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Browsing Conference Publications by browse.metadata.cluster "National Integrated Cyber InfraStructure"
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Item Computational study of the mechanistic pathway of hydroxyl radical-initiated degradation of disperse red 73 dye(2022-02) Wahab, OO; Olasunkanmi, LO; Govender, Krishna K; Govender, PPThe mechanisms of hydroxyl radical (·OH) degradation of disperse red 73 (DR73) dye were investigated using density functional theory (DFT) calculations. Comparative feasibility of ·OH attack at the azo (N=N) site or on a > C–N group was examined based on their energies with a view to determine the more preferred pathway for DR73 degradation and predict its degradation products. Further decomposition of the cleavage products by ·OH radical through processes such as deamination and loss of molecular nitrogen was also examined. The results showed that ·OH radical attack on DR73 is more favourable via the azo (N=N) site. However, subsequent rupture of the N=N bond was found to be kinetically and thermodynamically less favourable compared to the C–N bond rupture arising from the attack of the radical on a ring carbon attached to the azo group. Introduction of water (as a solvent) was found to produce an accelerating and stabilising effects on the N=N bond cleavage mechanism, but an inhibitory and destabilising effects on the C–N counterpart. Deamination and nitrogen evolution reactions of the primary degradation products upon further ·OH radical attack were found to be kinetically and thermodynamically feasible.Item A DFT study of the chemical reactivity properties, spectroscopy and bioactivity scores of bioactive flavonols(2022-02) Akintemi, EO; Govender, Krishna K; Singh, TDensity function theory calculations was used to determine the molecular parameters, electronic and chemical reactivity descriptors, spectroscopy, and non-linear optical properties, electronic dipole moment, polarizability and hyperpolarizability of fifteen (15) flavonol aglycones (no sugar moiety) from plant sources to investigate their possible application as drug candidates. Geometry optimisations was carried out using the hybrid functional and basis set: M06-2X/6-31+G(d,p). Our calculations show that all the flavonols investigated are chemically reactive. Their reactivity is greatest in water hence making them suitable drug candidates since this is the ideal medium for drug delivery. The highest negative charge on the oxygen atom of the hydroxyl and high positive charge on the H atom of C5-OH are vital for antioxidant activity. The most reactive species, from reactivity descriptor calculations, is Gossypetin. All the flavonols are active as enzyme inhibitors and moderately active as G-protein-coupled receptors, ion channel modulators and protease inhibitors. The physicochemical properties show the flavonols have good bioavailability. All the compounds agree with Lipinski’s rule of 5, signifying potential use as oral active drugs.Item Friend or Foe – The impact of ChatGPT on capture the flag competitions(2024-03) Meyer, HeloiseChatGPT, an artificial intelligence (AI)-based chatbot, has taken the world by storm since the technology's release to the public in November 2022. The first reactions were awe and amazement as ChatGPT presented the capability to instantly respond to various text-based questions following a conversational approach. However, it is ChatGPT's ability to complete more advanced tasks, such as supplying source code to programming-related questions or generating complete articles focusing on a specific topic, which has caused eyebrows to be raised. The capabilities offered by ChatGPT, fuelled by popularity and easy accessibility, have introduced several new challenges for the academic sector. One such challenge is the concept of AI-assisted cheating, where students utilise chatbots, such as ChatGPT, to answer specific questions or complete assignments. Although various research studies have explored the impact of ChatGPT on university education, few studies have discussed the influence of ChatGPT on Capture the Flag (CTF) competitions. CTF competitions offer a popular platform to promote cybersecurity education, allowing students to gain hands-on experience solving cybersecurity challenges in a fun but controlled environment. The typical style of CTF challenges usually follows a question-answer format, which offers students the ideal opportunity to enlist the assistance of ChatGPT. This paper investigates the ability of ChatGPT to assist and aid students in solving CTF challenges. The exploratory study involves past CTF challenges across various categories and the questioning of ChatGPT in an attempt to solve the challenges. The outcome