Firs-principles investigation of ZrCo and its hydrides

The electronic structures of Zr₈Co₈ and its hydrides have been systematically investigated using the first-principles calculation based on density functional theory. Additionally, the influence of the Ti and Hf doping on the atomic bonding properties of Zr₈Co₈ and its hydrides (Zr₇HfCo₈, Zr₇HfCo₈H, Zr₁₆Co₁₅HfH₄₈, Zr₇TiCo₈, Zr₇TiCo₈H, and Zr₁₆Co₁₅TiH₄₈ compounds) were also studied to provide new insights into the hydrogenation of Zr₈Co₈. The Ti and Hf atoms were occupied the Zr position in the ZrCo alloy, while they were occupied the Co position in the Zr₁₆Co₁₆H₄₈ system. Ti and Hf doping could achieve the purpose of anti-disproportionation. Ti and Hf could weak the Zr–Co bond for the improvement of the hydrogenation performance of Zr₈Co₈, and the covalence of the Co–H bond was higher than that of the Zr–H bond. The existence of a Co–H covalent bond in the crystal is conducive to the hydrogen absorption of Zr₈Co₈ to form Zr₁₆Co₁₆H₄₈. Inhibition of Co–H interaction during Zr₈Co₈ hydrogenation can accelerate the formation of Zr₈Co₈H for the improvement of its hydrogenation performance.     

Hydrogen wettability in carbonate reservoirs: Implication for underground hydrogen storage from geochemical perspective

Hydrogen has been considered as a promising renewable source to replace fossil fuels to meet energy demand and achieve net-zero carbon emission target. Underground hydrogen storage attracts more interest as it shows potential to store hydrogen at large-scale safely and economically. Meanwhile, wettability is one of the most important formation parameters which can affect hydrogen injection rate, reproduction efficiency and storage capacity. However, current knowledge is still very limited on how fluid-rock interactions affect formation wettability at in-situ conditions. In this study, we thus performed geochemical modelling to interpret our previous brine contact angle measurements of H₂-brine-calcite system. The calcite surface potential at various temperatures, pressures and salinities was calculated to predict disjoining pressure. Moreover, the surface species concentrations of calcite and organic stearic acid were estimated to characterize calcite-organic acid electrostatic attractions and thus hydrogen wettability. The results of the study showed that increasing temperature increases the disjoining pressure on calcite surface, which intensifies the repulsion force of H₂ against calcite and increases the hydrophilicity. Increasing salinity decreases the disjoining pressure, leading to more H₂-wet and contact angle increment. Besides, increasing stearic acid concentration remarkably strengthens the adhesion force between calcite and organic acid, which leads to more hydrophobic and H₂-wet. In general, the results from geochemical modelling are consistent with experimental observations that decreasing temperature and increasing salinity and organic acid concentration increase water contact angle. This work also demonstrates the importance of involving geochemical modelling on H₂ wettability assessment during underground hydrogen storage.     

Numerical simulation of the influence of confined multi-point ignited H2–O2 mixture on the propagation of shock waves towards a deformable plate

The study of shock wave propagation in a detonation chamber is of great importance as a part of the plate forming process. Investigations related to the effects of premixed gas detonation on the deflection of a plate require in-depth examination. An Eulerian-Lagrangian numerical simulation is conducted using the space-time conservation element and solution element method of LS-DYNA software to study the effect of confined multi-point ignited gaseous mixture on the dynamic response of thin plates clamped at the end of a combustion chamber. The FSI couples a Lagrangian finite element solver with a Eulerian fluid solver in a 2D space with detailed chemistry of H₂–O₂ mixture. The solution contains the detonation wave propagation through the combustion chamber and its interaction with the plate. The influence of variation in the multi-point ignition locations and combustion chamber dimensions on the pressure history and plate deflection is studied. To verify the model, a comparison with the experimental study is carried out using an adjustable model representative of the real experiment. The verified model is used to link the evolution of plate shape with the arrival time and intensity of shock waves within the chamber. It is found that a longer distance between the ignition point and the plate intensifies the ultimate deflection of the plate. In addition, a fairly large combustion area employed in a direction rather than transverse to the plate surface is unable to influence the ultimate deformation of the plate.     

Predictive process mapping for laser powder bed fusion: A review of existing analytical solutions

One of the main challenges in the laser powder bed fusion (LPBF) process is making dense and defect-free components. These porosity defects are dependent upon the melt pool geometry and the processing conditions. Power-velocity (PV) processing maps can aid in visualizing the effects of LPBF processing variables and mapping different defect regimes such as lack-of-fusion, under-melting, balling, and keyholing. This work presents an assessment of existing analytical equations and models that provide an estimate of the melt pool geometry as a function of material properties. The melt pool equations are then combined with defect criteria to provide a quick approximation of the PV processing maps for a variety of materials. Finally, the predictions of these processing maps are compared with experimental data from the literature. The predictive processing maps can be computed quickly and can be coupled with dimensionless numbers and high-throughput (HT) experiments for validation. The present work provides a boundary framework for designing the optimal processing parameters for new metals and alloys based on existing analytical solutions.     

