Yttrium doped covalent triazine frameworks as promising reversible hydrogen storage material: DFT investigations

Through Density Functional Theory (DFT) simulations, we have explored the possibility of yttrium (Y) doped Triazine (Covalent Triazine Frameworks i.e., CTF-1) to be a promising material for reversible hydrogen storage. We have found that Y atom strongly bonded on Triazine surface can adsorb at the most 7H₂ molecules with an average binding energy of ?0.33 eV/H₂. This boosts the storage capacity of the system to 7.3 wt% which is well above the minimum requirement of 6.5 wt% for efficient storage of hydrogen as stipulated by the US Department of Energy (DoE). The structural integrity over and above the desorption temperature (420 K) has been entrenched through Molecular Dynamics simulations and the investigation of metal-metal clustering has been corroborated through diffusion energy barrier computation. The mechanism of interactions between Y and Triazine as well as between H₂ molecules and Y doped Triazine has been explored via analyses of the partial density of states, charge density, and Bader charge. It has been perceived that the interplay of H₂ molecules with Y on Triazine is Kubas-type of interaction. The above-mentioned analysis and outcomes make us highly optimistic that Y doped Triazine could be employed as reversible hydrogen storage material which can act as an environmentally friendly alternate fuel for transport applications.     

Microstructure and mechanical properties of 3D-printed nano-silica reinforced alumina cores

Ceramic cores are an important component in the preparation of hollow turbine blades for aero-engines. Compared with traditional hot injection technology, 3D printing technology overcomes the disadvantages of a long production cycle and the difficulty in producing highly complex ceramic cores. The ceramic cores of hollow turbine blades require a high bending strength at high temperatures, and nano-mineralizers greatly improve their strength. In this study, nano-silica-reinforced alumina-based ceramic cores were prepared, and the effects of nanopowder content on the microstructure and properties of the ceramic cores were investigated. Alumina-based ceramic cores contained with nano-silica were prepared using the vat photopolymerization 3D printing technique and sintered at 1500 °C. The results showed that the linear shrinkage of ceramic cores first increased and then decreased as the nano-silica powder content increased, and the bending strength showed the same trend. The fracture mode changed from intergranular to transgranular. The open porosity and bulk density fluctuated slightly. The weight loss rate was approximately 20%. When the nano-silica content was 3%, the bending strength reached a maximum of 46.2 MPa and 26.1 MPa at 25 °C and 1500 °C, respectively. The precipitation of the glass phase, change in the fracture mode of the material, pinning crack of nanoparticles, and reduction of fracture energy due to the interlocking of cracks, were the main reasons for material strengthening. The successful preparation of 3D printed nano-silica reinforced alumina-based ceramic cores is expected to promote the preparation of high-performance ceramic cores with complex structures of hollow turbine blades.     

A computational approach to nutrition science reveals the dynamics of the protein content of human milk

To study the computational aspects of collecting available data in a systematically organized database is becoming a matter of urgency in Nutrition & Food Science. Indeed, major projects on developing big datasets have attempted to fill this gap, but so far with limitations on important facets of food composition such as its temporal variation and uncertainty quantification. The need for methodological data processing, from data acquisition, digital storage, statistics and visualization, via pattern recognition and modelling to prediction and optimization is key to make objective and knowledge-based decisions on scientific and technological issues for food industry, academy and regulation. This study aims to demonstrate the use of a recently developed database on the composition of human milk, the first and easily the most complex food in one's life. We show that the purpose-built ontology of the database, with novelties like considering the food composition as a temporal and stochastic response, can help to recognize patterns in the variation of its protein content.Industrial relevance textThis study highlights the need (i) for introducing ISO-like standards how to digitize food composition data; (ii) for computational methods to explore and utilize such databases to their full potentials.     

