A theoretical study of the ability of 2D monolayer Au (111) to activate gas molecules

The adsorption and activation of gas molecules are investigated substantially in solid-gas heterogeneous catalysis. Here we investigated the interaction between gas molecules and unique two-dimensional monolayer Au (111) structure using density functional theory. It is found that CO₂, H₂O, N₂ and CH₄ molecules are weakly adsorbed on the surface with the adsorption energies between ?0.150 and ?0.250 eV due to van der Waals interaction. While CO, NO, NO₂, and NH₃ molecules are adsorbed more stably with the adsorption energies between ?0.300 and ?0.470 eV. Especially, the bond length of CO is stretched by 0.038 Å and the bond angle of NO₂ is obviously enlarged by 10.460°. The activation originates from the rearrangement of molecule orbitals and the orbitals hybridization between the partial orbitals of gas molecules and Au-5d orbitals. The fundamental analyses of adsorption mechanism and electronic properties may provide guidance for the applications of two-dimensional monolayer metal catalysis.PACSnumbers 73.22.-f, 73.61.-r     

Laser beam melting of aluminum alloys with hull-core build strategy by using an initial meso-scale simulation

Laser beam melting (LBM) of aluminum alloys is gaining a wide popularity in different industrial applications as an alternative technology for the production of individual and complex parts. A long build time and the high amount of experimental work for optimizing or finding new process parameters are two of the current challenges for reaching an industrial maturity. This paper proposes an efficient way to determine new process parameters for aluminum alloy aluminum-silicon10-magnesium with highest build-up rates by using a 3D finite element model on the mesoscopic level. High laser power in combination with the hull-core build strategy was used to increase the build-up rate without impairing the part accuracy. The influences of high laser power, laser diameter and scan speed on the melt pool were studied by using a thermal simulation of single laser tracks. Based on the simulation results the process window could be derived and was tested on a laser beam melting (LBM) system. The achieved reduction of the build time of up to 31 % without loss in part accuracy proved the novel approach for the prediction of the required process window as an efficient method to reduce costly and time-consuming experimental work.     

Factors influencing the use of artificial intelligence in government: Evidence from China

Some studies have discussed the potential and challenges related to the use of artificial intelligence (AI) in government. However, there are few empirical studies that have examined factors that influence the use of AI in government. By collecting policy documents and empirical data from the government, IT enterprises, and the public in China, we identified the influencing factors in the three stages of government adoption, implementation, and decision-making. The research results show that the influencing factors of government application of AI are different at different stages and with different stakeholders’ backgrounds.     

Ambient electrosynthesis of NH3 from N2 using Bi-doped CeO2 cube as electrocatalyst

The synthesis of ammonia (NH₃) from electrochemical nitrogen reduction reaction (NRR) under environmental conditions is a promising technology. Compared with the traditional artificial nitrogen fixation process by the Haber-Bosch process, electrochemical nitrogen reduction reaction (NRR) requires no harsh reaction conditions. In this work, we report that Bi-doped CeO₂ nanocubes show high NRR activity as electrocatalysts. The NH₃ yield of 17.83 μgh⁻¹ mg⁻¹_cat. and the Faradaic Efficiency (FE) of 1.61% at −0.9 V are achieved in 0.1 M Na₂SO₄. The performance is much higher than that for the traditional CeO₂ nanoparticles. The detailed analysis indicates that both the Bi doping and the cube morphology are critical for this encouraging NRR performance. The mechanism for improving NRR is further explored with first-principle calculations, demonstrating the importance of Bi-doping for performance enhancement.     

Effect of wind condition on unintended hydrogen release in a hydrogen refueling station

Ambient condition, especially the wind condition, is an important factor to determine the behavior of hydrogen diffusion during hydrogen release. However, only few studies aim at the quantitative study of the hydrogen diffusion in a wind-exist condition. And very little researches aiming at the variable wind condition have been done. In this paper, the hydrogen diffusion in different wind condition which including the constant wind velocity and the variable wind velocity is investigated numerically. When considering the variable wind velocity, the UDF (user defined function) is compiled. Characteristics of the FGC (flammable gas cloud) and the HMF (hydrogen mass fraction) are analyzed in different wind condition and comparisons are made with the no-wind condition. Results indicate that the constant wind velocity and the variable wind velocity have totally different effect for the determination of hydrogen diffusion. Comparisons between the constant wind velocity and the variable wind velocity indicate that the variable wind velocity may cause a more dangerous situation since there has a larger FGC volume. More importantly, the wind condition has a non-negligible effect when considering the HMF along the radial direction. As the wind velocity increases, the distribution of the HMF along the radial direction is not Gaussian anymore when the distance between the release hole and the observation line exceeds to a critical value. This work can be a supplement of the research on the hydrogen release and diffusion and a valuable reference for the researchers.     

