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

Area of Science:

• Radiochemistry
• Computational Chemistry
• Nuclear Engineering

Background:

• Homogenous radiolysis is crucial for understanding chemical reactions under radiation.
• Accurate calculations are needed to predict radiolysis products in various environments.
• Existing methods may lack flexibility for diverse aqueous systems.

Purpose of the Study:

• To develop and present a Python script for homogenous radiolysis calculations.
• To demonstrate the script's capability in simulating radiolysis under neutron and gamma flux.
• To provide a flexible tool adaptable for various aqueous reaction systems.

Main Methods:

• Development of a Python script for homogenous radiolysis calculations.
• Simulation of radiolysis product formation under varied neutron and gamma flux.
• Adaptation of the script for single, multiple independent, and sequential radiolysis conditions.

Main Results:

• The script successfully performs homogenous radiolysis calculations.
• It accurately predicts radiolysis products in different radiation flux scenarios.
• The routine is adaptable to various aqueous systems and general chemical analysis.

Conclusions:

• The developed Python script offers a robust and adaptable solution for homogenous radiolysis calculations.
• It serves as a valuable tool for researchers in radiochemistry and nuclear engineering.
• The script and its data are provided as supplementary material for broader use.