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Application of Machine Learning to Predict the Chemical Reactions at Solid-Water Interfaces
p.409
The sorption/adsorption behavior of radionuclides, usually occurring at the solid-water interface, is considered to be one of the primary reactions that can hinder the migration of radiotoxic elements contained in the spent nuclear fuel. In general, various physicochemical properties such as surface area, cation exchange capacity, type of radionuclides, solid-to-liquid ratio, aqueous concentration, etc. are known to provide a significant influence on the sorption/adsorption characteristics of target radionuclides onto the mineral surfaces. Therefore, the distribution coefficient, Kd, inherently shows a conditiondependent behavior according to those highly complicated chemical reactions at the solid-water interfaces. Even though a comprehensive understanding of the sorption behavior of radionuclides is significantly required for reliable safety assessment modeling, the number of the chemical thermodynamic model that can precisely predict the sorption/adsorption behavior of radionuclides is very limited. The machine-learning based approaches such as random forest, artificial neural networks, etc. provide an alternative way to understand and estimate complicated chemical reactions under arbitrarily given conditions. In this respect, the objective of this study is to predict the sorption characteristics of various radionuclides onto major bentonite minerals, as backfill materials for the HLW repository, in terms of the distribution coefficient by using a machine-learning based computational approach. As a background dataset, the sorption database previously established by the JAEA was employed for random forest machine learning calculation. Moreover, the hyperparameters such as the number of decision trees, the number of variables to divide each node, and random seed numbers were controlled to assess the coefficient of determination, R2, and the final calculation result. The result obtained in this study indicates that the distribution coefficients of various radionuclides onto bentonite minerals can be reliably predicted by using the machine learning model and sorption database.