Density functional theory study on dehydrogenation of methylcyclohexane on Ni–Pt(111)

Methylcyclohexane is a very promising liquid organic hydrogen carrier, but its dehydrogenation mechanism on Pt-based bimetallic catalysts is not yet clear. In order to understand the catalytic dehydrogenation of methylcyclohexane on Ni–Pt(111), DFT calculations were performed and the calculation results were compared with the corresponding values on Pt(111). It is shown that because the electronegativity of Ni atoms is less than that of Pt atoms, electrons transfer from Ni atoms to Pt atoms. Compared with Pt(111), the binding energy (the absolute value of the adsorption energy) of related species on Ni–Pt(111) surface was smaller, indicating that the binding strength between these species and the surface metal atoms on Ni–Pt(111) is weaker. In the stable adsorption configurations on Ni–Pt(111), almost all the metal atoms forming chemical bonds with the adsorbates were Pt atoms, indicating that Pt was the main active component. Although the actual catalytic reaction is more complicated, this study provided some insights into one of the important aspects.     

Real-time air monitoring of occupational exposures to particulate matter among hairdressers in Maryland: A pilot study

Hairdressers are exposed to particulate matter (PM), a known air pollutant linked to adverse health effects. Still, studies on occupational PM exposures in hair salons are sparse. We characterized indoor air PM concentrations in three salons primarily serving an African/African American (AA) clientele, and three Dominican salons primarily serving a Latino clientele. We also assessed the performance of low-cost sensors (uRAD, Flow, AirVisual) by comparing them to high-end sensors (DustTrak) to conduct air monitoring in each salon over 3 days to quantify work shift concentrations of PM_2.5, respirable PM (RPM), and PM₁₀. We observed high spatial and temporal variability in 30-min time-weighted average (TWA) RPM concentrations (0.18–5518 μg/m³). Readings for the uRAD and AirVisual sensors were highly correlated with the DustTrak (R² = 0.90–0.99). RPM 8-hour TWAs ranged from 18 to 383 µg/m³ for AA salons, and 9–2115 µg/m³ for Dominican salons. Upper 95th percentiles of daily RPM exposures ranged from 439 to 2669 µg/m³. The overall range of 30-min TWA PM_2.5 and PM₁₀ concentrations was 0.13–5497 and 0.36-,541 μg/m³, respectively. Findings suggest that hairdressers could be overexposed to RPM during an 8-hour shift. Additional comprehensive monitoring studies are warranted to further characterize temporal and spatial variability of PM exposures in this understudied occupational population.     

杭州湾南岸滩涂沉积物中HCHs与DDTs污染特征分析

摘 要：目的 了解六六六（hexachlorocyclohexanes,HCHs）与滴滴涕(dichloro diphenyl trichloroethanes,DDTs)在杭州湾南岸滩涂沉积物中的污染现状。方法 于2018年4月，采集杭州湾南岸地区4个采样点不同深度（0~80 cm）滩涂沉积物，利用气相色谱-串联质谱法（gas chromatography tandem mass spectrometry, GC-MS/MS）测定了该区域中HCHs与DDTs的含量，对其分布规律进行分析，使用共识沉积物质量基准法对其生态学风险进行了评估。结果 所有样品中均检出，HCHs与DDTs含量分别为4.20~6.24 μg/kg与3.37~4.73 μg/kg，主要以β-HCH、δ-HCH以及DDE为主，其污染主要来源于历史性工业品，整体污染处于较低水平；20.3%的沉积物样品中DDEs含量以及28.1%的样品DDTs总量介于阈值效应浓度(threshold concentration, TECs) 和可能效应浓度(probable effect concentration, PECs)之间。结论 杭州湾南岸沉积物中HCHs与DDTs的污染处于较低水平，具有较小的生态学风险。     

Inverse design of the thermal environment in an airplane cockpit using the adjoint method with the momentum method

Currently, the thermal environment in airplane cockpits is unsatisfactory and pilots often complain about a strong draft sensation in the cockpit. It is caused by the unreasonable air supply diffusers design. One of the best approaches to design a better cockpit environment is the adjoint method. The method can simultaneously and efficiently identify the number, size, location, and shape of air supply inlets, and the air supply parameters. However, the real air diffuser needed to design often have grilles, especially in the airplane cockpit, and the current method can only design the inlet as an opening. This study combined the adjoint method with the momentum method to directly identify the optimal air supply diffusers with grilles to create optimal thermal environment in an airplane cockpit (1) under ideal conditions and (2) with realistic constraints. Under the ideal conditions, the resulting design provides an optimal thermal environment for the cockpit, but it might not be feasible in practice. The design with realistic constraints provides acceptable thermal comfort in the cockpit, but it is not optimal. Thus, there is an engineering trade-off between design feasibility and optimization. All in all, the adjoint method with the momentum method can be effectively used to identify real air supply diffusers.