Rate equation theory for the hydrogenation kinetics of Mg-based materials

A uniform solid product layer normally assumed in the shrinking-core model cannot predict the kinetic transition behavior of the H₂ adsorption reactions. In this study, the concept of a uniform solid product layer has been replaced by that of the inward growth of solid products on the solid surface. A rate equation is established to calculate the inward growth of the solid product and was implemented into the shrinking-core model to calculate the H₂ adsorption kinetics for various shapes of Mg-based materials. The prediction accuracy of the developed model is verified from the detailed experimental data. To account for the external gas diffusion around the particle and the intraparticle gas diffusion, an analytical equation is derived using the Thiele modulus method. This model can be used to analyze various kinetic aspects and to analyze the effect of change in the particle microstructure on intraparticle diffusion.     

The effect of charge on the dihydrogen storage capacity of Sc2–C6H6

The effect of charge on the dihydrogen storage capacity of Sc₂–C₆H₆ has been investigated at B3LYP-D3/6-311G(d,p) level. The neutral system Sc₂–C₆H₆ can store 8H₂ with gravimetric density of 8.76 wt %, and one H₂ dissociates and bonds atomically on the scandium atom. The adsorption of 8H₂ on Sc₂–C₆H₆ is energetically favorable below 155 K. The atom-centered density matrix propagation (ADMP) molecular dynamics simulations show that Sc₂–C₆H₆ can adsorb 3H₂ within 1000 fs at 300K. Compared with Sc₂–C₆H₆, the charged systems can adsorb more hydrogen molecules with higher gravimetric density, and all the H₂ are adsorbed in the molecular form. The gravimetric densities of Sc₂–C₆H₆⁺ and Sc₂–C₆H₆²⁺ are 9.75 and 10.71 wt%. Moreover, the maximum adsorption of charged systems are favorable in wider temperature range. Most importantly, the ADMP-MD simulations indicate that Sc₂–C₆H₆²⁺ can adsorb 6 hydrogen molecules within 1000 fs at 300K. It can be found that the gravimetric density (6.72 wt%) of Sc₂–C₆H₆²⁺ still exceeds the target of US Department of Energy (DOE) under ambient conditions.     

Bond characteristics,vibrational spectrum and optimized microwave dielectric properties of chemically substituted NdNbO4

Coordination chemistry, bond state and vibrational spectrum of co-substituted microwave dielectric NdNb_1-x(Zr_0.5W_0.5)_xO₄ ceramics (x = 0.01∼0.05) were investigated. Raman spectra and XRD refinement showed a solid solution was formed. The compressed and elongated chemical bonds are responsible for the variations of crystal parameters and cell volume. Calculated chemical bond parameters indicated bond covalency, lattice energy and Nb-site bond energy act on the fluctuations of the permittivity, quality factor and temperature coefficient, respectively. Meanwhile, the infrared vibrational spectrum is fitted to quantify the contributions of observed IR mode to the intrinsic loss. Compact ceramic possesses excellent properties: ε_r ∼ 19.2, Q × f ∼ 55282 GHz and τ_f ∼ -11.36 ppm/°C with x = 0.04, at 1250°C.     

OWL‐based acquisition and editing of computer‐interpretable guidelines with the CompGuide editor

Computer‐Interpretable Guidelines (CIGs) are the dominant medium for the delivery of clinical decision support, given the evidence‐based nature of their source material. Therefore, these machine‐readable versions have the ability to improve practitioner performance and conformance to standards, with availability at the point and time of care. The formalisation of Clinical Practice Guideline knowledge in a machine‐readable format is a crucial task to make it suitable for the integration in Clinical Decision Support Systems. However, the current tools for this purpose reveal shortcomings with respect to their ease of use and the support offered during CIG acquisition and editing. In this work, we characterise the current landscape of CIG acquisition tools based on the properties of guideline visualisation, organisation, simplicity, automation, manipulation of knowledge elements, and guideline storage and dissemination. Additionally, we describe the CompGuide Editor, a tool for the acquisition of CIGs in the CompGuide model for Clinical Practice Guidelines that also allows the editing of previously encoded guidelines. The Editor guides the users throughout the process of guideline encoding and does not require proficiency in any programming language. The features of the CIG encoding process are revealed through a comparison with already established tools for CIG acquisition.     

