1. Cut-off Scale and Complex Formation in Density Functional Theory Computations of Epoxy-Amine Reactivity
- Author
-
Essi Sarlin, Pekka Laurikainen, Tampere University, and Materials Science and Environmental Engineering
- Subjects
Materials science ,General Chemical Engineering ,116 Chemical sciences ,02 engineering and technology ,010402 general chemistry ,01 natural sciences ,Article ,Catalysis ,Computational chemistry ,Non-covalent interactions ,Reactivity (chemistry) ,Reactive system ,QD1-999 ,chemistry.chemical_classification ,Hydrogen bond ,General Chemistry ,Epoxy ,021001 nanoscience & nanotechnology ,0104 chemical sciences ,Chemistry ,chemistry ,visual_art ,visual_art.visual_art_medium ,Amine gas treating ,Density functional theory ,0210 nano-technology - Abstract
Most of the properties of epoxy resins are tied to their degree of cross-linking, making understanding the reactivity of different epoxy systems a crucial aspect of their utilization. Here, epoxy-amine reactivity is studied with density functional theory (DFT) at various cut-off levels to explore the suitability of the method for estimating the reactivity of specific epoxy systems. Although it is common to use minimal structures in DFT to reduce computational cost, the results of this study highlight the important role of hydrogen bonding and other noncovalent interactions in the reactivity. This is a promising result for differentiating the most probable reactive paths for different resin systems. The significance of amine groups as a potential source of catalyzing H-bonds was also explored and, while not quite as effective as a catalyst as a hydroxyl group, a clear catalyzing effect was observed in the transition state energies. Unfortunately, the added complexity of a more representative reactive system also results in increased computational cost, highlighting the need for proper selection of structural cutoffs. publishedVersion
- Published
- 2021