Note: This proposal is for the continuation of the current project: Surface chemistry of aluminum and copper based materials (SNIC 2016/1-474) for which Rolf Sandström is the PI and I am his proxy. In this current proposal I will be the PI and Rolf Sandström will be a project member.
This project is aimed at investigating: the chemistry of aluminum metal towards oxygen and aluminum oxides towards water; the chemistry of copper surfaces and their reactions with water and sulfide and hydrogenation of the copper metal; the structure of grain boundaries in bulk copper; computation of the core level shifts of alumina with different degrees of hydrogenation and hydroxylation and direct iteration of these results with results from XPS measurements done at the MAX IV laboratory, in order to have the computations aiding in the interpretation of the experimentally obtained spectra. In order to have more realistic model systems, these investigations have to make use of large supercells in order to account for defects and other low symmetry structural features of the materials. This investigation will make use of quantum mechanics at the density functional theory (DFT) and wave function levels of theory in order to give mechanistic understanding on the underlying causes for chemical reactivity of these technologically relevant materials towards chemical species that are responsible for their changes in processes such as corrosion, wearing and other structural modifications that lead to poor performance of the materials. The results obtained will be directly employed by other scientists working with experiments that have as goal improving the materials performance and find better synthesis pathways for new materials based on aluminum and copper.
This project also includes the computation of reaction mechanisms in cellulose during its pyrolisis. This study is aimed at understanding which chemical bonds in cellulose are those that first break and form the radical species that initiate the chain reaction leading to the decomposition of the material. In this context, DFT computations are already being performed in the current project (SNIC 2016/1-474) and will continue through 2018. This investigation is a collaboration with a group that is performing experiments on the pyrolisis of cellulose and aims at understanding the decomposition mechanisms involved.
Ab initio molecular dynamics simulations of the fusion of transition metals are being performed in the current project (SNIC 2016/1-474) in a collaboration with the HERO-M consortium. These computations employ molecular dynamics and DFT and aim at obtaining thermodynamic data on the fusion of technologically relevant materials. This activity will continue within this project.