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

Peter Doyle, David Bartels

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

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.

Original languageEnglish
Article number105734
JournalData in Brief
Volume31
DOIs
StatePublished - Aug 2020
Externally publishedYes

Funding

This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow other to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow other to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

Keywords

  • AECL model
  • Homogeneous aqueous reaction
  • Radiolysis

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