Search Results - "van Sittert, C. G. C. E."

Fabrication and Characterization of Silver−Polyvinyl Alcohol Nanocomposites by Mbhele, Z. H, Salemane, M. G, van Sittert, C. G. C. E, Nedeljković, J. M, Djoković, V, Luyt, A. S

“…The influence of silver (Ag) nanoparticles on the properties of poly(vinyl alcohol) (PVA) was investigated. The nanocomposite was prepared by mixing a…”
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Role of Intrinsic Factors of Polyimides in Glass Transition Temperature: An Atomistic Investigation by Ma, Xiaoru, Zheng, Feng, van Sittert, Cornelia G. C. E, Lu, Qinghua

“…Polyimides (PIs) are in high demand in the field of active matrix organic light-emitting diode displays because of their excellent heat resistance, chemical…”
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Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections by Ungerer, Marietjie J, Santos-Carballal, David, Cadi-Essadek, Abdelaziz, van Sittert, Cornelia G. C. E, de Leeuw, Nora H

“…Platinum is a noble metal that is widely used for the electrocatalytic production of hydrogen, but the surface reactivity of platinum toward water is not yet…”
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Interaction of SO2 with the Platinum (001), (011), and (111) Surfaces: A DFT Study by Marietjie J. Ungerer, David Santos-Carballal, Abdelaziz Cadi-Essadek, Cornelia G. C. E. van Sittert, Nora H. de Leeuw

“…Given the importance of SO2 as a pollutant species in the environment and its role in the hybrid sulphur (HyS) cycle for hydrogen production, we carried out a…”
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An atomistic molecular dynamic model to study the properties of LLDPE and wax by Mosoabisane, M. F. T., van Sittert, C. G. C. E., Luyt, A. S.

“…Wax is often physically mixed with linear low-density polyethylene (LLDPE) to form a new polymer material. However, the morphology of these materials has not…”
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Improved metathesis lifetime: chelating pyridinyl-alcoholato ligands in the second generation Grubbs precatalyst by du Toit, Jean I, Jordaan, Margaritha, Huijsmans, Carlijn A A, Jordaan, Johannes H L, van Sittert, Cornelia G C E, Vosloo, Hermanus C M

“…Hemilabile ligands can release a free coordination site "on demand" of an incoming nucleophilic substrate while occupying it otherwise. This is believed to…”
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Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy by Botha, Louise M, Santos-Carballal, David, Terranova, Umberto, Quesne, Matthew G, Ungerer, Marietjie J, Cornelia G C E van Sittert, de Leeuw, Nora H

“…The development of affordable bifunctional platinum alloys as electrode materials for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER)…”
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Interaction of H 2 O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections by Ungerer, Marietjie J, Santos-Carballal, David, Cadi-Essadek, Abdelaziz, van Sittert, Cornelia G C E, de Leeuw, Nora H

“…Platinum is a noble metal that is widely used for the electrocatalytic production of hydrogen, but the surface reactivity of platinum toward water is not yet…”
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Comparative experimental and modelling study of the thermal and thermo-mechanical properties of LLDPE/wax blends by Mosoabisane, Mafereka F. T., Luyt, Adriaan S., van Sittert, Cornelia G. C. E.

“…The interactions and morphology of molecules in a polymer blend influence the physical properties of the blend. However, little is known about the influence of…”
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Mixing thermodynamics and electronic structure of the Pt 1- x Ni x (0 ≤ x ≤ 1) bimetallic alloy by Botha, Louise M, Santos-Carballal, David, Terranova, Umberto, Quesne, Matthew G, Ungerer, Marietjie J, van Sittert, Cornelia G C E, de Leeuw, Nora H

“…The development of affordable bifunctional platinum alloys as electrode materials for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER)…”
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Synthesis and Application of Novel Ruthenium Catalysts for High Temperature Alkene Metathesis by Tegene T. Tole, Jean I. du Toit, Cornelia G. C. E. van Sittert, Johan H. L. Jordaan, Hermanus C. M. Vosloo

“…Four pyridinyl alcohols and the corresponding hemilabile pyridinyl alcoholato ruthenium carbene complexes of the Grubbs second generation-type…”
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Experimental and DFT investigation of the 1-octene metathesis reaction mechanism with the Grubbs 1 precatalyst by Jordaan, M., van Helden, P., van Sittert, C.G.C.E., Vosloo, H.C.M.

