“Now we have built up the base for computer modelling here in Southern Africa, the GCRF START grant will help us take experimental science, simulations and knowledge exchange even further, building on 30 years of successful collaboration between African and UK scientists to address global energy and climate challenges.”Prof. Phuti Ngoepe, GCRF START Co-Investigator, University of Limpopo, South Africa
Long-standing collaborations with the UK research community have demonstrated the mutual positive impact from partnerships which benefit from unique African perspectives. Spanning more than 30 years, one such partnership is the research collaboration between Professor Phuti Ngoepe, Director of the Materials Modelling Centre at the University of Limpopo (UL) in South Africa, and Professor Sir Richard Catlow, Professor of Catalytic and Computational Chemistry at the University of Cardiff and Professor of Materials Chemistry at University College London in the UK.
Initially funded by The Royal Society, London (UK), and South Africa’s National Research Foundation (NRF), the collaboration between Prof. Catlow and Prof. Ngoepe has afforded many UK and African scientists opportunities over the years to share skills, build capacity, and get involved in diverse and sustainable projects related to energy storage, mineral processing and alloy development, including recently, with the GCRF START grant, of which both Prof. Ngoepe and Prof. Catlow are Co-Investigators.
With the GCRF START grant, Prof. Catlow and Prof. Ngoepe are shaping a future legacy built on shared knowledge and past achievements, where emerging scientists in Africa and the UK are trained in the latest synchrotron techniques, and experimental synchrotron science complements cutting edge simulations.
The building of a legacy: UK-Africa scientific collaboration and capacity building
The collaboration between Prof. Catlow and Prof. Ngoepe is notable for its many achievements with fruitful outcomes that have been mutually beneficial, not only for the research interests of both scientists, but also in the building of strong teams of simulations experts and improvements in computer modelling and experimental science in Africa and the UK. This has been demonstrated right from the beginning of the partnership, Prof. Ngoepe says, where UK methodologies in energy material simulations were influenced by knowledge exchange between South Africa and the UK.
“At the start of the collaboration, South African minerals were not that “friendly” to the existing modelling techniques in the UK, especially the minerals that work,” Prof. Ngoepe recalls. “This prompted us to introduce and improve the methodologies of the simulations to address these challenges, which helped the simulations in the UK to advance to where they are today. We jointly extended this experience to other African countries, with science advocacy roles forged in institutions across the continent. Richard and I went to Ghana together and to Botswana, and with the experience we built were able to reach out and develop capacity in these countries in the area of simulations. Because of this common experience, when South Africa established its National Centre for High Performing Computing, we were able to bring other African countries on board.”
Technology development has marched forward at lightning speed since then and the collaborative work of the two scientists has diversified successfully into many interesting applications with effective capacity building leading to several researchers involved in the collaboration holding prominent positions in South Africa. A particular highlight is Prof. Ngoepe’s success in setting up a leading Computational Materials Modelling Centre (founded in 1996) at the University of Limpopo – a university that was disadvantaged in the pre-1994 Apartheid dispensation and historically under-resourced for research and innovation. Located in a mainly rural region, the University of Limpopo still predominantly caters for students from disadvantaged backgrounds and rural areas. However, over recent years, it has developed successful capacity building approaches relevant to many developing countries and from which the group at UL’s Materials Modelling Centre has benefitted.
Through the combined efforts of Prof. Ngoepe, Prof. Catlow and others, new concepts such as Post-Doctoral Researchers and Research Associates were introduced into the Centre’s institutional environment in addition to the advantages of linking researchers to relevant practical initiatives and extending research to address challenges of those programmes, as well as assistance with basic needs such as accommodation and tuition costs. The result has been the promotion of a critical mass of Master’s and PhD students from previously disadvantaged backgrounds through the retention of good students with high computing skills who might otherwise have left research due to financial and other constraints. Today, UL’s Computational Modelling Centre is considered “one of the leading centres within South Africa’s Higher Education landscape where computer modelling is conducted on material for a broad range of industrial applications, such as energy-storage devices, minerals and metal alloys.”
Another achievement of the collaboration between the two scientists is the successful programme of joint conferences at the University of Limpopo and exchange visits by South African and UK students, which has helped shape knowledge and practice in both countries in fundamental ways. “In extending the cyber infrastructure capacity, relations that were formed during the exchanges with fellow postgraduate students in the UK over many years, have and still help to facilitate knowledge, practices and expertise in this ever-expanding field,” Prof. Ngoepe explains.
