Multivariate Curve Resolution–Alternating Least Squares and kinetic modeling applied to near-infrared data from curing reactions of epoxy resins: mechanistic approach and estimation of kinetic rate constants

M. GARRIDO; M. S. LARRECHI; F. X. RIUS

APPLIED SPECTROSCOPY

Society for Applied Spectroscopy

Año: 2006 vol. 60 p. 174 - 181

0003-7028

This study describes the combination of Multivariate Curve Resolution-Alternating Least Squares with a kinetic modelling strategy, based on a kinetic model, for obtaining the kinetic rate constants of a curing reaction of epoxy resins. The reaction between phenyl glycidyl ether and aniline is monitored by near infrared spectroscopy under isothermal conditions for several initial molar ratios of the reagents. The data for all experiments, arranged in a column-wise augmented data matrix, are analyzed using Multivariate Curve Resolution-Alternating Least Squares. The concentration profiles recovered are fitted to a chemical model proposed for the reaction. The selection of the kinetic model is assisted by the information contained in the recovered concentration profiles. The non-linear fitting provides the kinetic rate constants. The optimised rate constants are in agreement with values reported in the literature.