Spectral Methods for Inhomogeneous Radiation Chemistry

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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.