Quantum Modelling of AgHMoO4, CsHMoO4 and AgCsMoO4 Chemistry in the Field of Nuclear Power Plant Safety

In a major nuclear accident, the released fission products (FPs) and the structural materials are likely to influence the transport of iodine in the reactor coolant system (RCS) of a pressurized water reactor (PWR). So far, the thermodynamic data on cesium and silver species used to estimate the magnitude of FP release show some discrepancies, data are scarce and not reliable. For this reason, it is crucial to review the thermodynamic values related to cesium and silver materials. To this end, we have used state-of-the-art quantum chemical methods to compute the formation enthalpies and entropies of AgHMoO₄, CsHMoO₄, and AgCsMoO₄ in the gas phase. Different quantum chemical methods have been investigated (DFT and CCSD(T)) in order to predict the geometrical parameters and the energetics including the correlation energy. The geometries were optimized with TPSSh-5%HF method, followed by a single point calculation of the total electronic energies using the CCSD(T) wave function method. We thus propose with a final uncertainty of about 2 kJmol⁻¹ standard enthalpies of formation of AgHMoO₄, CsHMoO₄, and AgCsMoO₄.

Mechanical, Thermal and Biodegradable Properties of Bioplast-Spruce Green Wood Polymer Composites

Environmental and sustainability concerns push the industries to manufacture alternative materials having less environmental impact. The Wood Plastic Composites (WPCs) produced by blending the biopolymers and natural fillers permit not only to tailor the desired properties of materials but also are the solution to meet the environmental and sustainability requirements. This work presents the elaboration and characterization of the fully green WPCs prepared by blending a biopolymer, BIOPLAST® GS 2189 and spruce sawdust used as filler with different amounts. Since both components are bio-based, the resulting material is entirely environmentally friendly. The mechanical, thermal, structural properties of these WPCs were characterized by different analytical methods like tensile, flexural and impact tests, Thermogravimetric Analysis (TGA), Differential Scanning Calorimetry (DSC) and X-ray Diffraction (XRD). Their water absorption properties and resistance to the termite and fungal attacks were determined in relation with different wood filler content. The tensile and flexural moduli of WPCs increased with increasing amount of wood fillers into the biopolymer, but WPCs became more brittle compared to the neat polymer. Incorporation of spruce sawdust modified the thermal properties of polymer: The degradation, cold crystallization, and melting temperatures shifted to higher temperatures when spruce sawdust was added into polymer. The termite, fungal and water absorption resistance of WPCs decreased with increasing wood amount in WPCs, but remained in durability class 1 (durable) concerning fungal resistance and quoted 1 (attempted attack) in visual rating regarding to the termites resistance except that the WPC with the highest wood content (30 wt%) rated 2 (slight attack) indicating a long term durability. All the results showed the possibility to elaborate the easy injectable composite materials with adjustable properties by incorporation of BIOPLAST® GS 2189 and spruce sawdust. Therefore, lightweight WPCs allow both to recycle wood industry byproducts and to produce a full ecologic material.

Steel Dust as a Coating Agent for Iron Ore Pellets at Ironmaking

Cluster formation is an essential phenomenon during direct reduction processes at shaft furnaces. Decreasing the reducing temperature to avoid this problem can cause a significant drop in throughput. In order to prevent sticking of pellets, a coating material basically inactive under the reducing conditions prevailing in the shaft furnace, should be applied to cover the outer layer of the pellets. In the present work, steel dust is used as coating material for iron ore pellets to explore dust coating effectiveness and determines the best coating conditions. Steel dust coating is applied for iron ore pellets in various concentrations. Dust slurry concentrations of 5.0-30% were used to have a coated steel dust amount of 1.0-5.0 kg per ton iron ore. Coated pellets with various concentrations were reduced isothermally in weight loss technique with simulated gas mixture to the composition of reducing gases at shaft furnaces. The influences of various coating conditions on the reduction behavior and the morphology were studied. The optimum reduced samples were comparatively applied for sticking index measurement. It was found that the optimized steel dust coating condition that achieve higher reducibility with lower sticking index was 30% steel dust slurry concentration with 3.0 kg steel dust/ton ore.

