Ab initio potential energy surface and anharmonic vibration spectrum of NF_(3)^(+)

Potential energy surfaces(PESs), vibrational frequencies, and infrared spectra are calculated for NF_(3)^(+) using ab initio calculations, based on UCCSD(T)/cc-p VTZ combined with vibrational configuration interaction(VCI). Based on an iterative algorithm, the surfaces(SURF) program adds automatic points to the lattice representation of the potential function, the one-dimensional and two-dimensional PESs are calculated after reaching a convergence threshold, finally the smooth image of the potential energy surface is fitted. The PESs accurately account for the interaction between the different modes, with the mode q_(6) symmetrical stretching vibrations having the greatest effect on the potential energy change of the whole system throughout the potential energy surface shift. The anharmonic frequencies are obtained when the VCI matrix is diagonalized. Fundamental frequencies, overtones, and combination bands of NF_(3)^(+) are calculated, which generate the degenerate phenomenon between their frequencies. Finally, the calculated anharmonic frequency is used to plot the infrared spectra.Modal antisymmetric stretching ν_(5) and symmetric stretching ν_(6) exhibit a phenomenon of large-intensity borrowing. This study can provide data to support the characterization in the laboratory.

Impact of Initial Soil Conditions on Soil Hydrothermal and Surface Energy Fluxes in the Permafrost Region of the Tibetan Plateau

Accurate initial soil conditions play a crucial role in simulating soil hydrothermal and surface energy fluxes in land surface process modeling.This study emphasized the influence of the initial soil temperature(ST)and soil moisture(SM)conditions on a land surface energy and water simulation in the permafrost region in the Tibetan Plateau(TP)using the Community Land Model version 5.0(CLM5.0).The results indicate that the default initial schemes for ST and SM in CLM5.0 were simplistic,and inaccurately represented the soil characteristics of permafrost in the TP which led to underestimating ST during the freezing period while overestimating ST and underestimating SLW during the thawing period at the XDT site.Applying the long-term spin-up method to obtain initial soil conditions has only led to limited improvement in simulating soil hydrothermal and surface energy fluxes.The modified initial soil schemes proposed in this study comprehensively incorporate the characteristics of permafrost,which coexists with soil liquid water(SLW),and soil ice(SI)when the ST is below freezing temperature,effectively enhancing the accuracy of the simulated soil hydrothermal and surface energy fluxes.Consequently,the modified initial soil schemes greatly improved upon the results achieved through the long-term spin-up method.Three modified initial soil schemes experiments resulted in a 64%,88%,and 77%reduction in the average mean bias error(MBE)of ST,and a 13%,21%,and 19%reduction in the average root-mean-square error(RMSE)of SLW compared to the default simulation results.Also,the average MBE of net radiation was reduced by 7%,22%,and 21%.

Effects of laser energy on the surface quality and properties of electrodeposited zinc-nickel-molybdenum coatings

As a substitute for toxic cadmium coatings in the aerospace industry,zinc-nickel coatings have excellent application prospects,and their properties can be improved by adding molybdenum.In this study,laser-assisted electrodeposition is used to improve the surface quality and properties of Zn–Ni–Mo coatings,with investigation of how laser energy in the range of 0–21.1μJ affects their element content,surface morphology,crystal phase,microhardness,residual internal stress,and corrosion resistance.The laser irradiation accelerates the electrodeposition,refines the grain size,improves the hydrogen adsorption,and reduces the residual tensile stress,and a laser energy of 15.4μJ gives the highest Ni and Mo contents and the lowest Zn content,as well as the optimum surface morphology,microhardness,residual internal stress,and corrosion resistance of the coating.

Enhanced energy-absorbing and sound-absorbing capability of functionally graded and helicoidal lattice structures with triply periodic minimal surfaces

Lattice structures have drawn much attention in engineering applications due to their lightweight and multi-functional properties.In this work,a mathematical design approach for functionally graded(FG)and helicoidal lattice structures with triply periodic minimal surfaces is proposed.Four types of lattice structures including uniform,helicoidal,FG,and combined FG and helicoidal are fabricated by the additive manufacturing technology.The deformation behaviors,mechanical properties,energy absorption,and acoustic properties of lattice samples are thoroughly investigated.The load-bearing capability of helicoidal lattice samples is gradually improved in the plateau stage,leading to the plateau stress and total energy absorption improved by over 26.9%and 21.2%compared to the uniform sample,respectively.This phenomenon was attributed to the helicoidal design reduces the gap in unit cells and enhances fracture resistance.For acoustic properties,the design of helicoidal reduces the resonance frequency and improves the peak of absorption coefficient,while the FG design mainly influences the peak of absorption coefficient.Across broad range of frequency from 1000 to 6300 Hz,the maximum value of absorption coefficient is improved by18.6%-30%,and the number of points higher than 0.6 increased by 55.2%-61.7%by combining the FG and helicoidal designs.This study provides a novel strategy to simultaneously improve energy absorption and sound absorption properties by controlling the internal architecture of lattice structures.

