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Material Science Innovation and Modelling ( Research Focus Area)

 

MaSIM aims at becoming a leading research and development centre in the area of  materials, metal initiatives and nanotechnology initiatives for solving problems not only in the province but nationally and regionally. The strategic aim is to create an enabling environment for the realization of strategic objectives of the South African government by supporting long-term advanced materials, Nano science, nanotechnology and renewable energy/modeling research; developing human capital and supporting infrastructure in the province. This will be achieved by conducting fundamental and applied trans-disciplinary research and develop innovative methods. This entity intends to achieve the following: (a) bring about maximum human capital, sustainable economic growth and improved quality of life ; (b) enhance South Africa’s knowledge – generation capacity in order to produce world class research outputs and assist in turning some of the advanced findings into innovative products and processes; (c) develop appropriate human capital for science, technology and innovation to meet the needs of the society and (d) to build and train the next generation of researchers and enable technology development and transfer as well as knowledge interchange.

 

The objective of the  MATERIAL SCIENCE INNOVATION & MODELLING (MaSIM) is to strengthen and allow for effective coordination, alignment and also streamlining of the research goals and interest of the researchers in the faculty. It is against this background and aligning with the relevant and specific provincial and national / international priorities that we are concentrating on the following subthemes namely :

 

SUBTHEME (A):

Electrochemistry, kinetics, adsorption, thermodynamics of corrosion prevention in materials –extensive researches on corrosion inhibition in different media using electrochemical, weight loss, hydrogen evolution and thermometric methods will be investigated. Plant extracts, polymers and synthetic organic and inorganic compounds will be used as corrosion inhibitors for surface coatings. The use of ionic liquids as corrosion inhibitors is currently being exploited because of their green chemistry properties and applications.  Application of conducting polymers in biosensors. The application of conducting polymers and polymer nanocomposites for corrosion protection will also be studied in this focus area.

Chemistry and Physics of Materials, Colloids and Surface Chemistry (Naturally occurring colloids-exudates gums), novel aspects of solid state chemistry and material science majoring in thin film deposition of materials / compounds with electronic/spintronic application like manganates, cobaltates and double perovskites using nebulized spray pyrolysis and advanced thin film deposition techniques and characterization using XRD, EDAX, SEM, resistivity, magnetization and magneto resistance studies. Crystallization kinetics of the thin films/industrial applications. To investigate the chemistry and physics of surfaces and interfaces. Research will be focused on the synthesis and the physical and chemical characterization of ultrathin films. The research will also involve the use of organic monolayers and polymer films in chemical and biochemical sensors in basic research as well as in applied projects together with industry.

Semiconductor physics, preparation and characterization of luminescent materials will be carried out. Research into photonic materials, biphotonics and optoelectronics. Optical materials and coatings and their properties – semiconductors etc; thin film growth and characterization; sol gel synthesis of ceramics and nanoparticles and nanocomposites; with respect to chemical approaches for the generation of electronic and opto-electronic materials. Fabrication of electronic devices for very high frequency applications. Thermodynamics and excess molar volume studies of solvents and their mixtures will also be investigated in this research entity.

 

SUBTHEME(B):

                Biomaterials, synthesis and application of nanomaterials / nano-particles and sensors in corrosion prevention and water purification / treatment.

 In this research entity, we are interested in looking at some of the key applications of nanotechnology namely energy conversion, storage and distribution, chemical applications, environment remediation, sensor applications, water purification , long-term research with generic applications and risk associated with use of nanoparticles. The research in this area will be carried out by looking at (i) research and development of nanoparticle characterization methods (b) exposure evaluation methods for nanoparticles (c) hazard evaluation methods for manufactured nanoparticles (d) a framework for risk evaluation management (e) use of nanotechnology for water purification and (f) use of nanotechnology for sensor applications. Toxicity of nanoparticles and effects on microbial activity with respect to water will be studied. Research into the health and environmental risks of nanomaterials cannot be ignored. As an important future technology, nanotechnology presents an opportunity for positively influencing economic development in the long term through intensive research and the effective translation of the research results into innovative products. In many areas it is currently not possible to assess the toxicological and ecotoxicological risks associated with this emerging technology. Nanotechnology is increasingly in the public eye. It is expected that the importance of nanotechnology will continue to increase and that workers, consumers and the environment will be exposed to an increasing extent. Hence, there is a need to monitor the development of the new technology, to weigh up the opportunities and risks in a transparent process and compare them with established technologies. 