of the study reveals that although ChatGPT can assist students with challenges during CTF competitions, the assistance that can be offered is minimal. Instead of producing answers to CTF challenges, ChatGPT can merely offer insight or guidance regarding the questions asked.Item Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’(2015) Sayle, TXT; Caddeo, F; Monama, Nkwe O; Kgatwane, KM; Ngoepe, PE; Sayle, DCMolecular dynamics (MD) simulations of the charging of Li2MnO3 reveal that the reason nanocrystalline-Li2MnO3 is electrochemically active, in contrast to the parent bulk-Li2MnO3, is because in the nanomaterial the tunnels, in which the Li ions reside, are held apart by Mn ions, which act as a pseudo ‘point defect scaffold’. The Li ions are then able to diffuse, via a vacancy driven mechanism, throughout the nanomaterial in all spatial dimensions while the ‘Mn defect scaffold’ maintains the structural integrity of the layered structure during charging. Our findings reveal that oxides, which comprise cation disorder, can be potential candidates for electrodes in rechargeable Li-ion batteries. Moreover, we propose that the concept of a ‘point defect scaffold’ might manifest as a more general phenomenon, which can be exploited to engineer, for example, two or three-dimensional strain within a host material and can be fine-tuned to optimize properties, such as ionic conductivity.Item Proceedings of the 27th International Conference on Information Visualisation (IV 2023), Tampere, Finland, 25-28 July 2023(2023-07) Banissi, E; Siirtola, H; Ursyn, A; Pires, J; Datia, J; Nazemi, N; Kovalerchuk, B; Andonie, R; Nakayama, M; Mabakane, Mabule SThis collection of papers on this year's information visualization forum, compiled for the 27th conference on Information Visualization incorporating the following: Artificial Intelligence analytics, machine-, deep-learning, and Learning Analytics - IV2023, advocates that a new conceptual framework will emerge from information-rich disciplines like the Humanities, Psychology, Sociology, Business of everyday activities as well as the science-rich disciplines. To facilitate this, IV2023 provides the opportunity to resonate with many international and collaborative research projects, lectures, and panel discussions from distinguished speakers that channel how this new framework conceptually and practically has been realized. This year's theme is enhanced further by AI's impact on all aspects of life and learning analysis of today's multifaceted and data-rich environment. Joining us in this search are some 70-plus researchers who reflect and share a chapter of their thoughts with fellow researchers. The papers collected, peer-reviewed by the international reviewing committee, reflect the vibrant state of information visualization, analytics, applications, and results of researchers, artists, and professionals from more than 25 countries. It has allowed us to address the scope of visualization from a much broader perspective as we step into the age of AI. Each contributor to this conference has added a new view and thoughts that challenge our beliefs and further encourage our adventure of innovation.Item Using digital forensics for Android smartphone devices to aid criminal investigations(2024-03) Agenbag, S; Henney, A; Pieterse, HeloiseIn the past decade, there has been an exponential adoption and ownership of smartphones by billions of users worldwide. However, as smartphone usage increases, criminals have taken advantage of them for illicit or criminal purposes. In criminal investigations, smartphone data has become an invaluable source of information. This study focuses on constructing a snapshot of Android-operated smartphone data to assist investigators in answering critical investigative questions. A thorough review of the literature with regard to the use of smartphone evidence in criminal cases, with the goal of emphasising the investigative phase and the supportive role of mobile data evidence in guiding investigations will be performed. In order to identify additional persons of interest and develop a thorough understanding of the case, the methodology will entail analysing user profiles, smartphone usage patterns, communication logs, application usage, geographic lookups, and device interactions. By conducting a thorough examination of relevant literature, designing a suitable model, and executing a case study, the study intends to offer valuable perspectives on the creation of timelines or visual representations derived from smartphone data. The results of this study will contribute to improving the efficacy of mobile forensics in assisting investigators and facilitating the use of Android-operated smartphone data as supporting evidence in criminal investigations.