Spectral Methods for Inhomogeneous Radiation Chemistry

非均匀辐射化学的光谱方法

• 批准号: 2481297
• 金额: --
• 依托单位: University of Manchester
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2020
• 资助国家: 英国
• 起止时间: 2020 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2481297
• 关键词: Spectral; Methods; Inhomogeneous; Radiation; Chemistry

The main objective is to develop a computational framework to model chemical reaction processes that occur in an irradiated medium. Key questions in the application space are: how does the thickness of a thin water film on a radioactive material affect the production of chemicals such as hydrogen gas and hydrogen peroxide? What other factors affect the production of such chemicals, and what is the character of this dependence? How important are reactions involving charged particles in these scenarios? How important is the surface structure of a radioactive material (e.g. porous or smooth) for the rate of chemical reactions? Key questions in the mathematical space are: what are the approximation and stability properties of computational methods which simulate the diffusive part of the system exactly, mixed with approximation methods for the reaction part?The student will develop novel computational methods which simulate the diffusive processes exactly and combine that with approximate methods simulating the reaction processes. One outcome will some software which could be developed further for more general applications in radiation chemistry. The student will perform a mathematical analysis of the methods developed to ensure that they will give accurate results. The student will compare predictions made in the simulations to outcomes of experiments conducted at the Dalton Cumbria Facility (not conducted by the student) in a feedback loop of experimental data and simulation data.The project involves developing novel computational methods and novel mathematical analysis of these methods, applying them to the area of radiation chemistry and engaging in a feedback loop with real experimental data.

主要目标是开发一个计算框架来模拟在辐照介质中发生的化学反应过程。应用领域的关键问题是：放射性物质上的薄水膜的厚度如何影响氢气和过氧化氢等化学物质的产生？还有什么其他因素影响这些化学品的生产？这种依赖性的特点是什么？在这些情况下，涉及带电粒子的反应有多重要？放射性物质的表面结构（如多孔或光滑）对化学反应的速率有多重要？数学领域的关键问题是：精确模拟系统扩散部分的计算方法与反应部分的近似方法混合在一起，其近似性和稳定性是什么？学生将开发新的计算方法，准确地模拟扩散过程，并将其与模拟反应过程的近似方法相结合。一个结果是一些软件可以进一步开发，用于辐射化学的更广泛应用。学生将对所开发的方法进行数学分析，以确保它们能给出准确的结果。学生将在实验数据和模拟数据的反馈循环中，将模拟中的预测结果与道尔顿坎布里亚设施（不是由学生进行的）进行的实验结果进行比较。该项目涉及开发新的计算方法和这些方法的新的数学分析，将它们应用于辐射化学领域，并与真实的实验数据进行反馈循环。