COMPREHENSIVE INVESTIGATION OF SELECTED METAL OXIDES WITH APPLICATION FOR CLEAN ENERGY

对选定的金属氧化物及其在清洁能源中的应用进行全面研究

基本信息

  • 批准号:
    RGPIN-2014-04274
  • 负责人:
  • 金额:
    $ 1.38万
  • 依托单位:
  • 依托单位国家:
    加拿大
  • 项目类别:
    Discovery Grants Program - Individual
  • 财政年份:
    2018
  • 资助国家:
    加拿大
  • 起止时间:
    2018-01-01 至 2019-12-31
  • 项目状态:
    已结题

项目摘要

This proposal concerns the application of multi-scale modeling at both nuclear and atomistic levels. This work is unique because it combines nuclear simulations with materials modeling. Although the techniques to be used are well established, they have never been coupled together as proposed here. This work will apply state of the art, first principles (predictive) and improved modeling to investigate structural, optical, mechanical, and thermo-physical properties of novel and nuclear materials. The overall objective of this research is to develop a fundamental understanding of the properties of novel and nuclear materials. The short-term objectives over the next three years focus on (1) use of combined simulation of the radiation sources and atomistic molecular dynamics modeling of nuclear materials to achieve a better, fundamental understanding of the effects of radiation; (2) use of ab initio, predictive, and semiempirical methods to study the effect of radiation induced defects on the properties of materials on a large scale; (3) determining structural, mechanical, and thermo-physical properties for various nuclear fuels from simulations; (4) investigating optical and electronic properties of actinide oxides (with emphasis on U3O8); and (5) preparing interactive code for a reactor safety course.**The semiconductive properties of uranium oxides are of interest since these oxides have dielectric constants much higher (e ~ 20) than SiO2 (3.5). Depleted uranium oxides can be recovered from nuclear waste and have potential application in solar cells and electronics. They are also a by-product of the production of enriched uranium. U3O8 is the most stable uranium oxide but there are no experimental data available about optical band gap. We have the required expertise to investigate the electronic structure and the band gap of U3O8, both experimentally (at Canadian Light Source) and theoretically. Cameco Inc. in Saskatoon can provide us with samples of depleted U3O8 that can be safely examined. Once the band gap has been determined both the optical and mechanical properties will be accurately determined from first principles calculations. They will be used to evaluate the potential application of U3O8 in solar panels. It will lay the groundwork for new applications for uranium oxides in the province of Saskatchewan beyond the current export of uranium ore. Accurate data on the mechanical and structural properties of U3O8 would allow the prediction of stresses when urania volume increases due to oxidation during an accident in a reactor or waste storage compartment.**We have studied various nuclear fuels theoretically, especially inherently safe thoria with high thermal conductivity that prevents fuel melting by more efficient heat dissipation. However the experimental data for thermal conductivity of fuel show big differences and implications of burn-up-induced degradation is not well known. Monte Carlo code will be used to simulate the atoms displacements in fuels in operating fuel rods and a physical burnup will be evaluated. The parameters in classical molecular dynamics code will be tuned up using the first principles calculations and it will be used to evaluate the degradation of the thermal conductivity by the physical burnup. The comparison between urania and thoria fuel behaviours will be investigated.**The developed thermal conductivity correlations for pure fuel and with inclusion of defects will be used in the new interactive software for multidisciplinary investigation of nuclear reactor safety and investigation of fuel melting in an accident similar to Fukushima. It is critical for the design of safer reactors to have access to new methods of simulating the properties of uranium oxides and new safer fuels (thoria, UC).
这一建议涉及多尺度模型在核和原子水平上的应用。这项工作是独一无二的,因为它结合了核模拟和材料建模。虽然要使用的技术已经很成熟,但它们从来没有像这里所建议的那样结合在一起。这项工作将应用最先进的技术、第一原理(预测)和改进的模型来研究新型材料和核材料的结构、光学、机械和热物理特性。这项研究的总体目标是发展对新材料和核材料性质的基本理解。未来三年的短期目标集中在:(1)利用辐射源的联合模拟和核材料的原子分子动力学建模,以更好地了解辐射的影响;(2)采用从头算、预测和半经验方法大规模研究辐射缺陷对材料性能的影响;(3)通过模拟确定各种核燃料的结构、力学和热物理性质;(4)研究锕系氧化物的光学和电子性质(重点是U3O8);(5)为反应堆安全课程编写交互式代码。**铀氧化物的半导体性质是有趣的,因为这些氧化物的介电常数(e ~ 20)比SiO2(3.5)高得多。贫铀氧化物可以从核废料中回收,在太阳能电池和电子产品中有潜在的应用。它们也是生产浓缩铀的副产品。U3O8是最稳定的氧化铀,但没有关于光学带隙的实验数据。我们有必要的专业知识来研究U3O8的电子结构和带隙,实验(在加拿大光源)和理论。萨斯卡通的Cameco公司可以为我们提供耗尽的U3O8样品,可以安全地检查。一旦确定了带隙,光学和机械性能就可以通过第一性原理计算准确地确定。它们将用于评估U3O8在太阳能电池板中的潜在应用。它将为萨斯喀彻温省铀氧化物的新应用奠定基础,而不仅仅是目前的铀矿石出口。U3O8的机械和结构特性的准确数据将允许预测在反应堆或废物储存室发生事故时由于氧化而导致铀体积增加时的应力。**我们从理论上研究了各种核燃料,特别是具有高导热性的固有安全钍,通过更有效的散热来防止燃料熔化。然而,燃料的热导率的实验数据显示出很大的差异,并且燃烧引起的降解的含义尚不清楚。蒙特卡罗代码将用于模拟运行燃料棒中燃料中的原子位移,并对物理燃耗进行评估。经典分子动力学代码中的参数将使用第一性原理计算进行调整,并将用于评估物理燃耗对热导率的降低。将研究铀和钍燃料行为的比较。**所开发的纯燃料和包含缺陷的导热系数相关性将用于新的交互式软件,用于核反应堆安全的多学科调查和类似福岛事故中燃料熔化的调查。获得模拟铀氧化物性质的新方法和新的更安全的燃料,对于设计更安全的反应堆至关重要(thoria, UC)。