                Since exposure of humans and the environment, the toxicological properties and risks cannot yet be evaluated, the need to conduct further investigations and close gaps in knowledge by means of research and assessment activities is therefore necessary. Similar to technology-oriented research, in safety research, too, there are demands for a shift away from pure fundamental research and a new orientation which enables the translation of the results into risk-oriented and comprehensive assessments (or recommendations for measures) and the covering of the relevant toxicological and ecotoxicological end points. As a matter of principle, it is therefore necessary that the toxicological and ecotoxicological studies that are to be performed can be utilized in regulatory toxicology. In addition, the goal is to achieve a balance between in vitro and in vivo methods, which is influenced to a large extent by the validity of the in vitro methods. To achieve this, a validation of the in vitro methods by in vivo methods is required. However, consideration will also be given to the fact that nanoscale particles are not entirely new. Natural and unintentionally produced particles of this size have long been entering the environment and resulting in the exposure of humans and the environment.

                Since nanotechnology is a cross-cutting subject, there is an obvious need to examine, the extent to which nano-specific aspects and particularities have to be considered in the various areas of chemicals assessment and management. The following research projects and support initiatives will be considered to be particularly urgent for the common needs of occupational health, consumer protection and environmental protection.  For the purpose of high-level structuring, the research and work areas will be assigned to various topics namely:

1. Identification of nanomaterials and characterization of the physico-chemical properties, determination of the chemical reactivity

2.  Exposure of workers and consumers (oral, dermal, inhalative), development of measurement methods

3. Exposure of environment (development of measurement methods for the use of nanomaterials in the environment, life-cycle analyses and exposure scenarios, accumulation and persistence etc.)

4.  Improvement of the comparability and standardization of the studies on toxicology/ecotoxicology and the behaviour of nanomaterials in the environment

5. Toxicological assessment of nanomaterials (test methods: in vitro, in vivo, epidemiology/occupational medicine, relevant end points, kinetics, effect mechanisms etc.)

6. Toxicological test strategies and risk-assessment procedures (formation of groups, SAR)

7.  Ecotoxicological assessment of nanomaterials (test methods, effect hypotheses, relevant end points etc.)

8. Ecotoxicological test strategies and risk-assessment procedures (formation of groups, QSAR, intelligent test strategy)

9. Risk management ,  Information and communication (handling aids, safety data sheets, training of workers)

 

SUBTHEME (C):  

                Renewable energy resources e.g solar energy applications on materials. The system that has been under development consists of a Solar Energy monitoring Unit (SERMU), a Solar Energy Concentrating Unit (SECU), a Solar Energy Receiver Unit (SERU), a Thermal Energy Storage Unit (TESU) and a Thermal energy Utilization Unit (TEUU).  Although our initial focus had been on the development of small scale concentrating solar thermal energy systems with heat storage for domestic food preparation, the sustainable energy experimentation laboratory (SEEL) will provide a test-bed for multidisciplinary studies. The construction of a working system will require also choice of appropriate materials (synthesis of phase change materials [PCM] which requires an in depth knowledge of Applied Chemistry and Material Science. The modeling of the TESU will require a study of flow in porous media. Another area of interest for this research entity is electronics which include electronic circuits and mixed signal integrated circuit design, communication systems and signal processing (controlling QoS in integrated services networks, optical networks, digital signal processing, VLSI architectures and algorithms for signal processing and image processing) and solid state electronics. This includes microelectronic materials and devices, semiconductor device fabrication and characterization, sensor design and development for environmental and biological applications, microwave devices and antennas; neural methods and design verification, communication theory, modulation and detection of high speed wireless, wireless networking and satellite communications; digital signal processors and their applications to communication and signal processing.

