Conveners
HPC Applications
- Chair: Mr Mthetho Sovara (CHPC) ()
HPC Applications
- Chair: Dr Krishna Govender (CHPC) ()
HPC Applications
- Chair: Mr Nkwe Monama (CHPC) ()
HPC Applications
- Chair: Dr Charles Crosby (CHPC) ()
HPC Applications
- Chair: Mr Inus Scheepers (CHPC) ()
HPC Applications: BoF: South African Modelling and Simulation Roadmap
- Chair: Prof Regina Maphanga (CSIR) ()
HPC Applications: 6
- Chair: Dr Charles Crosby (CHPC) ()
HPC Applications: 7
- Chair: Dr Anton Lopis (CHPC) ()
HPC Applications: 8
- Chair: Mr Binjamin Barsch (CHPC) ()
The Intergovernmental Panel on Climate Change (IPCC) Assessment Report Six (AR6) Working Group I (WGI) report, released in August 2021, is widely regarded as the most influential and comprehensive report on climate change composed to date. The report was described as a 'code red' for humanity by the United Nations Secretary General, and served as a direct input to the 26th Conference of the...
Summary:
Computational chemistry involves the use of theoretical methods and computers to solve chemistry and interdisciplinary problems. It has progressed with the explosive increase of computational power and availability of user-friendly software. Computational chemistry is also benefiting from the boom of the ICT sector.
This presentation gives an overview of the fundamentals of...
Surface-enhanced Raman spectroscopy (SERS) is a phenomenon that amplifies conventional Raman signal with roughened metallic substrates. Gold and silver metallic nanoparticles are commonly used as SERS substrates. The application of SERS in diagnostics yields sensitivity, multiplexing, and quantification of disease causatives. However, the understanding of the SERS architecture and mechanism...
In 2002 with support from the Research Focus Area (Separation Technology) at North-West University (NWU), the Laboratory for Applied Molecular Modelling (LAMM) was established. After the evaluation of the researchers' abilities and the research needs, an investment was made in Accelrys Materials Studio software. Additionally, ten workstations and a 12 CPU cluster were acquired. The focus of...
Today data is gathered at different scales and at different frequencies by different organisations using different types of devices much more than any other time in history.
Most of it is gathered using already outdated technologies and systems. This creates an integration challenge: digesting data at the local scale, using it to update regional and nationwide scale models, and feeding...
The cubic garnet-type Li7La3Zr2O12 is an eminent candidate for next-generation solid state battery technology due to its thermal stability and high ionic conductivity. As such, its operation mechanisms need to be thoroughly understood, particularly focusing on the structural instability challenge reported to occur at lower temperatures. Herein, the statistical sampling capability of molecular...
Hydrokinetic energy generation devices within water infrastructure are becoming an ever-increasing alternative power source. In these applications the extent and characteristics of the downstream wake are of great importance. The vortex formation and diffusion of the wake has a complex formation and is dependent on numerous factors. Validated Computational Fluid Dynamics (CFD) models provide a...
Descriptors derived from density functional theory (DFT) calculations have been the standard when it comes to screening any alloy configuration space. However, deriving descriptors using DFT comes with high computational costs since any alloy configuration space is expansive. DFT derived descriptors have been used for scaling relationships (SR), quantitative structure property relationships...
During late 2019, the world saw the emergence of the Coronavirus Disease 2019 (COVID-19) pandemic caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). To date, more than 242 million infections have been observed in 223 countries/territories across the globe, with a staggering 4.9 million individuals losing their lives to COVID-19. South Africa has not remained unscathed...
Over the last year, considerable further progress has been made in using a rational design approach [1] guided by calculations with the Gaussian 09 software package on the Lengau cluster and an application of Michl’s perimeter model [1,2] to prepare novel Sn(IV) complexes of porphyrin dyes and porphyrin analogues that are suitable for use as photosensitizer dyes in photodynamic therapy [3-8]....
Birds-of-a-Feather (BoF):
Research and developments in Modelling and Simulation (M&S) domain are taking place in disparate communities considering different models and phenomena across the various length scales, with considerable advancements in multiscale approaches and multidisciplinary optimisation. This BoF session seeks to bring together M&S community across disciplines to engage...
Numerical modelling is an essential component of integrated ocean monitoring and, together with in situ observations and remote sensing products, is one of the critical tools informing stakeholders about highly variable regional and coastal environments. Operational ocean modelling becomes particularly valuable in South Africa when one considers the dynamic nature of its surrounding oceans,...
Starke Ayres is one of Africa’s largest seed companies in Africa which specializes in the development of superior vegetable seed varieties. Bioinformatics forms a crucial part of plant breeding as it helps researchers gain a deeper understanding of the genetics of their germplasm. To do this, we employ bioinformatics tools and software to perform computationally demanding processes such as...
Microbiomes mediate crucial ecosystem processes in terrestrial and marine environments, yet data regarding their precise responses to climate change remains limited. This knowledge deficit is especially true for extreme Antarctic environments where the importance of microbial communities is thought to be more pronounced due to the depauperate and oligotrophic nature of such systems. Here, I...
Intermolecular interactions play a fundamentally important role in the properties of solid materials. For instance, molecules ("guests") are taken up into porous materials ("hosts") as a result of the interactions between these species, while the manner in which they interact has an influence on the sorption ability of the porous material. Several examples from our work will be used to show...
We report progress in our research aiming to detect COVID-19 from smartphone audio recordings. In our previous work we reported that it is possible to discriminate between recordings of COVID-19 positive coughs and coughs by COVID-19 negative or healthy individuals using machine learning algorithms. Since the available datasets of COVID-19 coughs are small, the classifiers exhibited a...
During the pyrometallurgical production of industrial commodities such as ferromanganese and ferrochromium in electric smelting furnaces, immiscible molten slag and metal phases are tapped from the unit at regular intervals. This process involves opening a dedicated channel in the furnace sidewall (the tap-hole) and allowing the contents of the vessel to drain through it. After exiting the...
Conjugated polymers are promising candidates in the design of polymer solar cell materials with suitable electronic properties. Recent studies show that the use of different functional groups as side chain substitutes in thiophene-based polymers changes the electronic and conformation structures. Here we design new thiophene based molecules by replacing the hydrogen attached to the backbone of...