项目成果

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Szpunar, Barbara其他文献

Szpunar, Barbara的其他文献

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{{ truncateString('Szpunar, Barbara', 18)}}的其他基金

COMPREHENSIVE INVESTIGATION OF SELECTED ENHANCED ACCIDENT TOLERANT NUCLEAR FUELS
对选定的增强型耐事故核燃料的全面调查
  • 批准号:
    RGPIN-2020-04864
  • 财政年份:
    2022
  • 资助金额:
    $ 1.38万
  • 项目类别:
    Discovery Grants Program - Individual
COMPREHENSIVE INVESTIGATION OF SELECTED ENHANCED ACCIDENT TOLERANT NUCLEAR FUELS
对选定的增强型耐事故核燃料的全面调查
  • 批准号:
    RGPIN-2020-04864
  • 财政年份:
    2021
  • 资助金额:
    $ 1.38万
  • 项目类别:
    Discovery Grants Program - Individual
COMPREHENSIVE INVESTIGATION OF SELECTED ENHANCED ACCIDENT TOLERANT NUCLEAR FUELS
对选定的增强型耐事故核燃料的全面调查
  • 批准号:
    RGPIN-2020-04864
  • 财政年份:
    2020
  • 资助金额:
    $ 1.38万
  • 项目类别:
    Discovery Grants Program - Individual
COMPREHENSIVE INVESTIGATION OF SELECTED METAL OXIDES WITH APPLICATION FOR CLEAN ENERGY
对选定的金属氧化物及其在清洁能源中的应用进行全面研究
  • 批准号:
    RGPIN-2014-04274
  • 财政年份:
    2017
  • 资助金额:
    $ 1.38万
  • 项目类别:
    Discovery Grants Program - Individual
COMPREHENSIVE INVESTIGATION OF SELECTED METAL OXIDES WITH APPLICATION FOR CLEAN ENERGY
对选定的金属氧化物及其在清洁能源中的应用进行全面研究
  • 批准号:
    RGPIN-2014-04274
  • 财政年份:
    2016
  • 资助金额:
    $ 1.38万
  • 项目类别:
    Discovery Grants Program - Individual
COMPREHENSIVE INVESTIGATION OF SELECTED METAL OXIDES WITH APPLICATION FOR CLEAN ENERGY
对选定的金属氧化物及其在清洁能源中的应用进行全面研究
  • 批准号:
    RGPIN-2014-04274
  • 财政年份:
    2015
  • 资助金额:
    $ 1.38万
  • 项目类别:
    Discovery Grants Program - Individual
COMPREHENSIVE INVESTIGATION OF SELECTED METAL OXIDES WITH APPLICATION FOR CLEAN ENERGY
对选定的金属氧化物及其在清洁能源中的应用进行全面研究
  • 批准号:
    RGPIN-2014-04274
  • 财政年份:
    2014
  • 资助金额:
    $ 1.38万
  • 项目类别:
    Discovery Grants Program - Individual

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