Ru surface density effect on ammonia synthesis activity and hydrogen poisoning of ceria-supported Ru catalysts

Evaluating the effect of metal surface density on catalytic performance is critical for designing high-activity metal-based catalysts.In this study,a series of ceria(CeCO_(2))-supported Ru catalysts(Ru/CeCO_(2))were prepared to analyze the effect of Ru surface density on the catalytic performance of Ru/CeCO_(2) for ammonia synthesis.For the Ru/CeCO_(2) catalysts with Ru surface densities lower than 0.68 Ru nm^(-2),the Ru layers were in close contact with CeCO_(2),and electrons were transferred directly from the CeCO_(2) defect sites to the Ru species.In such cases,the adsorption of hydrogen species on the Ru sites in the vicinity of 0 atoms was high,leading to a high ammonia synthesis activity and strong hydrogen poisoning.In contrast,the preferential aggregation of Ru species into large particles on top of the Ru overlayer resulted in the coexistence of Ru clusters and particles,for catalysts with a Ru surface density higher than 1.4 Ru nm^(-2),for which Ru particles were isolated from the direct electronic influence of CeCO_(2).Consequently,the Ru-Ceth interactions were weak,and hydrogen poisoning can be significantly alleviated.Overall,electron transfer and hydrogen adsorption synergistically affected the synthesis of ammonia over Ru/CeCO_(2) catalysts,and catalyst samples with a Ru surface density lower than 0.31 Ru nm^(-2) or exactly 2.1 Ru nm^(-2) exhibited high catalytic activity for ammonia synthesis.

Large eddy simulation of turbulent premixed and stratified combustion using flame surface density model coupled with tabulation method

Large eddy simulations(LESs) are performed to investigate the Cambridge premixed and stratified flames, SwB1 and SwB5, respectively. The flame surface density(FSD) model incorporated with two different wrinkling factor models, i.e., the Muppala and Charlette2 wrinkling factor models, is used to describe combustion/turbulence interaction, and the flamelet generated manifolds(FGM) method is employed to determine major scalars. This coupled sub-grid scale(SGS) combustion model is named as the FSD-FGM model. The FGM method can provide the detailed species in the flame which cannot be obtained from the origin FSD model. The LES results show that the FSD-FGM model has the ability of describing flame propagation, especially for stratified flames. The Charlette2 wrinkling factor model performs better than the Muppala wrinkling factor model in predicting the flame surface area change by the turbulence.The combustion characteristics are analyzed in detail by the flame index and probability distributions of the equivalence ratio and the orientation angle, which confirms that for the investigated stratified flame, the dominant combustion modes in the upstream and downstream regions are the premixed mode and the back-supported mode, respectively.

A facile strategy for tuning the density of surface-grafted biomolecules for melt extrusion-based additive manufacturing applications

Melt extrusion-based additive manufacturing(ME-AM)is a promising technique to fabricate porous scaffolds for tissue engi-neering applications.However,most synthetic semicrystalline polymers do not possess the intrinsic biological activity required to control cell fate.Grafting of biomolecules on polymeric surfaces of AM scaffolds enhances the bioactivity of a construct;however,there are limited strategies available to control the surface density.Here,we report a strategy to tune the surface density of bioactive groups by blending a low molecular weight poly(ε-caprolactone)5k(PCL5k)containing orthogonally reactive azide groups with an unfunctionalized high molecular weight PCL75k at different ratios.Stable porous three-dimensional(3D)scaf-folds were then fabricated using a high weight percentage(75 wt.%)of the low molecular weight PCL 5k.As a proof-of-concept test,we prepared films of three different mass ratios of low and high molecular weight polymers with a thermopress and reacted with an alkynated fluorescent model compound on the surface,yielding a density of 201-561 pmol/cm^(2).Subsequently,a bone morphogenetic protein 2(BMP-2)-derived peptide was grafted onto the films comprising different blend compositions,and the effect of peptide surface density on the osteogenic differentiation of human mesenchymal stromal cells(hMSCs)was assessed.After two weeks of culturing in a basic medium,cells expressed higher levels of BMP receptor II(BMPRII)on films with the conjugated peptide.In addition,we found that alkaline phosphatase activity was only significantly enhanced on films contain-ing the highest peptide density(i.e.,561 pmol/cm^(2)),indicating the importance of the surface density.Taken together,these results emphasize that the density of surface peptides on cell differentiation must be considered at the cell-material interface.Moreover,we have presented a viable strategy for ME-AM community that desires to tune the bulk and surface functionality via blending of(modified)polymers.Furthermore,the use of alkyne-azide“click”chemistry enables spatial control over bioconjugation of many tissue-specific moieties,making this approach a versatile strategy for tissue engineering applications.

