Conveners
Material Science: I
- Cornie van Sittert (North-West University)
Material Science: II
- Eric van Steen (Catalysis Insititute, Department of Chemical Engineering, University of Cape Town)
Material Science: III
- George Amolo (Technical University of Kenya, Nairobi)
Material Science: Material Science
- Eric Maluta (University of Venda)
Prof.
Richard Catlow
(Department of Chemistry, University College London)
04/12/2017, 11:00
Materials Science & Physics
Invited talk (plenary/keynote)
Modelling and simulation are now essential and increasingly important techniques in materials science. We aim to show the scope and challenges of the current field by reviewing recent work of the UK High End Computing Materials Chemistry Consortium. We will describe recent applications using both force-field and electronic structure techniques to key functional materials, including catalytic...
Dr
Cecil Ouma
(North West University)
04/12/2017, 11:30
Materials Science & Physics
Talk
The past decade has witnessed unprecedented advances in ab initio modelling of material properties. These advances have largely been attributed in part to algorithm refinements within codes implementing standard ab initio approaches such as density functional theory (DFT) and also to the advances made in high performance computing. It is thus now possible to model systems that were...
Mr
Mulatedzi Gandamipfa
(University of Limpopo)
04/12/2017, 11:50
Materials Science & Physics
Talk
The increasing demand for powering systems of portable electronic devices and zero-emission vehicles stimulates research towards high energy and high voltage systems is a challenge. Given these exciting properties, it becomes necessary not only to synthesize such solid-state and molecular systems but also to model their properties at an appropriate size and time scale. In this work we have...
Mr
Mahmoud Mahmoud
(The University of the Witwatersrand)
04/12/2017, 12:10
Materials Science & Physics
Talk
Effect of pressure on structural, electronic, mechanical, and Dynamical properties of ReSe 2 has been investigated using the first-principles calculations.These calculations are based on density functional theory and were performed using the generalized gradient approximation with the empirical van der Waals correction. The calculated lattice parameters ReSe2 under effect of pressure are...
Dr
Eric Maluta
(University of Venda)
04/12/2017, 13:30
Materials Science & Physics
Invited talk (plenary/keynote)
Theoretical and computational studies of doped TiO2 polymorphous can contribute to a deeper understanding of dye sensitized solar cells. These solar cells represent a promising approach to a direct conversion of sunlight into electrical energy at low cost and with high efficiency. The light adsorption occurs in dye molecules adsorbed on a highly porous structure of TiO2 film [1-2]. The problem...
Mr
Francis Opoku
(Department of Applied Chemistry, University of Johannesburg)
04/12/2017, 14:00
Materials Science & Physics
Talk
Mr
Sandile Mamba
(UKZN)
04/12/2017, 14:20
Materials Science & Physics
Talk
Mr
Cliffton Masedi
(CSIR/UL)
04/12/2017, 14:40
Materials Science & Physics
Talk
Recent rechargeable batteries are mainly based on conventional lithium intercalation chemistry, using lithium transition metal oxides as cathode material with typical capacities of 120-160 mA.h/g. The low energy density and/ or high cost of these cathode materials have limited their large scale production and application in Li ion batteries. Exploration of new cathode materials is consequently...
Dr
George Amolo
(Technical University of Kenya)
05/12/2017, 11:00
Materials Science & Physics
Talk
With the recent scenario of affordable computers with large RAM and storage capabilities as well as the availability of high performance computing facilities, research in materials science using ab initio techniques has rapidly grown. The research focus has now gradually shifted from fundamental science investigations to properties of materials that have applications in environmental...
Dr
Aniekan Ukpong
(UKZN)
05/12/2017, 11:20
Materials Science & Physics
Talk
Theoretical and computational analysis of the magnetotransport properties and spin-transfer torque field-induced switching of magnetization density in vertically-stacked multilayers is presented. Atom-resolved magnetic moments and spin-transfer torques are computed at finite bias within linear response approximation to the spin-density reformulation of the van der Waals density functional...
Mr
Pierre Cilliers
(Catalysis Insititute, Department of Chemical Engineering, University of Cape Town)
05/12/2017, 11:40
Materials Science & Physics
Talk
Mr
Olaide Wahab
(Department of Applied Chemistry, University of Johannesburg, P. O. Box 17011, Doornfontein Campus, 2028, Johannesburg, South Africa)
05/12/2017, 12:00
Materials Science & Physics
Poster
Prof.
Eric van Steen
(Catalysis Insititute, Department of Chemical Engineering, University of Cape Town)
06/12/2017, 11:00
Computational Chemistry
Invited talk (plenary/keynote)
Langmuir was awarded the Nobel prize in 1932 for his contribution to surface chemistry, a field of utmost importance technically seeing that over 70% of all chemicals are produced in a surface-catalysed reaction. He proposed a bold theory on the adsorption of molecules at surfaces, on which basis the rate of heterogeneously catalysed reactions are typically described. The fundamental...
Dr
Francois van Heerden
(Necsa)
06/12/2017, 11:30
Materials Science & Physics
Talk
The IAEA (International Atomic Energy Agency) Cooperative Research Project (CRP) 2026, entitled "Benchmarks of Computational Tools against Experimental Data on Fuel Burnup and Material Activation for Utilization, Operation and Safety Analysis of Research Reactors", provides a valuable opportunity to validate calculations tools against quality experimental data. As part of this multi-national...
Victor Yu
(Duke University)
06/12/2017, 11:50
Materials Science & Physics
Talk
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large-scale molecular and materials simulations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We present a unified software...
Dr
Peace Mkhonto
(University of Limpopo (MMC))
06/12/2017, 12:10
Materials Science & Physics
Talk
The adsorption of heterocyclic collectors such MBT, MBO and MBI on pyrite mineral surface are paramount in order to establish understanding on the floatation reactivity that may be applicable in a wide range of sulphide minerals. This study explores the heats of adsorption of heterocyclic collectors onto pyrite mineral surfaces. The computed heat of adsorption energies of collectors indicated...
