Supercomputing modelling of advanced materials: preface

Catlow, C. Richard A.; Leeuw, Nora H. de; Michaelides, Angelos; Woodley, Scott M.

doi:10.1098/rsta.2022.0252

Cited by 1 publication

(1 citation statement)

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“…Computational modelling at the atomic and molecular levels is now an integral component of contemporary materials chemistry, physics and engineering [1]. It is used routinely and predictively in studies of structure, surface and defect, properties of materials as well as in modelling sorption, diffusion and reactivity and in understanding nucleation and growth.…”

Section: Introductionmentioning

confidence: 99%

Materials modelling in the University of Limpopo

Ngoepe,

Chadwick,

Sithole

et al. 2024

Interface Focus.

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This article provides insights into building research capacity in computational modelling of materials at the University of Limpopo (UL), formerly University of the North, in South Africa, through a collaboration with a consortium of universities in the United Kingdom (UK) through the support of the National Research Foundation (NRF), formerly the Foundation for Research and Development, and the Royal Society (RS). A background that led to the choice of building research capacity at historically disadvantaged universities in South Africa, including the UL, is given. The modus operandi of the collaboration between the UL and several UK universities on computational modelling of materials is outlined, together with the scientific highlights that were achieved in themes of minerals, energy storage and alloy development. The capacity built in terms of human capital and institutions set up is shared, which is followed by a discussion of the continuing research activities after the formal NRF–RS collaboration ceased with more alignment to industrial applications with national and international support. We conclude by highlighting the success of the project in capacity-building and consolidating the Materials Modelling Centre with developments of high-performance computing in South Africa and the African continent. We comment on the lessons learned regarding successful capacity-building programmes.

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Section: Introductionmentioning

confidence: 99%