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,020

OpenAlex ID: W7154583142

FWCI:

Cites: 76

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