Conveners
HPC Applications: 1
- Chair: Dr Kingsley Obodo (University of South Africa)
HPC Applications: 2
- Chair: Dr Quinn Reynolds (Mintek)
HPC Applications: 3
- Chair: Prof Paola Carbone (The University of Manchester)
HPC Applications: 3
- Chair: Prof Cornie van Sittert (North-West University)
HPC Applications: 4
- Chair: Dr Madison Lasich (Mangosuthu University of Technology)
HPC Applications: 5
- Chair: Dr Thobani Gambu (University of Cape Town)
HPC Applications: 6
- Chair: Prof Hasani Chauke (University of Limpopo)
HPC Applications: 7
- Chair: Prof Adrienne Edkins (Rhodes University)
In this talk I'll discuss how molecular dynamics and multiscale modelling can be used to accelerate material discovery and optimisation. I'll give an introduction to the techniques and HPC requirements and show two examples where molecular modelling has helped to optimize fillers composition for polymer composites and electrolytes for energy storage applications.
Next Generation Sequencing of DNA is now a common, almost routine, part of many labs in the molecular biology space. This inadvertently means a greater burden in terms of data storage and compute requirements. This is downside of more accessible NGS platforms. The upside however far outweighs the inherent challenges. With the changing landscape of how molecular biology and diagnostics is done,...
The existence of the CHPC where our group has access to through the Lengau cluster under the project ERTH0859 is providing us with the means to do our modeling activities requiring high-performance computing. These activities are the systematic and seamless dynamical and statistical downscaling tasks ranging from short-range weather forecasting; seasonal climate forecasts; to climate...
The ever-increasing complexity of engineering problems and the demand for decisive insight are evident. As we push the boundaries of science for sustainable innovation we need to be able to continuously enhance our computational approaches to numerical simulation. The resource requirements for simulation-based design and optimization of complex components and systems are often considered...
- Biomedical Research and Innovation Platform (BRIP), South African Medical Research Council (SAMRC), Tygerberg 7505, South Africa
- Pharmaceutical Sciences, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4001, South Africa
*Correspondence: pritika.ramharack@mrc.ac.za; +27219380206
Cheminformatics has gained traction over recent years. Under the large...
Mesoscale convective systems (MCSs) are defined as cloud bands that produce flanking precipitation within a scale of 100 km or more and comprise an ensemble of thunderstorms. MCSs may also be associated with severe weather such as tornadoes, hail, straight-line winds, squall lines, mesoscale convective complexes and flash flooding. MCSs are a major contributor towards the total observed global...
Tuberculosis (TB) is a chronic lung disease caused by infection with Mycobacterium tuberculosis (Mtb). TB is the leading global cause of infectious disease-related deaths and disproportionately affects populations in the Global South. While TB can be treated with combination antibiotic therapy, there remain substantial therapeutic challenges. The extended duration of treatment for TB results...
The broad overarching aim is to discover novel materials suitable for high-capacity energy conversion using density functional theory (DFT) calculations and computational screening techniques. In this presentation, the application of high-performance computing facility on different materials related project is discussed as well as how this has enabled materials design and prediction. Various...
Greenhouses have been used for centuries to protect plants from adverse weather conditions and insects. Ventilation of greenhouses are of vital importance to ensure quality crop production. If temperatures in a greenhouse is too high, poor plant growth may result, and an increased need for frequent watering. A mechanical ventilation system might be required to cool the inside of the...
Humans intuitively perceive other human beings' structural and behavioural attributes, and the ability to allow a machine to do the same thing has been age-old pursuit. Recent advances in deep learning, specifically in pose estimation, tracking and action analysis, have unlocked the ability to encapsulate users and their behaviour in a scene. This talk focuses on how deep learning methods can...
N. Chetty1,2, N.F. Andriambelaza1
1 Department of Physics, University of Pretoria, Pretoria 0002, South Africa
2Faculty of Science, University of Witwatersrand, Johannesburg 2000, South Africa
Density functional theory (DFT) method as implemented in the Quantum Espresso packages was
used to investigate the effects of trivalent atoms such as B and Ga substituting Si atom in a...
Chemical engineering thermodynamics encompasses not only heat engines and processes such as refrigeration and liquefaction, but also phase equilibria and rigorous yet practical models of molecular behaviour. Accurately predicting the thermophysical properties and behaviour of materials is of key importance not just from a basic science perspective, but also for the accurate modelling and...
The Council for Geoscience (CGS) is mandated to develop and publish world-class geoscience knowledge products and to render geoscience-related services to the South African public and industry. In order for the CGS to fulfil this mandate and to advance the geoscience field within South Africa and beyond, the organisation is utilising high-performing computation resources provided by the...
Our research team focuses primarily on improving animal health through the combination of experimental and computational genomics. These include the experimental characterization of genes and antigens from field samples for pathogen detection, immunoinformatics analysis of antigens from proteomes, and genomes of coccidian parasites available in public databases for vaccine development. The...
Catalysis plays a huge role in the chemical industry as almost every chemical process utilized to produce household, industrial and consumer products requires the use of a catalyst. Hence, the discovery and/or development of new catalysts is a very active field with various experimental strategies/techniques employed, including synthesis, spectroscopic characterization, and reaction...
Our research combines theoretical aspects of mathematics and physics with large-scale numerical investigations to understand characteristics of diverse multidimensional chaotic systems. By computing physical quantities as well as dynamical indicators, such as Lyapunov exponents, modern theoretical and numerical techniques and powerful computation resources enable us to quantify chaos and its...
Abstract
Transition metal carbides (TMCs) are recognised as the cheap alternative to the rare-expensive noble metals such as platinum, palladium, and Ruthenium [1]. This is obvious from similar electronic properties these materials share with noble metals. As a result, there has been great interest in the application TMCs in catalysis, in particular molybdenum carbides as catalysts and...
