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

这一博士合作计划将在两个学术机构--英国的卡迪夫大学和南非的林波波大学--之间建立合作，在对两国都具有重要经济意义的科学领域开展合作。催化是大量工业过程的关键，这些过程有助于维持全球财富和健康，并在开发环境和经济上可持续的过程中发挥关键作用。南非严重依赖催化工业，特别是在提供能源资源方面，而催化是化学工业的关键，而化学工业仍是英国经济的重要参与者。该项目将使用计算工具来研究催化材料和过程的基本性质，这些性质决定了它们的效率，但不可行，无法用实验技术来探索。材料科学中的计算已经得到美国和欧盟的认可，有助于加快从发现到市场的路线，当与实验协同使用时，尤其有益。利用南非和英国的高性能计算资源是这一合作计划的重要组成部分，南非(CHPC)和威尔士(HPC Wales)的国家设施之间的战略联系将是该项目的长期成果之一，这将有助于使未来的研究伙伴关系可持续。此外，它还将帮助CHPC以及威尔士政府和卡迪夫大学的战略计划，前者的使命是与其他非洲国家接触，后者则致力于撒哈拉以南非洲的研究能力建设设想。通过CHPC和HPC威尔士之间的战略伙伴关系，其他非洲国家的大学将能够加入并受益于通过不断扩大的威尔士-非洲HPC网络提供的专业知识和HPC设施。

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.