A NEW APPROACH IN KINETIC MODELING USING THERMODYNAMIC FRAMEWORK FOR CHEMICALLY REACTING SYSTEMS AND OXIDATIVE AGEING IN POLYMER COMPOSITES

摘要

A thermodynamic framework for chemically reacting systems is put to use in kinetic modeling of any chemical system with N species undergoing M reactions. A new approach of deriving kinetic models from a Gibbs potential, of multivariate polynomial function, is demonstrated with an example of single reaction system involving three species. Also, the usual first order kinetics is deduced as a special case in the example. The distinct advantages of the new approach lies in obtaining the evolution of concentrations of species, their individual chemical potentials and the specific Gibbs potential and is demonstrated for a single reaction system as an example. Oxidation in polymer composites is studied with a coupled reaction-diffusion model obtained using first order kinetics and is solved for a boundary value problem that predicts the concentration of species over space and time. Concentration of oxidized products is correlated with modulus of aged sample and degradation effects is calculated in case of simple torsion.