Microstructure and some properties of powder-pack borided Ti–5Mo–5V–8Cr–3Al alloy with special attention to the microstructure at the interface TiB/substrate

The borided layer was prepared on the surface of the Ti–5Mo–5V–8Cr–3Al alloy by powder-pack boriding at 1000°C-10h. SEM, EPMA and TEM were used to investigate the effects of alloying elements (Al, V, Mo and Cr) on the growth of TiB whiskers in the borided Ti–5Mo–5V–8Cr–3Al alloy. Wear properties of borided Ti–5Mo–5V–8Cr–3Al alloy were investigated using dry reciprocating friction tests. SEM results show that the thickness of boride layer in Ti–5Mo–5V–8Cr–3Al alloy is thinner than that in the Cp-Ti. This is attributed to the enrichment of alloying elements especially V in TiB/substrate by TEM, which hinders the diffusion of B atoms, thus resulting in the short and thick TiB whiskers in Ti–5Mo–5V–8Cr–3Al alloy. Borided Ti–5Mo–5V–8Cr–3Al alloy has the better wear resistance than as-received alloy.     

基于FLAC3D的破碎围岩巷道支护效果分析

为了解破碎围岩分别采用锚杆支护、锚喷支护以及锚喷+锚索耦合三种支护方式下的支护效果,进而为破碎围岩巷道选择合理的支护方式提供参考。通过借助FLAC^3D软件建立数值模型,分析不同支护条件下的破碎围岩巷道位移量、应力分布以及塑性区的时空演化特征。结果表明,采用锚喷+锚索耦合支护时,可以较好的控制巷道围岩的位移量、减小应力集中效应、缩小塑性区的影响范围。     

ZnO·2.7Al2O3 nanocomposite with high optical transparency

Here we report a transparent dual-phase ZnO·2.7Al₂O₃ ceramic. The composite is pore-free and consists of thin nanosheets with a spinel phase and a hexagonal phase, while the two phases match closely in both lattice and refractive index. Such features result in excellent optical transmittance (maximum value >80% in the visible spectrum) at comparable phase volume. This work may provide a new thought for the rational structural design of optical nanocomposites.     

Application of artificial neural network method to predict the breakage properties of PGE bearing chromite ore

In the present investigation, systematic grinding experiments were conducted in a laboratory ball mill to determine the breakage properties of low-grade PGE bearing chromite ore. The population balance modeling technique was used to study the breakage parameters such as primary breakage distribution (B_{i, j}) and the specific rates of breakage (S_i). The breakage and selection function values were determined for six feed sizes. The results stated that the breakage follows the first-order grinding kinetics for all the feed sizes. It was observed that the coarser feed sizes exhibit higher selection function values than the finer feed size. Further, an artificial neural network was used to predict breakage characteristics of low-grade PGE bearing chromite ore. The predicted results obtained from the neural network modeling were close to the experimental results with a correlation of determination R² = 0.99 for both product size and selection function.     

Fabrication of high-efficiency Yb:Y2O3 laser ceramics without photodarkening

High-efficiency Yb:Y₂O₃ laser ceramics were fabricated using the vacuum-sintering plus hot isostatic pressing (HIP) without sintering additives. High-purity well-dispersed nanocrystalline Yb:Y₂O₃ powder was synthesized using a modified co-precipitation method in-house. The green bodies were first vacuum sintered at a temperature as low as 1430°C and then HIPed at 1450°C. Finally, the samples were air annealed at 800°C for 10 h. Although no sintering aids were used, full density of the samples with excellent optical homogeneity and an inline transmission of 80% at 400 nm could be obtained. Moreover, photodarkening phenomenon was not detected in the ceramics. Preliminary laser experiment with the fabricated ceramics in a two-mirror cavity has demonstrated 32 W continuous-wave (CW) output at ∼1077 nm with an optical-to-optical conversion efficiency of 58.2%. To the best of our knowledge, this is so far the highest CW output power and optical-to-optical conversion efficiency achieved with the Yb³⁺-doped sesquioxide ceramics in a simple two-mirror cavity.