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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster Session I
CPP 15.73: Poster
Montag, 17. März 2025, 19:00–21:00, P4
Isoconversional effect in epoxy polymerization process — •Sampanna Pahi1, Christian Wick1,2, and Ana Sunčana Smith1,2,3 — 1PULS Group, Institute for Theoretical Physics , FAU Erlangen-Nürnberg, Germany — 2Group of Computational Life Sciences, Division of Physical Chemistry, Ruder Bošković Institute, Zagreb, Croatia — 3Competence Unit for Scientific Computing (CSC), FAU, 91058 Erlangen, Germany
Isoconversional methods are essential for understanding the kinetics and predicting thermodynamic data in epoxy polymerization. While these methods have been experimentally validated, their computational modeling remains underexplored. In this study, we use molecular dynamics (MD) simulations and Quantum Mechanics/Molecular Mechanics (QM/MM) transition state (TS) analyses to investigate mechanisms and energetic barriers in epoxy thermoset curing, focusing on isoconversional effects. We generated post-a-priori QMMM reactive sites with hydrogen-bonded systems to examine the influence of hydrogen bonding on the curing process. Initial results without hydrogen bonds showed higher activation energies than experimental values, with some outliers showing lower energies. Adding hydrogen bonds, especially hydroxyl (OH) bonds, reduced activation energies and explained these discrepancies. Radial distribution function (RDF) analyses showed OH bond formation is more likely than amine (NH) bonds, highlighting hydrogen bonding*s critical role in isoconversional effects during epoxy curing.
Keywords: Hydrogen Bonding; QMMM; Kinetics; Soft Matter