Cure kinetics of epoxy/β-cyclodextrin-functionalized Fe3O4 nanocomposites: Experimental analysis, mathematical modeling, and molecular dynamics simulation.

In this work: ( i ) magnetic nanoparticles of Fe 3 O 4 are synthesized via precipitation method, functionalized with β -cyclodextrin hydroxyl-rich precursor, and characterized by FTIR, TEM and magnetic hysteresis loop techniques; ( ii ) epoxy nanocomposites containing bare and β -cyclodextrin-modified Fe 3 O 4 nanoparticles are prepared, and their cure behavior/kinetics has been studied by isoconversional models applied on dynamic DSC data; ( iii ) adhesion energy between cure moieties and surface of β-cyclodextrin is quantified using molecular dynamics simulation. Activation energy of epoxy resin increased from 56 to 62 kJ/mol upon introduction of β -cyclodextrin-modified Fe 3 O 4 to the epoxy, which suggests retarded crosslinking compared to the blank system, while a highly cured network was identified for the resin containing β-cyclodextrin-modified Fe 3 O 4 particles due to additional chemical reaction of hydroxyl functional groups attached to Fe 3 O 4 surface with cure moieties. Molecular dynamics simulation confirmed either quantitatively or qualitatively the strong adhesion between cure moieties and β-cyclodextrin surface. [ABSTRACT FROM AUTHOR]