Review of Global Ocean Intermediate Water Masses: 1.Part A, the Neutral Density Surface (the ‘McDougall Surface’) as a Study Frame for Water-Mass Analysis

This review article commences with a comprehensive historical review of the evolution and application of various density surfaces in atmospheric and oceanic studies. The background provides a basis for the birth of the neutral density idea. Attention is paid to the development of the neutral density surface concept from the nonlinearity of the equation of state of seawater. The definition and properties of neutral density surface are described in detail as developed from the equations of state of seawater and the buoyancy frequency when the squared buoyancy frequency N2 is zero, a neutral state of stability. In order to apply the neutral density surface to intermediate water-mass analysis, this review also describes in detail its practical oceanographic application. The mapping technique is focused for the first time on applying regularly gridded data in this review. It is reviewed how a backbone and ribs framework was designed to flesh out from a reference cast and first mapped the global neutral surfaces in the world’s oceans. Several mapped neutral density surfaces are presented as examples for each world ocean. The water-mass property is analyzed in each ocean at mid-depth. The characteristics of neutral density surfaces are compared with those of potential density surfaces.

Quantitative assessment of the surface crack density in thermal barrier coatings

In this paper, a modified shear-lag model is developed to calculate the surface crack density in thermal barrier coatings（TBCs）. The mechanical properties of TBCs are also measured to quantitatively assess their surface crack density. Acoustic emission（AE） and digital image correlation methods are applied to monitor the surface cracking in TBCs under tensile loading. The results show that the calculated surface crack density from the modified model is in agreement with that obtained from experiments. The surface cracking process of TBCs can be discriminated by their AE characteristics and strain evolution. Based on the correlation of energy released from cracking and its corresponding AE signals, a linear relationship is built up between the surface crack density and AE parameters, with the slope being dependent on the mechanical properties of TBCs.

Mapping of an Approximate Neutral Density Surface with Ungridded Data

A neutral density surface is a logical study frame for water-mass mixing since water parcels spread along such a surface without doing work against buoyancy restoring force. Mesoscale eddies are believed to stir and subsequently mix predominantly along such surfaces. Because of the nonlinear nature of the equation of state of seawater, the process of accurately mapping a neutral density surface necessarily involves lateral computation from one conductivity, temperature and depth (CTD) cast to the next in a logical sequence. By contrast, the depth of a potential density surface on any CTD cast is found solely from the data on this cast. The lateral calculation procedure causes a significant inconvenience. In a previous paper by present author published in this journal (You, 2006), the mapping of neutral density surfaces with regularly gridded data such as Levitus data has been introduced. In this note, I present a new method to find the depth of a neutral density surface from a cast without having to specify an integration path in space. An appropriate reference point is required that is on the neutral density surface and thereafter the neutral density surface can be de- termined by using the CTD casts in any order. This method is only approximate and the likely errors can be estimated by plotting a scatter diagram of all the pressures and potential temperatures on the neutral density surfaces. The method assumes that the variations of potential temperature and pressure (with respect to the values at the reference point) on the neutral density surface are proportional. It is important to select the most appropriate reference point in order to approximately satisfy this assumption, and in practice this is found by inspecting the θ-p plot of data on the surface. This may require that the algorithm be used twice. When the straight lines on the θ-p plot, drawn from the reference point to other points on the neutral density surface, enclose an area that is external to the clus- ter of θ-p points of the neutral density surface, errors will occur, and these errors can be quantified from this diagram. Examples showing the use of the method are presented for each of the world’s main oceans.

A universal method to calculate the surface energy density of spherical surfaces in crystals

Surface energy plays an important role in the mechanical performance of nanomaterials; however, determining the surface energy density of curved surfaces remains a challenge. In this paper, we conduct atomic simulations to calculate the surface energy density of spherical surfaces in various crystalline metals. It is found that the average surface energy density of spherical surfaces remains almost constant once its radius exceeds 5 nm. Then, using a geometrical analysis and the scaling law, we develop an analytical approach to estimate the surface energy density of spherical surfaces through that of planar surfaces. The theoretical prediction agrees well with the direct atomic simulations, and thus provides a simple and general method to calculate the surface energy density in crystals.