 

SUBTHEME (D):  

                Computer Modeling and Simulation / Quantum chemical / molecular modeling and theoretical studies of compounds used for corrosion inhibition using density functional theory (DFT) and other semi-empirical methods. Material theory, modeling and simulation of structural defects. This theme will involve namely:

-Theoretical and experimental understanding of molecular adhesion - The structural and chemical changes occurring at surfaces and interfaces in presence of water films or corrosive electrolytes are studies by means of state of the art spectroscopic and microscopic tools. This experimental approach is complemented by Density Functional Theory calculations to reveal the processes taking place at the molecular level. The aim is to build up a methodology where the experimental and theoretical studies will be applied synergistically to adhesion and corrosion related questions such that the experimental results open up new realistic questions for the theoretical calculations and theory will provide new insights for the interpretation of the experimental observations.

1. Interface Chemistry and Interface Electrochemistry - Interfacial processes and interface chemistry are of increasing importance for aspects of synthesis and properties of functional composite materials. Our mission is to develop in-situ spectroscopic, microscopic and electrochemical techniques for the analysis of interfacial structures, forces, and processes. We combine these analytical techniques with computational chemistry. Moreover, our interdisciplinary research considers thin nanocomposite films and monolayer synthesis, synthesis and aims at the design of new functionalities in thin films on engineering materials.

2. Nanostructured Surfaces and Interfaces –

3. Functionality und Stability of Polymer/Oxide/Metal-Interfaces and Self-Healing Processes

4. In-situ optical Spectroscopy at interfaces- to gain fundamental understanding of adsorption/desorption and adhesion/de-adhesion processes on metal/metal oxide surfaces. This research priority covers a broad selection of systems with different levels of complexity. Investigations aim to bridge the molecular level mechanistic understanding of surface/interface processes with the macro-scale phenomena observed at a technical level. This is accomplished by combination of studies on model single crystalline surfaces, polycrystalline thin films and complex technical substrates. Along with the substrates, the complexity of the polymeric phase is treated in the same way.

5. The use of applied modeling and its applications to materials science modeling and simulations, fluid mechanics, colloidal phenomena and bioseparations, multiphase systems, porous media and its modeling ; Representation Theory of Finite Groups, Character Tables of Extension. Groups, Clifford-Fischer Matrices, Presentations of Group Extensions. Coding and application of Finite Groups to Combinatorial Designs and Finite Geometries. Symmetries and conservation laws, Group Classification, Approximate symmetries, Stochastic Finance, applications of differential equations to other fields. The computer modeling and simulation core competency will depend on two key attributes namely, the wide range of software applications from environment and health to materials and electronics and strong foundation in applied mathematics.  The Applied Mathematics research interests are closely linked with emphasis on ordinary, partial and functional differential equations and related areas like bifurcation, perturbation, stability theories and dynamic systems; mathematical biology concerning cellular and neural modeling, ecology, epidemics, genetics, physiology and population dynamics. The Computational science research includes operating systems for high performance computing, heterogeneous computing and scientific computing. Design and analysis of algorithms for computational biology, bioinformatics and bio molecular data storage.

 

 

Some Publications of the Research Focus Area

 

  1. Taner Arslan, Fatma Kandemirli ,  Eno E. Ebenso, Ian Love and Hailemichael Alemu (2009) Quantum chemical studies on the corrosion inhibition  of some  sulphonamides on mild steel in acidic medium . Corrosion Science (ELSEVIER SCIENCE) 51 (1): 35 – 47

  2.  S.A. Umoren, E.E.Ebenso and O.Ogbobe (2009) Synergistic effect of halide ions and polyethylene glycol on the corrosion inhibition of aluminium in alkaline medium.  Journal Of Applied Polymer Science (WILEY-INTERSCIENCE,USA) 113:  3533 -3543

  3. Nnabuk O. Eddy, Udo J. Ibok, Eno E. Ebenso, Ahmed El Nemr and ElSayed H.El Ashry (2009) Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics.  Jour. Of Molecular Modelling (SPRINGER PUBLISHERS) 15: 1085 – 1092.

  4. Fatma Kandemirli, Taner Arslan, Nevzat Karadayi, Eno E. Ebenso and Baybars Koksoy (2009) Synthesis and theoretical study of 5- methoxyisatin-3-(N-cyclohexyl)thiosemicarbazone and its Ni(II) and Zn (II) complexes.   Jour. Of Molecular Structure (ELSEVIER SCIENCE, HOLLAND) 938: 89 – 96

  5. N.O.Eddy and E.E. Ebenso (2010) Corrosion inhibition and adsorption properties of ethanol extract of Gongronema latifolium on mild steel in H2SO4 .

