Conveners
HPC Applications
- Chair: Prof Mahmoud Soliman (UKZN)
HPC Applications
- Chair: Dr Malebogo Ngoepe ()
HPC Applications
- Chair: Dr Mary-Jane Bopape (South African Weather Service)
HPC Applications
- Chair: Dr Quinn Reynolds (Mintek)
HPC Applications
- Chair: Prof Cornie van Sittert (North-West University)
HPC Applications
- Chair: Dr Vuyani Moses (Vuyani)
Presentation Materials
Personalised solutions for healthcare are increasingly recognised as an important approach for treating a variety of conditions that have different outcomes, based on the patient. In the field of computational mechanics, different virtual pipelines have been developed in an effort to improve interventional planning and long-term patient outcomes. One of the major challenges to realising...
The advent and evolution of next generation sequencing (NGS) has considerably impacted genomic research, including precision medicine. High-throughput technology currently allows for the generation of billions of short DNA or RNA sequence reads within a matter of hours. This becomes extremely important in the case of genetic disorders where rapid and inexpensive access to a patient’s...
ABSTRACT:
The future of spintronics based on 2D-materials is dependent on the effectiveness of the injection of pure spin current into a tunnel barrier region. Here, first principles calculations are used to show that the efficiency of the spin-filtering across the semiconducting barriers of monolayer hBN is mainly limited by the dynamical response of tunneling electrons to the applied axial...
Prof Mahmoud Soliman (http://soliman.ukzn.ac.za/) will provide a presentation that highlights the various research scopes and outcomes of research that is being conducted in his research group at UKZN over the last 8 years with more emphasis on the applications of computational simulations and the contribution of CHPC in drug design and discovery as well as capacity development. A few selected...
The parallel cluster at the CHPC is used to provide speed-up on three fronts in the Computational Fluid Dynamics (CFD) simulations discussed. The first is for optimization of the parameterized geometry of a swirling jet impingement solar thermal receiver where many runs of fairly large Large Eddy Simulation CFD models are required. The second problem that benefits from the massively parallel...
Room Temperature Ionic Liquids (RTILs), which are broadly defined as salts that are liquid below 100 °C, offer an alternative to typical organic solvents. Favourable properties, such as high thermal stability, large melting range, low vapour pressure (and consequently low flammability) and miscibility with both polar and nonpolar compounds, provide the motivation for these systems to become...
For decades, Praziquantel has been the undisputed drug of choice against schistosomiasis; a disease that affects more than 200 million people in over 78 countries and responsible for over 280 000 lives lost per annum, predominantly in sub-Saharan Africa. Rising concerns have been raised due to the unknown mechanism of action of the drug and unavoidable reports of the emergence of drug...
The work illustrates the integration of basic and applied chemistry in the development and application of selective materials for application in desulfurization and denitrogenation of fuel as well as in separation of precious metals. The fuel chemistry study is important from the point of view of the need to drive towards a zero sulfur fuel as mandated by environmental protection agencies in...
The increasing computational power of HPC systems fosters the
development of complex numerical simulations of phenomena in different
domains, such as medicine [1], Oil & Gas [2] and many other fields [3,4,5].
In such applications, a huge amount of data in the form of multidimensional
arrays is produced and need to be analyzed and visualized enabling
researchers to gain insights about the...
Direct-current (DC) arc furnaces account for a significant proportion of installed pyrometallurgical capacity worldwide. Their applications include steel recycling as well as smelting of various materials such as ferrochromium, ferronickel, ilmenite, and others. In order to provide power to such furnaces, alternating current from the grid or other generation sources must be converted into DC...
The South African Weather Service has recently embarked on a business case to address its computational needs. Part of this was to identify the most suitable convective scale Numerical Weather Prediction (NWP) model for the Southern African region. The Unified model (UM), the main model run by SAWS for operational purposes, the Weather Research and Forecasting (WRF) Model and the Consortium...
Equity, diversity and inclusion seem to be the magic words of the 21st Century. We’ve all been told they are important, but for many, it is nice-to-have but difficult-to-implement. As there is an increasing shortage of highly skilled technology specialists and an increasingly large array of applications, it has never been more important to implement workable equity, diversity and inclusion...
