Agent-based Model of Oxidation Reactions of Ferrous Ions

  • A.L. Rivera Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México.; Centro de Ciencias de la Complejidad, Universidad Nacional Autónoma de México. Circuito Exterior S/N, Ciudad Universitaria, Coyoacán, 04510 Ciudad de México, México.
  • S Ramos-Bernal Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México.
  • A Negron-Mendoza Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México.
Keywords: Chemical reactions, radiation, kinetics of reactions, prey-predator model, Fricke-model

Abstract

Molecules in comets are formed through chemical oxidation reactions induced by radiation. Thesereactions can be simulated in laboratory experiments applying gamma radiation to samples at low temperatures. The kinetics of the induced reactions can be modeled by a system of coupled non-linear ordinary differential equations describing the mass balance of all of the species involved. However, finding a traditional solution to this system is difficult because of the large number of reactions involved, the need to solve all of the equations simultaneously, and the strong dependence on the initial conditions due to the non-linear character of the equations. For each species, the mass-balance equation includes all of the reaction rates leading to production (source terms) and to destruction (sink terms). In this sense, each equation is analogous to the prey-predator model, with the sink terms consider to be the “prey” and the source terms as the “predators”. Due to this, we can use an agent-based model to follow the kinetics of the chemical reactions. In this paper, we present a code in Python for an agent-based model of the chemical oxidation of ferrous ions (Fe2+) induced by gamma radiation and in the presence of molecular oxygen. We compare the results that this code produces for molar concentrations of Fe3+over time with those obtained in the laboratory.

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Published
2016-08-08
How to Cite
A.L. Rivera, S Ramos-Bernal, & A Negron-Mendoza. (2016). Agent-based Model of Oxidation Reactions of Ferrous Ions . Journal of Nuclear Physics, Material Sciences, Radiation and Applications, 4(1), 149-157. https://doi.org/10.15415/jnp.2016.41015
Section
Articles