          Pigment And Resin Technology (EMERALDINSIGHT, UK).  39(2): 77 – 83.

  1. Eno E. Ebenso, Taner Arslan, Fatma Kandemirli , Necmettin Caner, Ian Love  (2010) Quantum chemical studies of some rhodanine azosulpha drugs as corrosion inhibitors for mild steel in acidic medium.  Int. Jour. Of Quantum Chemistry (WILEY-INTERSC, USA). 110 (5): 1003 – 1018

  2. Eno E. Ebenso, Taner Arslan, Fatma Kandemirli, Ian Love, Cemil Ogretir, Murat Saracoglu and Saviour A. Umoren (2010) Theoretical studies on some sulphonamides as on corrosion inhibitors for mild steel in acidic medium.   Int. Jour. Of Quantum Chemistry (WILEY-INTERSC.,USA). 110(5) : 2614 – 2636.            

  3. Nnabuk O. Eddy,  Eno E. Ebenso  and Udo J. Ibok (2010) Adsorption, synergistic effect and Quantum chemical studies on ampicillin and halides  for the corrosion of mild steel in H2SO4  .  Jour. Of Applied Electrochemistry (SPRINGER PUBLISHERS)  40(2): 445 – 456

  4. E. I. Ating, S. A. Umoren, I.I. Udousoro, E. E. Ebenso and A.P. Udoh (2010) Leaves extract of Ananas Sativum as green corrosion inhibitor for aluminium in HCl. Green Chemistry Letters & Reviews (TAYLOR &FRANCIS PUB.) 3 (2); 61 – 68

                Green Chemistry Letters and Reviews – One of the Top 10 Downloaded 2010 Articles -  http://www.tandf.co.uk/journals/pdf/freeaccess/tgcl.pdf

  1. Nnabuk O. Eddy and Eno E. Ebenso   (2010) Quantum chemical studies on the inhibition potentials of some penicillin compounds for the corrosion of mild steel in  0.1M HCl. Jour. Of Molecular Modelling (SPRINGER PUBLISHERS) 16; 1291 – 1306.

  2. Eno E. Ebenso , David A. Isabirye and Nabuk O. Eddy (2010) Adsorption and  Quantum chemical studies on the inhibition potentials of some thiosemicarbazides for the corrosion of mild steel in acidic medium. International Journal Of Molecular Sciences (MDPI)  11; 2473 – 2498.

  3. I.B. Obot, N.O. Obi- Egbedi, S.A. Umoren and E. E. Ebenso (2011) Adsorption and kinetic studies  of fluconazole for the corrosion of aluminium in HCl solution. Chemical Engineering Comm. 198; 711 – 725.

  4. P.A. Thomas, B.B. Marvey and E. E. Ebenso (2011) Metathesis of fatty acid ester derivatives in 1,1-dialkyl and 1,2,3 – trialkyl imidazolium type ionic liquids. International Journal Of Molecular Science 12(6); 3989 – 3997

  5.  A.K. Singh, S.K. Shukla, M.A. Quraishi and E. E. Ebenso (2012) Investigation of the adsorption characteristics of MIDX as corrosion inhibitor at mild steel/sulphuric acid interface. Journal Of Taiwanese Inst. Of Chemical Engineers 43: 463 – 472.

  6.  Eno E. Ebenso, Mwadham M. Kabanda, Taner Arslan, Murat Saracoglu, Fatma Kandemirli, Lutendo C. Murulana, Ashish K. Singh, Sudhish K. Shukla, B. Hammouti, K.F. Khaled, M.A. Quraishi, I.B. Obot, N.O. Eddy (2012) Quantum chemical investigations on quinoline derivatives as effective corrosion inhibitors for mild steel in acidic medium. International Journal Of Electrochemical Science 7: 5643 - 5676.

  7. Mwadham M Kabanda , Lutendo C. Murulana , Muzaffer Ozcan, Faruk Karadag, Ilyas Dehri, I.B. Obot, Eno E. Ebenso (2012) Quantum chemical studies on the corrosion inhibition of mild steel by some triazoles and benzimidazole derivatives in acidic medium.  International Journal of Electrochemical Science 7: 5035 - 5056.

