Modeling Chemical Reaction Front Propagation by Using an Isogeometric Analysis

Abstract

We develop a numerical procedure for solving boundary value problems for elastic solids undergoing chemical transformations. The kinetic equation for the reaction front propagation is based on an expression for the chemical affinity tensor, which allows us to study the influence of stresses and strains on the chemical reaction rate and the normal component of the reaction front velocity. Isogeometric analysis provides a high accuracy when finding the normal to the reaction front, and it is applied with the use of Abaqus to a numerical simulation of the front propagation. In order to test and demonstrate the capabilities of the developed procedure a hollow cylinder undergoing a chemical transformation is considered. First, an axially-symmetric problem is solved and a good agreement between numerical simulations and analytical results is demonstrated. Then a case is considered where the initial front configuration does not have axial symmetry. Reaction front acceleration, retardation, and even reaction blocking due to mechanical stresses are investigated.