Surface Sediment Density and Moisture Content in North slope of South China Sea

Marine engineering geology is mainly based on the actual project to study the seabed.This provides a variety of engineering geological parameters for the development of marine engineering(Zhu et al.,2016).This is an early

Adiabatic density surface,neutral density surface, potential density surface,and mixing path

In this paper,adiabatic density surface,neutral density surface and potential density surface are compared.The adiabatic density surface is defined as the surface on which a water parcel can move adiabatically,without changing its potential temperature and salinity.For a water parcel taken at a given station and pressure level,the corresponding adiabatic density surface can be determined through simple calculations.This family of surface is neutrally buoyant in the world ocean,and different from other surfaces that are not truly neutrally buoyant.In order to explore mixing path in the ocean,a mixing ratio m is introduced,which is defined as the portion of potential temperature and salinity of a water parcel that has exchanged with the environment during a segment of migration in the ocean.Two extreme situations of mixing path in the ocean are m=0(no mixing),which is represented by the adiabatic density curve,and m=1,where the original information is completely lost through mixing.The latter is represented by the neutral density curve.The reality lies in between,namely,0<m<1.In the turbulent ocean,there are potentially infinite mixing paths,some of which may be identified by using different tracers(or their combinations)and different mixing criteria.Searching for mixing paths in the real ocean presents a great challenge for further research.

Adsorption of HCN on Ni/Pt(111)Bimetallic Surfaces Investigated with Density Functional Theory Method

We applied periodic density-functional theory to investigate the adsorption of HCN on x Ni@Pt（111） bimetallic surfaces（x = 1~4）. The results have been compared with those obtained on pure Ni（111） and Pt（111） surfaces. For all bimetallic surfaces,HCN is preferentially tilted with the CN bond parallel to the surface,and adsorption energies increase with an increasing number of layer Ni atoms on the surface. The adsorption energies of HCN on all bimetallic surfaces are larger than that on the Pt（111） surface,whereas the adsorption energies of HCN on 3Ni@Pt（111） and 4Ni@Pt（111） are larger than that on the Ni（111） surface,indicating that the introduction of Ni to the Pt catalyst could increase the activity of bimetallic catalyst in the hydrogenation reaction for nitriles. Larger adsorption energy of HCN leads to a longer C–N bond length and a smaller CN vibrational frequency. The analysis of Bader charge and vibrational frequencies showed obvious weakening of the adsorbed C–N bond and an indication of sp2 hybridization of both carbon and nitrogen atoms.

Covalent electron density analysis and surface energy calculation of gold with the empirical electron surface model

Based on the empirical electron surface model （EESM）,the covalent electron density of dangling bonds （CEDDB） was calculated for various crystal planes of gold,and the surface energy was calculated further.Calculation results show that CEDDB has a great influence on the surface energy of various index surfaces and the anisotropy of the surface.The calculated surface energy is in agreement with experimental and other theoretical values.The calculated surface energy of the close-packed （111） surface has the lowest surface energy,which agrees with the theoretical prediction.Also,it is found that the spatial distribution of covalent bonds has a great influence on the surface energy of various index surfaces.Therefore,CEDDB should be a suitable parameter to describe and quantify the dangling bonds and surface energy of various crystal surfaces.

Experimental Study on the Dependency of Ice Nucleation Active Surface Site Density on ATD Aerosol Size

In light of the percentage of Earth’s cloud coverage, heterogeneous ice nucleation in clouds is the most important global-scale pathway. More recent parameterizations of ice nucleation processes in the atmosphere are based on the concept of ice nucleation active surface site density (ns). It is usually assumed that ns is independent of time and aerosol size distribution, i.e. that the surface properties of aerosols of the same species do not vary with size. However, the independence of ns on aerosol size for every species has been questioned. This study presents the results of ice nucleation processes of ATD laboratory-generated aerosol (particle diameters of 0 - 3 μm). Ice nucleation in the condensation mode was performed in a Dynamic Filter Processing Cham- ber at temperatures of -18°C and -22°C, with a saturation ratio with respect to water of 1.02. Results show that ns increased by lowering the nucleation temperature, and was also dependent on the particle size. The ns of particles collected on the filters, after a 0.5 μm D50 cut-off cyclone, resulted statistically higher with respect to the values obtained from the particles collected on total filters. The results obtained suggest the need for further investigation of ns dependence of same composition aerosol particles with a view to support weather and climate predictions.