“It has been hugely rewarding working with Phuti and colleagues and with other African scientists over the last 30 years,” says Prof. Catlow, “I first visited the University of the North (now University of Limpopo) in autumn 1994. I met Phuti and a young colleague working enthusiastically in a small computer lab with one Silicon graphics machine. Over the ensuing decades we have seen develop, from this very modest beginning, a strong and successful centre that has not only produced excellent science but has populated, universities and research centres with its graduates. And I am very pleased and proud that UK scientists were able to contribute to this remarkable achievement.”
Dr Happy Sithole is the Director of South Africa’s Centre for High Performance Computing (CHPC) and Center Manager of the South African National Integrated Cyberinfrastructure System (NICIS). His story, says Prof. Ngoepe, is “a fantastic example of the way this international exchange and collaboration can have a lasting impact”. Dr Sithole obtained his PhD at the University of Limpopo under Prof. Ngoepe and Prof. Catlow’s UK-South Africa collaborative exchange programme early on in his career, the impact of which he describes below.
“I received my PhD through this collaboration, which made it possible to work with various experts in the UK, such as the late David Pettifor, Steve Parker and Kate Wright,” Dr Sithole recalls. “What this really presented was infinite imagination of problems that could be solved. The various expertise enabled me to cover all different aspects of mineral processing and not limiting me to only understanding the properties of materials. I have managed to expand my initial PhD thoughts into what now could be called the bedrock of mineral processing through modelling and simulation, backed by experimental proof. This also presented an opportunity for UK institutions to expand their software and tools to study new problem areas that were proposed by the Materials Modelling Centre in South Africa. I have seen the evolution of METADISE driven by the continued surface requirements of Platinum Group Metals. I am currently heading the National Integrated Cyber-Infrastructure in South Africa, which thrives through collaboration with UK institutions, and contributes to other activities in the UK. It is a mutual benefit between the two countries.”
Dr Sithole has taken teams of scientists and won awards at international meetings and continues to maintain the partnerships he formed with scientists in the UK, which have since deepened and expanded.
Extending the legacy with GCRF START – innovative science and a new generation of science leaders
Building on this legacy, the GCRF START grant has given Prof. Ngoepe and his group momentum to set up new, ground-breaking projects that will radically increase and speed up what the group is able to achieve, providing the means to train and mentor a new cohort of emerging scientists skilled in the latest experimental and theoretical techniques. One of these initiatives aims to advance the group’s research on battery cathodes through the setting up of a new Li-ion Battery Cathode Synthesis Laboratory at the University of Limpopo (currently being commissioned after an initial delay due to the Covid-19 lockdown). The Li-ion Battery Cathode Synthesis Laboratory will provide the group with their own samples to be studied using the UK’s Diamond synchrotron with access provided by the GCRF START grant. The ultimate goal is to contribute to global efforts to produce safe, cheap, ‘green’ batteries with a longer life cycle, increased storage capacity, a wider optimal temperature operating range, and higher power output.
High energy density batteries are central to development of electric vehicles, solar energy storage and electricity utility backups – crucial in mitigating adverse effects of global climate change. Currently, computational modelling studies of manganese-based battery cathodes are explored such as the spinel lithium manganese oxides and manganese rich NMCs of these. Predicting structural stabilities is vital, especially during charging and discharging in order to ensure long life of the batteries. These predictions guide where to put emphasis on experiments, and aid in the interpretation of results. “For this, access to the Diamond synchrotron with the GCRF START grant will be of enormous value,” Prof. Ngoepe explains, “bringing many new dimensions to what we can do within our group.”
“The START grant will enable innovative research insights emanating from comparison of the simulations done by Prof. Ngoepe’s group at the University of Limpopo’s Materials Modelling Centre with synchrotron experimental results,” says Prof. Catlow. “Synchrotron science is an absolutely key area of contemporary science across the board and GCRF START is producing a trained workforce in this field. It is the development of people with expertise in leadership which makes it possible to develop cutting edge facilities and innovative science. We hope that the development of these skills will help to provide support and momentum for the African Light Source project which aims to develop a synchrotron facility on the continent.”
In terms of investing in people, GCRF START grant acts like a catalyst in the training of emerging young scientists to be future science leaders. This is made possible through exchanges and workshops, access to world class equipment and facilities, and mentoring by experts, along with financial and practical support. Within Prof. Ngoepe’s group at UL’s Materials Modelling Centre, there are more than ten students being equipped in this way through exploring simulations of various energy storage areas, ranging from cathode, anode and beyond to lithium-ion battery materials.
Dr Clifton Masedi is a START Post-Doctoral Research Fellow working together with postgraduate students in the Materials Modelling Centre alongside Dr Noko Ngoepe who oversees experimental aspects of the synthesis of cathode materials earmarked to be linked with the Diamond synchrotron. With a background in computational modelling of energy storage materials, Dr Masedi is investigating stabilities of NMC cathode materials and lithium sulphur for batteries using universal cluster expansion methods and will initially use the samples grown from the synthesis laboratory at UL for synchrotron studies and compare them with simulations. By bringing students in the Materials Modelling Centre to work closely with Dr Masedi, the plan is to expose more students to synchrotron science.
