Computational Catalysis: a sustainable UK-South Africa partnership in high performance computing

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This PhD partnering programme will create a collaboration between two academic institutions, Cardiff University in the UK and the University of Limpopo in South Africa, in a scientific area which is of economic importance to both countries. Catalysis is the lynchpin of a large number of industrial processes, which are instrumental in maintaining global wealth and health, as well as playing a key role in developing processes that are both environmentally and economically sustainable. South Africa is heavily dependent on the catalytic industry, particularly for the provision of its energy resources, whereas catalysis is key in the chemicals industry which is still an important player in the UK economy. The project will use computational tools to investigate fundamental properties of the catalytic materials and processes, which determine their efficacy but are not feasible to be probed with experimental techniques. Computation in the materials sciences has been recognised by the USA and EU to help speed up the route from discovery to market and is particularly beneficial when used in synergy with experiment. The use of high performance computing resources in both South Africa and the UK is a major part of this Partnering Programme and a strategic link between the national facilities in South Africa (CHPC) and Wales (HPC Wales) will be one of the long-term outcomes of this project, which will help to make the research partnerships sustainable in the future. In addition, it will help the strategic programmes of both CHPC, whose mission it is to engage with other African countries, and the Welsh Government and Cardiff University in their research capacity building visions for sub-Saharan Africa. With a strategic partnership between CHPC and HPC Wales, universities in other African countries will be able to join and benefit from the expertise and HPC facilities available through a growing Wales-Africa HPC network.