Can I read Machine Learning Molecular Dynamics Simulations Toward Exploration of High-temperature Properties of Nuclear Fuel Materials: Case Study of Thorium Dioxide on EtoBox?

Machine Learning Molecular Dynamics Simulations Toward Exploration of High-temperature Properties of Nuclear Fuel Materials: Case Study of Thorium Dioxide by Keita Kobayashi; Masahiko Okumura; Hiroki Nakamura; Mitsuhiro Itakura; Masahiko Machida; Michael W. D. Cooper is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

What is Machine Learning Molecular Dynamics Simulations Toward Exploration of High-temperature Properties of Nuclear Fuel Materials: Case Study of Thorium Dioxide about?

Predicting materials properties of nuclear fuel compounds is a challenging task in materials science. Their thermodynamical behaviors around and above the operational temperature are essential for the design of nuclear reactors. However, they are not easy to measure, because the target temperature range is too high to perform various standard experiments safely and accurately. Moreover, theoretical methods such as first-principles calculations also suffer from the computational limitations in calculating thermodynamical properties due to their high calculation-costs and complicated electronic structures stemming from __f__-orbital occupations of valence electrons in actinide elements. Here, we demonstrate, for the first time, machine-learning molecular-dynamics to theoretically explore high-temperature thermodynamical properties of a nuclear fuel material, thorium dioxide. The target compound satisfies first-principles calculation accuracy because __f__-electron occupation coincidentally diminishes and the scheme meets sampling sufficiency because it works at the computational cost of classical molecular-dynamics levels. We prepare a set of training data using first-principles mole

Who reads Machine Learning Molecular Dynamics Simulations Toward Exploration of High-temperature Properties of Nuclear Fuel Materials: Case Study of Thorium Dioxide?

Author

Keita Kobayashi; Masahiko Okumura; Hiroki Nakamura; Mitsuhiro Itakura; Masahiko Machida; Michael W. D. Cooper

Publisher

Springer Science and Business Media LLC

Published

2022

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)