MeerKAT, one of the world’s most powerful radio telescopes in operation today, is producing science-ready data into the now public-facing archive at a steady rate. In this talk, we will assess the performance of off-the-shelf tools for post-processing and imaging MeerKAT data on Lengau.
In understanding and predicting a changing global climate system, the representation of ocean-biogeochemistry processes in the Southern Ocean is particularly important because of the key role it plays in global carbon-climate feedbacks. To date, Earth System Models (ESMs) do not adequately resolve important ocean dynamics (e.g., mesoscale processes), features that are critical in Southern...
Technological development and the internet of things (IoT) increased the data assimilation sources in meteorology through satellites, sensors, weather stations, solar panels, cell phones, traffic lights, to name a few whose number grows daily. This begins to build an ideal scenario for Artificial Intelligence where the demand for data is high. This combined information generates...
First-principles simulation has become a reliable tool for the prediction of structures, chemical mechanisms, and reaction energetics for the fundamental steps in homogeneous and heterogeneous catalysis. Details of reaction coordinates for competing pathways can be elucidated to provide the fundamental understanding of observed catalytic activity, selectivity, and specificity. Such predictive...
Kenneth Allen - Greenplan Consultants - kennethguyallen@greenplan.co.za
Greenplan Consultants undertook a combined smoke, ventilation and wind study for a basement/underground parking area of approximately 27 000 m$^2$. This presentation gives an overview of the project and the experience of running it at the CHPC. In order to reduce the size of the transient model, the full domain...
Enzymes which are directly bound to metal cofactors are referred to as Metalloenzymes. These enzymes play various biologically important roles from catalyzing electron transfer reactions to being important structural components of protein structures. Due to the abundance of metal containing enzymes and the role they play in important biological processes, it is important to study these...
The sugarcane industry is an important agricultural activity in South Africa generating an annual estimated average direct income of R14 billion. Economic loss due to Eldana saccharina (eldana), a lepidopteran stem-borer, is estimated to be R1 billion per annum. Commercial sugarcane cultivars (Saccharum spp. hybrids), have different susceptibility ratings to eldana, varying from low to high...
At the North-West University (NWU) interest in incorporating computational chemistry in training and research started in the late 1990. Although there was not much support for this interest in computational chemistry, the need for understanding the chemistry in especially catalysis was identified.
Starting with old discarded computers and the cheapest possible software, the first attempts...
Speech-enabled human-machine interfaces are becoming increasingly prevalent. There is, however, a disparity between the languages these systems are available in and the languages spoken in South Africa. This is because a tremendous effort is required to collect and refine large speech corpora. For the majority of South Africa’s languages, very little speech data is available. This creates a...
Lithium Sulphur batteries suffers from the low conductivity of S and the solubility of intermediary polysulfide species during cycling. It has been reported that Se and mixed SexSy represent an attractive new class of cathode materials with promising electrochemical performance in reactions with both Li ions. Notably, unlike existing Li/S batteries that only operate at high temperature, these...
Granular materials are used in several industrial applications. One example of such an industrial application is rotary kilns, often used for drying, pre-heating and the reduction of a moving, high-temperature granular bed. The granular flow in these reactors have an important influence on capacity, product quality, and economic feasibility. Rotary kilns, in the pyrometallurgical industry,...
The wide spread use of fossil fuels is complicit in the rapid climate change we have witnessed during the past few years. All possible resources to reduce the use of fossil fuels must be explored. At the centre of research in alternative energy technologies is the search for novel materials that can improve the efficiency of solar energy harvesting in solar cells, catalyse hydrogen...
The wide spread use of fossil fuels is complicit in the rapid climate change we have witnessed during the past few years. All possible resources to reduce the use of fossil fuels must be explored. At the centre of research in alternative energy technologies is the search for novel materials that can improve the efficiency of solar energy harvesting in solar cells, catalyse hydrogen...
Prof Mahmoud Soliman (http://soliman.ukzn.ac.za/) will provide a presentation that highlights the various research scopes and outcomes of research that is being conducted in his research group at UKZN over the last 8 years with more emphasis on the applications of computational simulations and the contribution of CHPC in drug design and discovery as well as capacity development. A few selected...
