Good dielectric performance and broadband dielectric polarization in Ag,Nb co-doped TiO2

Due to the demand of miniaturization and integration for ceramic capacitors in electronic components market, TiO₂-based ceramics with colossal permittivity has become a research hotspot in recent years. In this work, we report that Ag⁺/Nb⁵⁺ co-doped (Ag_1/4Nb_3/4)_xTi_1−xO₂ (ANTOx) ceramics with colossal permittivity over a wide frequency and temperature range were successfully prepared by a traditional solid–state method. Notably, compositions of ANTO0.005 and ANTO0.01 respectively exhibit both low dielectric loss (0.040 and 0.050 at 1 kHz), high dielectric permittivity (9.2 × 10³ and 1.6 × 10⁴ at 1 kHz), and good thermal stability, which satisfy the requirements for the temperature range of application of X9R and X8R ceramic capacitors, respectively. The origin of the dielectric behavior was attributed to five dielectric relaxation phenomena, i.e., localized carriers' hopping, electron–pinned defect–dipoles, interfacial polarization, and oxygen vacancies ionization and diffusion, as suggested by dielectric temperature spectra and valence state analysis via XPS; wherein, electron-pinned defect–dipoles and internal barrier layer capacitance are believed to be the main causes for the giant dielectric permittivity in ANTOx ceramics.     

Effect of micro-cracks on the in-plane electronic conductivity of proton exchange membrane fuel cell catalyst layers based on lattice Boltzmann method

Micro-cracks commonly occur on the catalyst layers (CLs) during the manufacturing of catalyst coated membranes (CCMs). However, the crack shape parameters effect on CLs in-plane (IP) electronic conductivity λ_s is not clear. In this work, the relationship between crack parameters and the λ_s is obtained based on the two-dimensional (2D) multiple-relaxation time (MRT) lattice Boltzmann method (LBM). The LBM numerical model is validated by the normalized λ_s experiment applied on three different home-made cracked CLs, and the parameter study focus on crack width, length, quantity and phase angle are carried out. The results show that the decrease of λ_s has different sensitivity |k| to the parameters above. The crack width has little effect on λ_s decrease, and the |k_w| is 0.038. However, crack arm length and quantity show more significant impact, which |k_l| and |k_N| are 0.753 and 0.725, respectively. The CLs with different crack propagation directions show significant anisotropy on λ_s, and a 53.53% decrease in λ_s is observed between 0° and 90° crack phase angle change. To manufacture a high electronic conductivity CL, crack initiation and migration mitigation are highly encouraged.     

Three-dimensional and anisotropic numerical analysis of a PEM fuel cell

In this study, the effects of cell temperature and relative humidity on charge transport parameters are numerically analyzed. In order to perform this analysis, three-dimensional and anisotropic numerical models are developed. The numerical models are integrated into the experimental values for anisotropic electrical conductivities, as depending on cell temperature and relative humidity, that were obtained from our previous study. The achieved results indicate that the values of current densities in the in-plane direction increase with increasing cell temperature and relative humidity, while the current densities reach a maximum in the rib regions for both the numerical model at the through-plane direction. The behaviors of electrolyte potentials are similar with changes in the cell temperature and relative humidity. In addition, the cathode electrical potentials in both the in-plane direction and through-plane direction do not change to a considerable amount with increasing cell temperature and relative humidity.     

Motion trajectory prediction model of hydrogen leak and diffusion in a stable thermally-stratified environment

The motion trajectory of hydrogen leakage is an essential safe issue for the application of hydrogen energy. A dimensionless fast-running motion trajectory prediction model is proposed to predict the dispersion characteristics of the buoyant jet of hydrogen leakage for the accident. The impact of different leakage angles, leakage velocity and thermal stratification of ambient air on hydrogen leakage behavior was analyzed. The new developed model was verified by experimental results in literatures. Leakage hydrogen can flow upwards freely in a uniform environment. However, it shows an oscillating trajectory at a certain height in a thermally stratified environment, which is so called “locking phenomenon”. The trajectory of hydrogen leakage is upward and hydrogen gathers at the top of the space to form stratification in a uniform environment, while the hydrogen leakage shows an oscillating trajectory at a certain height in a thermal stratification environment. With the increase of Froude number Fr, it shows that the stable height and maximum height of the leakage airflow have a trend of rising first and then falling in a thermally stratified environment. The findings are expected to give guidance in real-world situations, for example, a larger Fr value and a larger temperature gradient can lead to a decrease in the stable height in the thermally stratified environment. It is found that the fitting of the stable height with different temperature gradients satisfies the power function relationship. This work is expected to be helpful for reducing hydrogen leakage accumulation and explosion risk.     

