Spectral Methods for Inhomogeneous Radiation Chemistry

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厚度如何影响氢气和过氧化氢等化学品的生产？还有哪些因素影响这类化学品的生产？这种依赖的性质是什么？在这些场景中，涉及带电粒子的反应有多重要？放射性物质的表面结构(如多孔性或光滑性)对化学反应的速度有多重要？数学空间中的关键问题是：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后的近似和稳定性是什么？学生将开发精确模拟扩散过程的新的计算方法，并将其与模拟反应过程的近似方法相结合。其中一个成果将是一些可以进一步开发的软件，用于辐射化学中更广泛的应用。学生将对开发的方法进行数学分析，以确保它们将给出准确的结果。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对这些方法进行新的数学分析，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。

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.