Promoted surface charge density from interlayer Zn–N_(4) configuration in carbon nitride for enhanced CO_(2) photoreduction

The solar-driven reduction of CO_(2) into valuable products is a promising method to alleviate global environmental problems and energy crises.However,the low surface charge density limits the photocatalytic conversion performance of CO_(2).Herein,a polymeric carbon nitride(PCN)photocatalyst with Zn single atoms(Zn1/CN)was designed and synthesized for CO_(2) photoreduction.The results of the CO_(2) photoreduction studies show that the CO and CH_(4) yields of Zn1/CN increased fivefold,reaching 76.9 and 22.9μmol/(g·h),respectively,in contrast to the unmodified PCN.Ar+plasma-etched X-ray photoelectron spectroscopy and synchrotron radiation-based X-ray absorption fine structure results reveal that Zn single atom is mainly present in the interlayer space of PCN in the Zn–N_(4) configuration.Photoelectrochemical characterizations indicate that the interlayer Zn–N_(4) configuration can amplify light absorption and establish an interlayer charge transfer channel.Light-assisted Kelvin probe force microscopy confirms that more photogenerated electrons are delivered to the catalyst surface through interlayer Zn–N_(4) configuration,which increases its surface charge density.Further,in-situ infrared spectroscopy combined with density functional theory calculation reveals that promoted surface charge density accelerates key intermediates(*COOH)conversion,thus achieving efficient CO_(2) conversion.This work elucidates the role of internal single atoms in catalytic surface reactions,which provides important implications for the design of single-atom catalysts.

Surface Acidity of Amorphous Aluminum Hydroxide

The surface acidity of synthetic amorphous AI hydroxide was determined by acid/base titration with several complementary methods including solution analyses of the reacted solutions and XRD characterization of the reacted solids. The synthetic specimen was characterized to be the amorphous material showing four broad peaks in XRD pattern. XRD analyses of reacted solids after the titration experiments showed that amorphous AI hydroxide rapidly transformed to crystalline bayerite at the alkaline condition （pH〉10）. The solution analyses after and during the titration Ksp=^aAl^3＋/aH^＋^3 ,was 10^10.3. The amount of consumption of added acid or base during the titration experiment was attributed to both the protonation/deprotonation of dissolved AI species and surface hydroxyl group. The surface acidity constants, surface hydroxyl density and specific surface area were estimated by FITEQL 4.0.

Effect of non-Gaussian properties of the sea surface on the low-incidence radar backscatter and its inversion in terms of wave spectra by an ocean wave spectrometer

The principle of ocean wave spectrometers was first presented several decades ago to detect the directional wave spectrum with real-aperture radar(Jackson,1981). To invert wave spectra using an ocean wave spectrometer,for simplicity,the hydrodynamic forcing and wave-wave interaction effect are neglected and a Gaussian slope probability density function(pdf) is used to calculate the normalized backscattering cross-section( σ 0) of the ocean surface. However,the real sea surface is non-Gaussian. It is not known whether the non-Gaussian property of the sea surface will affect the performance of the inversion of the wave spectrum if following existing inversion steps and methods. In this paper,the pdf of the sea surface slope is expressed as a Gram-Charlier fourth-order expansion,which is quasi-Gaussian. The modulation transfer function(MTF) is derived for a non-Gaussian slope pdf. The effects of non-Gaussian properties of the sea surface slope on the inversion process and result are then studied in a simulation of the SWIM(Surface Waves Investigation and Monitoring) instrument configuration to be used on the CFOSAT(China-France Oceanography Satellite) mission. The simulation results show that the mean trend of σ 0 depends on the sea slope pdf,and the peakedness and skewness coefficients of the slope pdf affect the shape of the mean trend of σ 0 versus incidence and azimuth; owing to high resolution of σ 0 in the range direction,MTF obtained using the mean trend of σ 0 is almost as accurate as that set in the direct simulation; in the inversion,if ignoring the non-Gaussian assumption,the inversion performances for the wave spectrum decrease,as seen for an increase in the energy error of the inverted wave slope spectrum. However,the peak wavelength and wave direction are the same for inversions that consider and ignore the non-Gaussian property.

