Radiation Induced Oxidation Reactions of Ferrous Ions: An Agent-based Model

Abstract

Chemical Fricke dosimeter in the laboratory can be submitted to gamma radiation at low temperatures to study the evolution of oxidation reactions induced by radiation, a key process to understand the formation of complex molecules. Products generated by the interaction of the different elements under radiation can be determined through a mathematical model that considers chemical reactions as coupled nonlinear ordinary differential equations involving the mass balance of all the species in the reaction. In this paper is implemented an alternative way of solving this system of equations, species’ concentrations are calculated through an agent-based model implemented in Python. The model is a modified version of the prey-predator model where each chemical specie involved is considered as an agent that can interact with other specie with known reaction rates leading to production (source terms) and to destruction (sink terms). Here, the radiation is a factor that affects product formation while the bath temperature modifies the reaction speed. This model can reproduce experimental concentrations of products and the consumption of ferrous ions from a laboratory reaction of irradiation of iron salt solutions at 3 different temperatures (dry ice, liquid nitrogen, and room temperature).