Materials Literature
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A parameter-free DFT/CCSD(T) correction scheme is proposed for precise calculations (close to CCSD(T) accuracy) of weakly bound molecular solids. The correction scheme has been tested for solid benzene and graphite. The CCSD(T)/CBS correction to planewave DFT calculations reproduces the experimentally determined latti…
Nanoscience and nanotechnology are closely intertwined subjects that are attracting ever-increasing attention, both in the scientific world and in the marketplace. Major developments in growth and synthesis methods mean that atoms can nowadays be manipulated in a controlled fashion to produce novel properties that are…
We present here a recent development of a generalized coarse-grained model for use in molecular simulations. In this model, interactions between coarse-grained particles consist of both van der Waals and explicit electrostatic components. As a result, the coarse-grained model offers the transferability that is lacked…
This article aimed to model the effects of raw material properties and roller compactor operating parameters (OPs) on the properties of roller compacted ribbons and granules with the aid of principal component analysis (PCA) and partial least squares (PLS) projection. A database of raw material properties was establis…
Dopamine oxidation products such as H2O2 and reactive quinones have been held responsible for various toxic actions of dopamine, which have implications in the aetiopathogenesis of Parkinson's disease. This study has shown that N-acetylcysteine (0.25-1 mm) is a potent scavenger of both H2O2 and toxic quinones derived…
An uranium phosphate fluoride with a unique pentameric secondary building unit is prepared under hydrothermal conditions with UO2(NO3)2 x 6H(2)O, PF6(-) and 4,4'-bipyridine; the single-crystal structure is determined.
The consideration of hydrogen as a fuel for next generation low emissions gas turbines raises a number of challenges and potential benefits relative to the combustion system. The present work examines the use of a micro-mixing injection strategy for hydrogen as a means to achieve rapid mixing and inherent flexibility…
Based on analysis of the current–time curve and observation of surface morphology including top, cross-section, bottom and substrate views by scanning electron microscopy (SEM), a new growth, dissolution–breakdown model, of self-organized titania nanotube arrays is presented. By this model, many phenomena raised durin…
In 1999, as the only inland petroleum refinery in South Africa was reaching capacity, Sasol gained approval of a semi-synthetic jet fuel (SSJF) for civil aviation to augment production and meet the growing demand for jet fuel at the airport in Johannesburg. Prior to this, all jet fuel had to be refined from petroleum…
The highly energetic compound 1,3,5-triaminoguanidinium dinitramide (1) was prepared in high yield (82%) according to a new synthesis by the reaction of potassium dinitramide and triaminoguanidinium perchlorate. The heat of formation was calculated in an extensive computational study (CBS-4M). With this the detonation…
During the solidification/growth of single crystal blades and vanes, defects in the form of both high angle boundaries and low angle boundaries occasionally form.High angle boundaries (HAB) often result in rejection of a casting.Low angle boundaries (LAB) are tolerated within production casting to a certain extent.LAB…
In this work a combined molecular dynamics simulation and dynamically corrected transition-state theory (dcTST) study was performed to investigate the effect of interpenetration (catenation) on hydrogen diffusion in metal-organic frameworks (MOFs) as well as their relationships. The results on 10 isoreticular MOFs (IR…
High and unique gas and hydrocarbon adsorption in a highly stable guest-free microporous metal-organic framework constructed on rigid aliphatic ligands, H(2)bodc and ted, is reported in this work.
Dicyanovinyl-substituted compounds as electron transport materials are rarely studied, especially oligomers. A new series of fluorene or carbazole-based and dicyanovinyl-capped oligomers consisting of benzene or thiophene segments were synthesized using the Stille coupling reaction and their physical properties were i…
Hydrothermal reactions of freshly synthesized Cu(OH)2, 4,4′-bipyridine/1,3-bis(4-pyridyl)propane, dilute HCl/isophthalic acid yielded two 3D metal–organic hybrid networks with CuI2(μ4-Cl) chain or tetrameric mixed-valence CuI2CuII2(μ3-Cl)2cluster as secondary building units. They have chiral moganite-type (mog) topolo…
Crystal structures having distinct structural motifs (0-D, 1-D, 2-D), are reported—the results of reactions of ortho-substituted phenylamines with cadmium halide salts. The aim of the study was to control the size and dimensionality of Cd(II) halide assemblies by changing the steric demands of the ortho substituents.…
Hydrothermal reaction of La(NO(3))(3), NaHCO(3) and H(3)L (H(3)L = pyrazole-3,5-dicarboxylic acid) gives a 3D metal-organic framework with a dynamic porous property.
A Prussian blue (PB) film was deposited on a glassy carbon (GC) electrode by cyclic voltammetry in the presence of the cationic surfactant cetyltrimethylammonium bromide (CTAB). The electrode thus formed showed 4-fold enhancements in redox current and charge values in pure KCl electrolyte as well as greater stability…
A water-soluble cavitand was shown to form 1:1 complexes with a series of acyclic and cyclic aliphatic carboxylic acids. Isothermal titration calorimetry was used to determine the standard molar enthalpy change (ΔH°) and binding constant (K a), and hence the Gibbs free energy (ΔG°) and entropy (ΔS°) change for the dif…
The iron loss in flux-switching permanent magnet (FSPM) machine is investigated by the finite element method in this paper. Since the permanent magnets in a FSPM machine are on the stator, rather than on the rotor as in the conventional PM machines, the iron loss exists not only in the stator but also in the rotor, wh…