A Simplified, Fabrication-Friendly Acoustophoretic Model for Size Sensitive Particle Sorting

In Bulk Acoustic Wave (BAW) microfluidics, the throughput of particle sorting is dependent on the complex interplay between the geometric configuration of the channel, the size of the particles, and the properties of the fluid medium, which therefore calls for a detailed modeling and understanding of the fluid-particle interaction dynamics under an acoustic field, prior to designing the system. In this work, we propose a simplified Bulk acoustophoretic system that can be used for size dependent particle sorting. A Finite Element Method (FEM) based analytical model has been developed to study the dependence of particle sizes on channel parameters, and the sorting efficiency in a given fluid medium. Based on the results, the microfluidic system has been designed to take into account all the variables involved with the underlying physics, and has been fabricated using an additive manufacturing technique employing a commercial 3D printer, to generate a simple, cost-effective system that can be used for size sensitive particle sorting.

Impact of Fischer-Tropsch Wax on Ethylene Vinyl Acetate/Waste Crumb Rubber Modified Bitumen: An Energy-Sustainability Nexus

In an energy-intensive world, minimizing energy consumption is paramount to cost saving and reducing the carbon footprint. Improving mixture procedures utilizing warm mix additive Fischer-Tropsch (FT) wax in ethylene vinyl acetate (EVA) and modified bitumen highlights a greener and sustainable approach to modified bitumen. In this study, the impact of FT wax on optimized EVA/waste crumb rubber modified bitumen is assayed with a maximum loading of 2.5%. The rationale of the FT wax loading is to maintain the original maximum loading of EVA in the optimized mixture. The phase change abilities of FT wax enable EVA co-crystallization with the support of the elastomeric backbone of crumb rubber. Less than 1% loading of FT wax worked in the EVA/crumb rubber modified bitumen energy-sustainability nexus. Response surface methodology approach to the mixture design is implemented amongst the different loadings of FT wax, EVA for a consistent amount of crumb rubber and bitumen. Rheological parameters (complex shear modulus, phase angle and rutting parameter) were the factors used as performance indicators of the different optimized mixtures. The low temperature chemistry of the optimized mixtures is analyzed using elementary beam theory and the elastic-viscoelastic correspondence principle. Master curves and black space diagrams are developed and used to predict age-induced cracking of the different long term aged mixtures. Modified binder rheology reveals that the strain response is not linear and that there is substantial re-arrangement of polymer chains as stress is increased, this is based on the age state of the mixture and the FT wax and EVA loadings. Dominance of individual effects is evident over effects of synergy in co-interaction of EVA and FT wax. All-inclusive FT wax and EVA formulations were best optimized in mixture 4 with mixture 7 reflecting increase in ease of workability. Findings show that interaction chemistry of bitumen, crumb rubber EVA, and FT wax is first and second order in all cases involving individual contributions and co-interaction amongst the components of the mixture.

Synthesis and Characterization of Nickel and Sulphur Sensitized Zinc Oxide Structures

The use of nanostructured semiconducting material to catalyze degradation of environmental pollutants still receives much attention to date. One of the desired characteristics for pollutant degradation under ultra-violet visible light is the materials with extended carrier charge separation that allows for electronic transfer between the catalyst and the pollutants. In this work, zinc oxide n-type semiconductor vertically aligned structures were fabricated on silicon (100) substrates using the chemical bath deposition method. The as-synthesized structures were treated with nickel and sulphur. X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy were used to characterize the phase purity, structural dimensions and elemental composition of the obtained structures respectively. Photoluminescence emission measurements showed a decrease in both the near band edge emission as well as the defect band emission upon addition of nickel and sulphur with different concentrations. This was attributed to increased charger-carrier-separation due to the presence of Ni-S material on ZnO surface, which is linked to improved charge transfer during photocatalytic reactions.