“With the GCRF START grant, the process of combining synchrotron science with computer modelling/simulations, enables a critical number of people to be trained in foundational and synchrotron techniques, whilst doing very interesting science. Such exposure is motivational and extends scientific and cultural outlook,” says Prof. Ngoepe. “The goal with the GCRF START grant is to extend these insights to more students in the future, thus developing a trained workforce in contemporary scientific techniques while continuing our collaboration with the UK for generations to come.”
This approach is whole-heartedly endorsed by Dr Sithole who points out that, in the past, Prof. Catlow and Prof. Ngoepe’s efforts followed a similar path, leading to the successful, sustainable impact seen today.
“In line with linking experimental facilities such as the synchrotron to modelling and simulations, I believe this is one of the core ingredients of the success of your previous collaboration. Embedding Human Capital Development in this process cannot be over emphasised, as this is the heart of sustainability of the collaboration,” says Dr Sithole. “We have learnt this through the collaboration under the National Research Foundation and The Royal Society, where a strong team of simulation experts was built in South Africa – in particular at the University of Limpopo – and which elevated the institution’s research capacity now visible through the Materials Modelling Centre. The linkages built during this period continue to function within institutions in the UK and South Africa. I am looking forward to participating in this [GCRF START] collaboration and believe South Africa will be able to bring to the table computational resources and skills which were built through the initial collaboration and further expanded to the bulk of the African continent, making this GCRF START project an even better collaboration.”
About Professor Phuti Ngoepe
Prof. Phuti Ngoepe is a GCRF START Co-Investigator and Senior Professor and Director of the Materials Modelling Centre at the University of Limpopo in South Africa, where research focuses on the prediction of the properties of minerals, light and precious metal alloys, and energy storage materials used mostly in lithium-ion batteries. Prof. Ngoepe’s team has contributed novel work on the simulated synthesis of nanostructures for lithium-ion and newer lithium-air batteries. Simulations are used to predict the performance of such structures, by calculating their voltage profiles, microstructures and mechanical properties. A Founder Member of the Academy of Science (South Africa), Prof. Ngoepe holds the South African Research Chair (SARChI) on Computational Modelling of Materials and has served on the boards of a number of prominent science councils including the National Research Foundation (South Africa), Mintek and the Council for Geosciences, amongst others. Prof. Ngoepe has participated in many science strategy committees and reviews of government institutions and programmes, and in bilateral science and technology missions which have taken him, among others, to the USA, Russia, Japan, China and countries in the European Union. In 2008, Prof. Ngoepe was awarded the South African Presidency’s highest honour – the Order of Mapungubwe Silver for “excellent achievements in the field of the natural sciences and contributing to the development of computer modelling studies at the University of Limpopo”. Click here for a full biography.
About Professor Sir Richard Catlow
Prof. Sir Richard Catlow is Foreign Secretary and Vice President at The Royal Society, London (UK), Professor of Catalytic and Computational Chemistry at Cardiff Catalysis Institute (UK) and Professor of Chemistry at University College London (UK), and a GCRF START Co-Investigator. He is also a co-founder of the UK Catalysis Hub. Professor Catlow develops and applies computer models to solid state and materials chemistry — areas of chemistry that investigate the synthesis, structure and properties of materials in the solid phase. Richard’s work has provided insight into mechanisms of industrial catalysts, especially involving microporous materials and metal oxides, as well as how defects — missing or extra atoms — in the structure of solids can result in non-stoichiometric compounds. “Simulation methods are now routinely used to predict the structures of complex solids and silicates, respectively, thanks to Richard’s demonstrations of their power. By combining powerful computational methods with experiments, Richard has made considerable contributions to areas as diverse as catalysis and mineralogy.”
About Dr Happy Sithole
Dr Sithole is the director of the Centre for High Performance Computing at South Africa’s Council for Scientific and Industrial Research (CSIR) and Centre Manager of the South African National Integrated Cyber-Infrastructure System (NICIS). He completed his PhD at the University of Limpopo focusing on electronic and atomistic simulation of iron sulphides. Dr Sithole has applied high-performance computing to solve problems in mining industries and nuclear power plant designs. He sits on various high profile local and international high-performance computing committees.
 Source: http://www.thepresidency.gov.za/national-orders/recipient/phuthi-ngoepe-1953-–
 Source: https://royalsociety.org/people/richard-catlow-11198/