“…Using density functional theory (Accelrys DMol 3 GGA-PW91/DNP) and experimental techniques (NMR and GC/MSD) the metathesis of 1-octene in the presence of…”
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Catalytic dissociation of a water molecule on the (111) surfaces of Pt0.5Ni0.5 bimetal: Density functional theory (DFT) study by Botha, Louise M., Ungerer, Marietjie J., van Sittert, Cornelia G.C.E.

“…[Display omitted] •Alloying of Pt with Ni has an influence on the electronic structure and the catalytic properties of the bimetals.•Spin-polarised density…”
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Binary mixtures of polyethylene and oxidized wax: Dependency of thermal and mechanical properties upon mixing procedure by Mtshali, T. N., Van Sittert, C. G. C. E., Djoković, V., Luyt, A. S.

“…The influence of the preparation procedure on the thermal and mechanical properties of linear low‐density polyethylene (LLDPE)– and LDPE–oxidized wax blends…”
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Density functional theory molecular modelling and experimental particle kinetics for CO2–char gasification by Roberts, Mokone J., Everson, Raymond C., Domazetis, George, Neomagus, Hein W.J.P., Jones, J.M., Van Sittert, Cornelia G.C.E., Okolo, Gregory N., Niekerk, Daniel Van, Mathews, Jonathan P.

“…Experimental measurements and DFT atomistic modelling were conducted to elucidate the mechanisms for gasification chemistry of char with CO2 gas. The molecular…”
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Synthesis and structural investigation of mono- and dimetallic N-heterocyclic carbene complexes of group VII transition metals by Fraser, Roan, van Sittert, Cornelia G.C.E., van Rooyen, Petrus H., Landman, Marilé

“…N-heterocyclic carbene complexes of group VII transition metals (Mn and Re) were synthesized and the electronic and structural aspects theoretically…”
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Competitive Adsorption of H2O and SO2 on Catalytic Platinum Surfaces: a Density Functional Theory Study by Ungerer, Marietjie J., Santos-Carballal, David, van Sittert, Cornelia G.C.E., de Leeuw, Nora H.

“…ABSTRACT Platinum has been widely used as the catalyst of choice for the production of hydrogen in the hybrid sulphur (HyS) cycle. In this cycle, water (H2O)…”
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Geographical information system software as in-house chemical indexing database for catalyst screening of alkene metathesis catalysts by du Toit, Jean I., du Toit, Marié J., van Sittert, Cornelia G.C.E., Vosloo, Hermanus C.M.

“…[Display omitted] •Geographical Information System software as in-house chemoinformatics database.•Easy and quick catalyst screening within large databases for…”
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DFT modelling of tantalum pentafluoride extraction with phosphorus-based extractants – A molecular dynamics study by Ungerer, M.J., van Sittert, C.G.C.E., van der Westhuizen, D.J., Krieg, H.M.

“…Solvent extraction (SX) is a powerful method for both the separation and extraction of metals, resulting in high purity metals. The transition metals tantalum…”
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Thermodynamics of the Atomic Distribution in Pt3Pd2, Pt2Pd3 and their Corresponding (111) Surfaces by Meerholz, Kyle, Santos-Carballal, David, Terranova, Umberto, Falch, Anzel, van Sittert, Cornelia G.C.E., de Leeuw, Nora H.

“…ABSTRACT In this study, we have developed solid-state models of platinum and palladium bimetallic catalysts, Pt3Pd2 and Pt2Pd3, which are rapidly thermally…”
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