Interface regulation effects on mechanical behavior of heterostructure Ti6Al4V/TiAl-based laminated composite sheets

Design of architectured composites with layered-ordered structure can solve the strength-toughness mismatch problem of structural materials. In the present study, heterostructure Ti6Al4V/TiAl laminated composite sheets with different thicknesses of interface layer and TiAl composite layer were successfully produced by hot-pressing technology. The effects of interface regulation and laminated structure on their mechanical properties, crack propagation, and fracture behavior were studied. The results indicated that compressive strength of the sheets increased with the decrease in interface thickness. Compressive strength of TiAl composite sheet with thicker composite layer reached 1481.55 MPa at the arrester orientation with sintering holding time of 40 min, which was 25.96% higher than that of the sheet obtained at 120 min. Analysis indicated that the interface area transferred stress through slip bands and through-interface cracks. Compressive strength at the divider orientation reached 1443.06 MPa, which was 45.78% higher than that of the sheet obtained at 120 min. In this case, the interface area transferred stress through slip bands and along-interface cracks. For TiAl composite sheets with thinner composite layer, compressive strength was further improved to 1631.01 MPa and 1594.66 MPa at the arrester and divider orientations with sintering holding time of 40 min, respectively. The ductile metal layer exerted a significant toughening effect. Both interface regulation and laminated structure transformation could enhance the hetero-deformation induced (HDI) strengthening and improve the comprehensive mechanical properties of the composite sheets.     

SLM printing of cermet powders: Inhomogeneity from atomic scale to microstructure

It is very challenging for 3D printing based on the selective laser melting (SLM) technology to obtain cermet bulk materials with high density and homogeneous microstructures. In this work, the SLM process of the cermet powders was studied by both simulations and experiments using the WC-Co cemented carbides as an example. The results indicated that the evolution of the ceramic and metallic phases in the cermet particle during the heating, melting and solidification processes were all significantly inhomogeneous from atomic scale to mesoscale microstructures. As a consequence, the microstructural defects were caused intrinsically in the printed bulk material. The formation and growth of the bonding necks between the particles were mainly completed at the later stage of laser heating and the early stage of solidification. Both simulations and experiments demonstrated that thin amorphous layers formed at the ceramics/metal interfaces. This work disclosed the mechanisms for the evolution from the atomic scale to microstructure during the SLM printing of cermet powders, and discovered the origin of the defects in the printed cermet bulk materials.     

Effect of PyC interface phase on the cyclic ablation resistance and flexural properties of two-dimensional Cf/HfC composites

Composites based on hafnium carbide and reinforced with continuous naked carbon fiber with and without PyC interface were prepared at low temperature by precursor infiltration and pyrolysis and chemical vapor deposition method. The microstructure, mechanical property, cyclic ablation and fiber bundle push-in tests of the composites were investigated. The results show that after three times ablation cycles, the bending strength of samples without PyC interface decreased by 63.6 %; the bending strength of samples with PyC interface only decreased by 37.8 %. The force displacement curve of the samples with PyC interface presented a well pseudoplastic deformation state. The mechanical behavior difference of two kinds of composites was due to crucial function of PyC interface phase including protection of fiber and weakening of fiber/matrix interface.     

Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Study on ice-melting performance of gradient gas diffusion layer in proton exchange membrane fuel cell

In this study, a three-dimensional model was established using the lattice Boltzmann method (LBM) to study the internal ice melting process of the gas diffusion layer (GDL) of the proton exchange membrane fuel cell (PEMFC). The single-point second-order curved boundary condition was adopted. The effects of GDL carbon fiber number, growth slope of the number of carbon fibers and carbon fiber diameter on ice melting were studied. The results were revealed that the temperature in the middle and lower part of the gradient distribution GDL is significantly higher than that of the no-gradient GDL. With the increase of the growth slope of the number of carbon fiber, the temperature and melting rate gradually increase, and the position of the solid-liquid interface gradually decreases. The decrease in the number of carbon fibers has a similar effect as the increase in the growth slope of the number of carbon fibers. In addition, as the diameter of the carbon fiber increases, the position of the solid-liquid interface gradually decreases first and then increases.