Construction of a Plasma Chemistry Reaction Network for U-Si-Air Plasmas Using Novel U-Si Cross Sections

A main problem in the creating nuclear debris formation models is the lack of fundamental data describing atom-atom and atom-cluster interactions, such as interatomic potentials, differential scattering cross-sections and total cross-sections. Calculation of the classical scattering cross section with analytical calculations are practical only for the simplest cases, and experiments measuring cross-sections are seldom performed for large molecules or clusters due to their complexity of interpretation. In this work, a new software tool is presented for the solution of the semi-classical scattering problem, and then cross-sections and rate coefficients are used in a model of a U-Si-O-H-N plasma chemistry reaction network. Relevant attractive-repulsive potentials such as Tersoff potentials and Quantum Mechanical potentials and their resulting rate coefficients will be discussed. The U-Si-O-H-N model extends the work of Finko et al [1], which covered a U-O-H-N model, we include U-Si interactions with rate coefficients generated from our code and Si-O-H-N interactions. This model improves the connection between fundamental data and experimental data describing atom-atom and atom-cluster interactions. (Funds HDTRA-1-20-2-0001) [1] doi.org/10.1038/s41598-023-35355-6