  8. Eno E. Ebenso, Mwadham M. Kabanda, Lutendo C. Murulana, Sudhish K. Shukla and Ashish K. Singh (2012) Electrochemical and quantum chemical investigation of some azine and thiazine dyes as potential corrosion inhibitors for mild steel in hydrochloric acid solution.

          Industrial and Engineering Chemistry Research. 51 (39) : 12940–12958

  1. Lutendo C. Murulana, Ashish K. Singh, Sudhish K. Shukla, Mwadham M. Kabanda and Eno E.Ebenso (2012) Experimental and quantum chemical studies of some bis (trifluoromethyl-sulfonyl) imide imidazolium-based ionic liquids as corrosion inhibitors for mild steel in hydrochloric acid solution.

        Industrial and Engineering Chemistry Research. 51 (40) : 13282–13299

  1. P.C. Okafor, V.E. Ebiekpe, C.F. Azika, G.E. Egbung, E.A. Brisibe and E.E. Ebenso (2012)   Inhibitory action of Artemisia annua extracts and artemisinin on the corrosion of mild steel in H2SO4 solution.  International Journal Of Corrosion (Article ID 768729) (2012); 1- 8

  2. Ambrish Singh, Eno E. Ebenso and M.A. Quraishi (2012) Corrosion inhibition of Carbon steel in HCl solution by some plant extracts.  

         International Journal Of Corrosion (Article ID 897430) (2012); 1- 20

  1. Peter C. Okafor, Eno E. Ebenso, Ali Y. El-Etre, and Mumtaz Ahmad Quraishi (2012) Green Approaches to Corrosion Mitigation,

         International Journal of Corrosion Volume 2012 (2012), (Article ID 908290); 1-2

  1.  Green Approaches to Corrosion Mitigation : Guest Editors: Peter C. Okafor, Eno E. Ebenso, Ali Y. El-Etre, and Mumtaz Ahmad Quraishi (2012)

          International Journal of Corrosion Volume 2012 (2012), 88 pages.

  1.  Ambrish Singh, J.N. Avyaya, Eno. E. Ebenso, M. A. Quraishi (2013) Schiff’s base derived from a  pharmaceutical drug Dapsone (DS) as a new and effective corrosion inhibitor for mild steel in hydrochloric acid.   Research On Chemical Intermediates. 39(2): 537-551

  2.  Ashish Kumar Singh, Shagufta Khan, Aditya Singh, S. M. Quraishi, M. A. Quraishi, Eno E. Ebenso (2013) Inhibitive effect of Chloroquine towards corrosion of mild steel in hydrochloric acid solution. Research On Chemical Intermediates. 39 (3) ; 1191-1208

  3. Ashish Kumar Singh, Eno E. Ebenso (2013) Ceforanide: A new and efficient corrosion inhibitor for mild steel in hydrochloric acid solution.

          Research On Chemical Intermediates 39 (4); 1823-1831

  1. I.B. Obot , N.O. Obi-Egbedi , E.E. Ebenso , A.S. Afolabi ,  E.E Oguzie (2013) Experimental, quantum calculations and molecular dynamic simulations of corrosion inhibition properties of 2-(6-methylpyridin-2-yl)oxazolo[5,4 f][1,10]phenanthroline on mild steel.

           Research On Chemical Intermediates 39(5): 1927 – 1948

  1. Mwadham M Kabanda and Eno Ebenso (2013) Structures, Stabilization Energies and Binding Energies of Quinoxaline---(H2O)n, Quinoxaline Dimer and Quinoxaline---Cu Complexes. A Theoretical Study

          Journal of Physical Chemistry. A,  117 (7) ;1583–1595

 

 

 

For more Information:  Contact :

 

Prof. Eno E.  EBENSO   PhD., FRSC, Pr.Sci.Nat.

(Professor of Physical Chemistry)

Director, MaSIM Research Focus Area

Faculty of Agriculture, Science & Technology

North-West University (Mafikeng Campus),

Private Bag X2046,

Mmabatho 2735, South Africa

Email: Eno.Ebenso@nwu.ac.za

 
 
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