Progress in Nuclear Material Simulation Research
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".
Deadline for manuscript submissions: 20 November 2025 | Viewed by 53
Special Issue Editor
Interests: computational materials science; first-principles calculations; layered materials (e.g., MXenes); irradiation performance; multiscale modeling
Special Issue Information
Dear Colleagues,
This Special Issue, titled “Progress in Nuclear Material Simulation Research”, aims to explore cutting-edge advancements in computational simulations of nuclear materials. With escalating energy demands and environmental concerns due to traditional energy sources, the development of alternative energy options, including nuclear energy, is critical. Nuclear materials face harsh service environments, posing significant challenges for experimental research, particularly due to safety and regulatory issues related to radioactive substances, as well as limitations in high-purity sample preparation and characterization, exemplified by the difficulties encountered in experimental studies of uranium metal.
Theoretical research offers unique advantages in this field, providing precise insights into atomic structures and reaction kinetics within modified layers, as well as calculating key performance parameters under various temperature and environmental conditions. Additionally, machine learning methods are increasingly applied in materials science, significantly accelerating the discovery of new materials by shortening the research and development cycle and reducing trial-and-error costs.
This Special Issue focuses on computational modeling of irradiation behavior in nuclear fuels, offering insights into structural integrity and performance degradation under extreme conditions. Furthermore, it delves into computational studies on the separation and enrichment of radionuclides, with a focus on utilizing first-principles and molecular dynamics simulations to investigate MXene materials for adsorbing and separating radionuclide ions, thereby providing innovative strategies for nuclear waste management and material recycling. This Special Issue serves as a guide for potential authors, clarifying the background and aims of the research, and invites contributions that address these pressing challenges and opportunities in nuclear material simulation research.
Dr. Yujuan Zhang
Guest Editor
Manuscript Submission Information
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Keywords
- nuclear material simulation
- irradiation behavior modeling
- radionuclide separation
- nuclear waste management
- actinide-based materials
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