Choice of reference surfaces for machined surface roughness in milling of SiC_p/Al composites

In order to choose the appropriate reference surface on the machined surface roughness of Si Cp/Al composites, the cutting experiments of Si Cp/Al composites were carried out, and the machined surface topography was measured by OLS3000 Confocal laser scanning microscope. The 3D measured data of machined surface topography were analyzed by the area power spectrum density. The result shows that the texture of machined surface topography in milling of Si Cp/Al composites is almost isotropic. This is the reason that the values of Rq at different locations on the same machined surface are obviously different. Through the comparison of performance of different filtering methods, the robust least squares reference surface can be used to extract the surface roughness of SiC p/Al composites effectively.

Multiple extended target tracking algorithm based on Gaussian surface matrix

In this paper, we consider the problem of irregular shapes tracking for multiple extended targets by introducing the Gaussian surface matrix（GSM） into the framework of the random finite set（RFS） theory. The Gaussian surface function is constructed first by the measurements, and it is used to define the GSM via a mapping function. We then integrate the GSM with the probability hypothesis density（PHD） filter, the Bayesian recursion formulas of GSM-PHD are derived and the Gaussian mixture implementation is employed to obtain the closed-form solutions. Moreover, the estimated shapes are designed to guide the measurement set sub-partition, which can cope with the problem of the spatially close target tracking. Simulation results show that the proposed algorithm can effectively estimate irregular target shapes and exhibit good robustness in cross extended target tracking.

Investigation of pyrite surface state by DFT and AFM

The surface states of pyrite(Fe S2) were theoretically investigated using first principle calculation based on the density functional theory(DFT). The results indicate that both the(200) and(311) surfaces of pyrite undergo significant surface atom relaxation after geometry optimization, which results in a considerable distortion of the surface region. In the normal direction, i.e., perpendicular to the surface, S atoms in the first surface layer move outward from the bulk, while Fe atoms move toward the bulk, forming an S-rich surface. The surface relaxation processes are driven by electrostatic interaction, which is evidenced by a relative decrease in the surface energy after surface relaxation. Such a relaxation process is visually interpreted through the qualitative analysis of molecular mechanics. Atomic force microscopy(AFM) analysis reveals that only sulfur atom is visible on the pyrite surface. This result is consistent with the DFT data. Such S-rich surface has important influence on the flotation properties of pyrite.

Research on fatigue evaluation method of high-speed train axle based on axle box acceleration

As a key safety component of the high-speed train, fatigue fracture of the axle would lead to major accidents such as derailment or overturning. The complexity of the axle dynamic stress test seriously enhances the difficulty of axle fatigue damage analysis. In this paper, the dynamic stress test of the high-speed train axle was carried out,the axle box acceleration was monitored on-track during the test, and the relationship between the axle stress spectrum and acceleration was analyzed on-track. The results show that the relationships between the axle equivalent stresses and the Root Mean Square(RMS) values of the axle box vertical acceleration and lateral acceleration exhibit a strong joint probability density distribution. The concept of the virtual surface density of wheel-rail contact is also proposed to realize the purpose of using axle box acceleration to deduce axle equivalent force. The results quantify the relationship between axle box acceleration and axle equivalent force, provide a new method for predicting the axle damage using the acceleration RMS values, and open up a new approach for structural health monitoring of high-speed train axles.

Manufacture of Single Cotton Fabric with New Composition, Specified Bend from Yarn Gathered from Local Raw Material Cotton Fiber

The article created 21 types of fabrics for the new composition of dublerin. Tests of various types of weave, fiber composition and yarn count are shown in various ways. The physical and mechanical parameters of the test samples were determined and analyzed at the “Accredited Testing Laboratory for Light Industry Products” at the State Unitary Enterprise “Namangan Center for Testing and Certification”. The reason for such a low performance of the motos of number 15 produced in the scientific research work is that the linear densities of the body and the yarn are four times different, despite the weaving of the fabric. Elongation at break is also dependent on penetration.