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Updated: May 20, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Catalytic Effects of Water-Solvated Metal Cations in Epoxy-Amine Curing through Hydrogen Bonds and Metal-Ligand
Dipak Prasad1, Nilanjan Mitra1
1Hopkins Extreme Materials Institute and Department of Mechanical Engineering, Johns Hopkins University, Baltimore, Maryland 21218, United States.
Abstract:
Hydrogen bonds and metal-ligand interactions catalyze the epoxy-amine cross-linking reactions. Through a detailed quantum chemical study, it was demonstrated that water, through hydrogen bond formations, acts as a better catalyst than amines in the epoxy-amine cross-linking reactions. The presence of various solvated metal cations (Na+, Mg2+, and Al3+) results in the formation of metal-ligand interactions with both epoxy and amine moieties. A comprehensive investigation of these interactions has been performed in the study to demonstrate that the presence of these cations in small quantities effectively catalyzes the epoxy-amine reactions. The energetic analysis of different metal-epoxy-amine complexes suggests the inhibitory nature of Al3+ toward the extent of cross-linking.
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