Techno-economic assessment of hydrogen refueling station: A case study in Croatia

Hydrogen refueling station (HRS) capacity and location depend on the users, which makes it difficult to select the most favorable option before potential users are actually identified. As in Croatia, at least for now, there are no hydrogen users, this study considers a wide range of HRS capacities and their different configurations. These include hydrogen production and charging station within one existing wind farm in Croatia or both nearby the users, the hydrogen production within the wind farm and the charging station nearby the users, while hydrogen is delivered to the station with a tube trailer, and configuration of hydrogen production within the wind farm with a mobile charging station in case of several users in different locations. Each HRS configuration is evaluated by the obtained levelized cost of hydrogen depending on the capital, and operation and maintenance costs within the HRS techno-economic analysis provided.     

Ferulic acid and EGCG alter the structural characteristics of ovalbumin and its application in mineral loading

This study aims to fabricate mineral-loading nanocarriers using natural materials. The interaction patterns between ovalbumin (OVA) and four water-soluble polyphenols, namely ferulic acid (FA), (-)-Epigallo-catechin 3-gallate (EGCG), gallic acid (GA) and epicatechin (EC), were investigated. Results showed that the optimised conditions for preparing stable OVA–polyphenol complexes are at the OVA–polyphenol ratio of 4:1 at pH 6, under which OVA–FA and OVA–EGCG showed the highest stability and mineral-loading capacity among four OVA–polyphenol complexes. The fluorescence results indicated that the addition of EGCG and FA induced a significant fluorescence quenching to OVA. The interaction between OVA and polyphenols involved hydrogen bonding, hydrophobic interaction and electrostatic interaction. Fourier transform infrared spectroscopy (FTIR) analysis suggested that both FA and EGCG enhanced the stability and orderliness of the structure of OVA. The transmission electron microscopy images also exhibited the spherical structure of OVA after the addition of FA and EGCG. Furthermore, scanning electron microscope–energy dispersive X-ray spectrum results suggested that OVA–FA and OVA–EGCG complexes were better mineral carriers than OVA–GA and OVA–EC. This study may serve as the theoretical support for the promising application of OVA in the fabrication of mineral-loading nanocarriers in functional food and pharmaceutic.     

Anchor plate bearing capacity in flexible mesh facings

This work addresses the problem of the loading capacity of an anchor plate coupled with a steel wire mesh in soil retaining applications. The interaction mechanism between the flexible mesh facing, the underlying soil layer and the plate is studied starting from the results of several laboratory punch tests involving both the plate and the mesh only, and the whole soil-mesh-plate system. The experimental tests have been reproduced by adopting a 3D discrete element model where also the wire mesh is discretized as an assembly of interconnected nodal particles. The interaction between these particles is ruled by elasto-plastic tensile force–displacement laws in which a distortion is introduced in a stochastic manner to account for the wires’ geometrical irregularities. The mesh model is then validated with reference to a set of punch tests in which the shape and size of the punching element as well as the nominal wire diameter were varied. Subsequently, the model is extended to a punch against soil test configuration permitting an insight into the nontrivial local mechanism between the mesh facing and the underlying granular layer. The good agreement between the numerical predictions and the experimental observations at the laboratory scale allowed us to extend the model towards more realistic field conditions for which the role of the mesh panel boundary conditions, the mesh mechanical properties, the soil mechanical properties and the anchor plate geometry is investigated.     

Evaluation of back-calculated elastic moduli of unreinforced and geocell-reinforced unbound granular material from full-scale field tests

This paper presents a field-scale experimental track over a poor subgrade with an unreinforced section and a geocell-reinforced section subjected to in-situ performance tests. Plate load tests and Benkelman beam tests were carried out distributed in several unreinforced and reinforced layers. The objective was to: (1) examine the variability of the elastic modulus of unbound granular material (UGM) due the influence of its thickness and the presence of poor subgrade in its base, (2) evaluate the modulus improvement factor (MIF) generated by the geocell reinforcement in the UGM and (3) verify the most appropriate condition to apply the MIF to transport infrastructure design. The results showed that there is a significant influence of the thickness of the UGM layer on its elastic modulus when the layer is supported directly over a soft subgrade. The MIF values obtained in field suggest that its determination is mostly related to the UGM maximum elastic modulus rather than its decreased values (by virtue of poor subgrade or reduced thicknesses), and that the analytical formulation presented for MIF calculation has good predictive capability to be applied to pavement design.     

Finite element limit analysis of load-bearing performance of reinforced slopes using a non-associated flow rule

This paper presents a numerical study on the load-bearing performance of reinforced slopes under footing load using a finite element limit analysis (FELA) method where a non-associated flow rule is assumed in the analysis. The method was validated against results from full-scale model tests and a limit equilibrium (LE) analytical method. A series of parametric analyses was subsequently carried out to examine the influences that the soil dilation angle, footing location, and reinforcement design (i.e. length, tensile strength, and vertical spacing) could have on the load-bearing performance of reinforced slopes. Results indicate that dilation angle has a significant influence on the predicted magnitudes of bearing capacity, slope deformation, and mobilized reinforcement load. The predicted values of bearing capacity using the FELA are smaller than those from the Meyerhof's analytical method for unreinforced semi-infinite foundation, especially for larger friction angle values. Additionally, the ultimate bearing capacity of the slope and its corresponding horizontal deformation increase with the reinforcement tensile strength. Finally, the slip planes under the applied footing load are found to be y-shaped and primarily occur in the upper half of the slope.