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Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.
Unique cocoon- and rod-shaped alpha-phase ferric oxide, hematite (α-Fe2O3) is prepared by a simple, scalable and surfactant-free chimie douce synthesis. The structure and morphology is confirmed by x-ray diffraction, field-emission scanning electron microscopy and high-resolution transmission electron microscopy. The electrochemical properties of α-Fe2O3 anodes are investigated using cyclic voltammetry, galvanostatic charge-discharge cycling and electrochemical impedance spectroscopy. The mesoporous α-Fe2O3 exhibited an initial discharge capacity >1741 mAh/g with excellent cycling performance and rate capabilities. The solvent used for the preparation of α-Fe2O3 plays a key role in determining the morphology of the materials, which greatly influenced its electrochemical properties.
Zinc oxide (ZnO) nanomaterial is a superior material for photoanode. However, the different reaction concentrations, growth time and reaction vessel have influences on the structure and morphology of ZnO, and and ultimately have a bearing on the performance of solar cells. In this article, we used the hydrothermal method for the preparation of ZnO nanostructure. For avoiding direct contact of electrolyte with fluorine-doped tin oxide conducting glass, and decrease the recombination probabilities, we used titanium tetrachloride pretreatment. For obtaining flower-like ZnO nanostructure that was composed of smaller diameter ZnO nanorods, we fabricated a smaller-particle seed layer prior to growing ZnO nanostructure. For the sake of getting the best performances of solar cells, we examined the various effects of different deposition cycles on the performance of the solar cells. We discovered that when the deposition cycles increased, short-circuit current density, open-circuit voltage, fill factor and conversion efficiency all increased. But when the deposition exceeded 9 cycles, the values of all the parameters decreased. When the deposition cycle is 9, the conversion efficiency is 1.156%.
The success of polyolefins is governed to a large extent by the development of robust and versatile catalysts offering excellent morphology control. This review highlights the major evolution steps made in the polyolefin catalyst systems in terms of productivity and possibilities to control the molecular architecture of both polypropylene and polyethylene. Starting from the initial TiCl3-types, the continuous improvement of the Ziegler-Natta catalysts in terms of performance and cost is the major factor behind their wide market penetration. On the other hand, metallocene and the other “single-site” catalysts enable an unprecedented fine-tuning of chain microstructure by ligand design. In this article, special emphasis is placed on the influence of catalyst type on polymer structure characteristics such as molecular weight distribution, stereoregularity, and comonomer distribution and, ultimately, on the end-use properties of polyolefins. It is the excellent balance among price, performance, and processability that will further strengthen the position of polyolefins as a dominant class of materials in the polymer industry.
The future of polyolefin-based materials and the opportunities for further research and development in Ziegler-Natta catalysis are discussed. Thorough control of polymer microstructure and architecture ensured by modern olefin polymerization catalysts and processes warrants further progress in fundamental and applied research for many years to come.
Two new organic dyes, WS-2.1 and WS-2.2—derivatives of the known dye WS-2—are computationally designed using a recently developed approach with a broad absorption peak at around 775 nm in acetonitrile for WS-2.2 versus 610 nm for WS-2. The red shift includes a significant contribution due to vibrations and is not reproduced by standard computational methods. The oxidation and reduction potentials of the dye render it well suited for use in dye-sensitized solar cells.
Although aliphatic polyketones built from carbon monoxide and olefins have not yet found widespread application in industry and everyday life, this material has great potential, as its properties can be tuned, almost boundlessly, to desired traits or values. For example, the melting temperature and the phase transition temperatures can be varied largely, therefore making it possible to design a polymeric material with adjustable properties. Regardless of its feasibility for replacing common commodity polymers such as polypropylene or polyethylene in some special utilization areas, we want to highlight some aspects for the great potential of aliphatic polyketones as a functional material in drug delivery, bioengineering, optical devices, and other applications.
Over the past three decades, the combination of inorganic-nanoparticles and organic-polymers has led to a wide variety of advanced materials, including polymer nanocomposites (PNCs). Recently, synthetic innovations for attaching polymers to nanoparticles to create “hairy nanoparticles” (HNPs) has expanded opportunities in this field. In addition to nanoparticle compatibilization for traditional particle–matrix blending, neat-HNPs afford one-component hybrids, both in composition and properties, which avoids issues of mixing that plague traditional PNCs. Continuous improvements in purity, scalability, and theoretical foundations of structure–performance relationships are critical to achieving design control of neat-HNPs necessary for future applications, ranging from optical, energy, and sensor devices to lubricants, green-bodies, and structures.
Rare earth Pr-doped cadmium oxide (CdO) powders with various Pr contents (0–2.0 at.%) were synthesized by a coprecipitation process and characterized by x-ray diffraction, field emission scanning electron microscopy, and UV-vis spectrophotometry. The experimental results indicate that Pr doping led to a decrease of average particle size and change of optical property. The CdO powder with Pr content 0.5 at.% show a maximum Eg decrease of about 3.6% and an absorbance increase of about 8.26%. This variation is explained by the available band gap narrowing models and variations in lattice parameter and density with Pr content.
Recent advances in polymerization of allyl and diallyl monomers catalyzed by homogeneous Ziegler-Natta catalysts are reviewed. Zirconocene catalysts are effective for copolymerization of ethylene or propylene with Al-masked allyl monomers, as well as homopolymerization of allylsilanes. Phosphine-sulfonate Pd complexes promote the copolymerization of ethylene with various polar allyl monomers, in the absence of a masking agent. Late transition metal catalysts promote stereoselective cyclopolymerization of diallyl monomers having various polar functional groups. The cyclopolymerization of alkyl-substituted diallyl monomers by Pd diimine complexes affords the polymer having alternating oligomethylene and trans-1,2-cyclopentene groups.