A gradient boosting decision tree approach for insider trading identification: An empirical model evaluation of China stock market

Insider trading is a kind of criminal behavior in stock market by using nonpublic information. In recent years, it has become the major illegal activity in China’s stock market. In this study, a combination approach of GBDT (Gradient Boosting Decision Tree) and DE (Differential Evolution) is proposed to identify insider trading activities by using data of relevant indicators. First, insider trading samples occurred from year 2007 to 2017 and corresponding non-insider trading samples are collected. Next, the proposed method is trained by the GBDT, and initial parameters of the GBDT are optimized by the DE. Finally, out-of-samples are classified by the trained GBDT–DE model and its performances are evaluated. The experiment results show that our proposed method performed the best for insider trading identification under time window length of ninety days, indicating the relevant indicators under 90-days time window length are relatively more useful. Additionally, under all three time window lengths, relative importance result shows that several indicators are consistently crucial for insider trading identification. Furthermore, the proposed approach significantly outperforms other benchmark methods, demonstrating that it could be applied as an intelligent system to improve identification accuracy and efficiency for insider trading regulation in China stock market.     

In situ Raman spectroscopic study towards the growth and excellent HER catalysis of Ni/Ni(OH)2 heterostructure

The electrochemical water splitting to produce H₂ in high efficiency with earth-abundant-metal catalysts remains a challenge. Here, we describe a simple “cyclic voltammetry + ageing” protocol at room temperature to activate Ni electrode (AC-Ni/NF) for hydrogen evolution reaction (HER), by which Ni/Ni(OH)₂ heterostructure is formed at the surface. In situ Raman spectroscopy reveals the gradual growth of Ni/Ni(OH)₂ heterostructure during the first 30 min of the aging treatment and combined with polarization measurements, it suggests a positive relation between the Ni/Ni(OH)₂ amount and HER performance of the electrode. The obtained AC-Ni/NF catalyst, with plentiful Ni–Ni(OH)₂ interfaces, exhibits remarkable performance towards HER, with the low overpotential of only 30 mV at a H₂-evolving current density of 10 mA/cm² and 153 mV at 100 mA/cm², as well as a small Tafel slope of 46.8 mV/dec in 1 M KOH electrolyte at ambient temperature. The excellent HER performance of the AC-Ni/NF could be maintained for at least 24 h without obvious decay. Ex situ experiments and in situ electrochemical-Raman spectroscopy along with density functional theory (DFT) calculations reveal that Ni/Ni(OH)₂ heterostructure, although partially reduced, can still persist during HER catalysis and it is the Ni–Ni(OH)₂ interface reducing the energy barrier of H1 adsorption thus promoting the HER performance.     

Crystallographic characteristics and microwave dielectric properties of Ni-modified MgTa2O6 ceramics

Ni²⁺ modified MgTa₂O₆ ceramics with a trirutile phase and space group P4₂/mnm were obtained. The correlations between crystallographic characteristics and microwave dielectric performance of MgTa₂O₆ ceramics were systematically studied based on the chemistry bond theory (PVL theory) for the first time. The results indicate that the introduction of Ni²⁺ causes a change in polarizability and the Mg–O bond ionicity, which contributes to the variation of dielectric constant. Moreover, the lattice energy, and packing fraction, full width at half maximum of the Raman peak of Ta–O bond, as the quantitative characterization of crystallographic parameters, regulate the dielectric loss of MgTa₂O₆ ceramics in GHz frequency band. In addition, the study of sintering behavior shows that the densification and micromorphology are the crucial factors affecting the microwave dielectric performance. Typically, Ni²⁺ doping on the A-site of MgTa₂O₆ can effectively promote the Q × f values to 173,000 GHz (at 7.43 GHz), which ensures its applicability in 5G communication technology.     

Torsional statics of two-dimensionally functionally graded microtubes

A size-dependent governing equation is derived to investigate the torsional static behaviors of two-dimensionally functionally graded microtubes based on the modified couple stress theory. The shear modulus is assumed to vary along the tube’s length direction according to an exponential distribute function, and varies along the tube’s radius direction according to a power-law function. A generalized differential quadrature method is developed to determine the rotational angle and shear stresses. Some illustrative examples are given to investigate the effects of applied torques, the length scale parameter and various material compositions on the torsional angle and shear stresses.