Python script for homogeneous aqueous chemical reaction analysis and associated data related to radiolysis simulations

• Main Authors: Peter Doyle, David Bartels
• Format: Article
• Language: English
• Published: Elsevier 2020-08-01
• Series: Data in Brief
• Subjects: Radiolysis; Homogeneous aqueous reaction; AECL model
• Online Access: http://www.sciencedirect.com/science/article/pii/S2352340920306284

A script was developed to perform homogenous radiolysis calculations. It was used specifically to calculate radiolysis products under various neutron and gamma flux environments [1]. The routine may be used to calculate a single radiolysis condition, multiple independent conditions, or multiple conditions computed in series (the final concentration set of run i is the initial concentration of run i+1). While designed for radiolysis of water, the routine is easily adapted to a variety of aqueous reaction systems and may even be altered with minimal effort for more general homogenous chemical analysis. In the present article, the Python routine is explained along with various outputs and inputs. It and the relevant input and output text files are included as supplementary materials. They are the raw data used for calculation of figures in the associated journal article.