A comparative study of the land-atmosphere energy and water exchanges over the Tibetan Plateau and the Yangtze River Region

正确认识不同区域能量和水分循环特征是研究局地地气相互作用及准确预测区域天气,气候变化的关键.为了研究属于干旱/半干旱气候的青藏高原(TP)和湿润/半湿润气候的长江流域(YRR)之间地表能量和水分交换的异同,本文对比分析了两个区域8个不同地表类型(包括高山荒漠,高山草地,(平原)城市和(平原)草地等)观测站点的地表辐射和能量通量数据.结果显示:(1)TP由于高原大气层稀薄且空气洁净,年平均入射短波辐射为251.3W m^(-2),是YRR的1.7倍.加之高原地表反照率高导致反射辐射(59.6 W m^(-2))是YRR的2.87倍.入射及出射的长波辐射为231.5和338.0 W m^(-2),分别为YRR的0.64和0.83.而两个区域的净辐射差异不大;(2)草地站更多的潜热释放使得地表总加热效率高于城市和高山荒漠,TP和YRR的草地站的年平均潜热分别为35.0和38.8 W m^(-2),而植被稀疏且土壤干燥的高山荒漠地区感热最大,年平均感热为42.1 W m^(-2);其次是城市下垫面,其年平均感热为37.7 W m^(-2).研究结果揭示了不同气候背景下典型下垫面地气相互作用特征,为地气相互作用过程深入分析奠定了基础.

TREATMENT OF METALS, POLYMER FILMS, AND FABRICS WITHA ONE ATMOSPHERE UNIFORM GLOW DISCHARGE PLASMA(OAUGDP) FOR INCREASED SURFACE ENERGY AND DIRECTIONAL ETCHING

Direct exposure of samples to the active species of air generated by a One Atmosphere Uniform Glow Discharge Plasma (OAUGDP) has been used to etch and to increase the surface energy of metallic surfaces, photoresist, polymer films, and nonwoven fab- rics. The OAUGDP is a non-thermal plasma with the classical characteristics of a DC normal glow discharge that operates in air (and other gases) at atmospheric pres- sure. Neither a vacuum system nor batch processing is necessary. A wide range of applications to metals, photoresist, films, fabrics, and polymeric webs can be accom- modated by direct exposure of the workpiece to the plasma in parallel-plate reactors. This technolopy is simple, it produces effects that can be obtained in no other way at one atmosphere; it generates minimal pollutants or unwanted by-products; and it is suitable for individual sample or online treatment of metallic surfaces, wafers, films, and fabrics. Early exposures of solid materials to the OAUGDP required minutes to produce rela- tively small increases of surface energy. These durations appeared too long for com- mercial application to fast-moving webs. Recent improvements in OAUGDP gas com- position, power density, plasma quality, recireulating gas flow, and impedance match- ing of the power supply to the parallel plate plasma reactor have made it possible to raise the surface energy of a variety of polymeric webs (PP, PET PE etc.) to levels of 60 to 70 dynes/cm with one second of exposure. In air plasmas, the high surface ener- gies are not durable, and fall to 50 dynes/cm after periods of weeks to months. Here, we report the exposure of metallic surfaces, photoresist, polymeric films, and nonwo- ven fabrics made of PP and PET to an impedance matched parallel plate OAUGDP for durations ranging from one second to several tens of seconds. Data will be re- ported on the surface energy, wettability, wickability, and aging effect of polymeric films and fabrics as functions of time of exposure, and time after exposure; the rate and uniformity of photoresist etching; and the production of sub-micron structures by OAUGDP etching at one atmosphere.

Contrasting Characteristics of the Surface Energy Balance between the Urban and Rural Areas of Beijing

A direct comparison of urban and rural surface energy balances, as well as a variety of other variables including incoming shortwave/longwave radiation and aerosol optical depth, is conducted for the Beijing metropolitan area. The results indicate that, overall, the urban area receives a smaller amount of incoming shortwave radiation but a larger amount of incoming longwave radiation. However, comparisons in the aerosol optical depth and cloud fraction at the two locations suggest that neither aerosol optical depth nor cloud fraction alone can explain the difference in the incoming shortwave radiation. The urban–rural differences in the incoming longwave radiation are unlikely to be caused by the presence of more abundant greenhouse gases over the urban area, as suggested by some previous studies, given that water vapor is the most dominant greenhouse gas and precipitable water is found to be less in urban areas. The higher incoming longwave radiation observed over the urban area is mostly likely due to the higher temperatures of the ambient air. The urban area is also found to always produce higher sensible heat fluxes and lower latent heat fluxes in the growing season. Furthermore, the urban area is associated with a larger amount of available energy（the sum of sensible and latent heat fluxes） than the rural area, except in May and October when evapotranspiration in the rural area significantly exceeds that in the urban area. This study provides observational evidence of urban–rural contrasts in relevant energy-balance components that plausibly arise from urban–rural differences in atmospheric and land-surface conditions.

Solar energy conversion on g-C3N4 photocatalyst:Light harvesting,charge separation,and surface kinetics

Photocatalysis. which utilizes solar energy to trigger chemical reactions, is one of the most desirable solar-energy-conversion approaches. Graphitic carbon nitride （g-C3N4）. as an attractive metal-free photocatalyst, has drawn worldwide research interest in the area of solar energy conversion due to its easy synthesis, earth-abundant nature, physicochemical stability and visible-light-responsive properties. Over the past ten years, g-C3N4 based photocatalysts have experienced intensive exploration, and great progress has been achieved. However, the solar conversion efficiency is still far from industrial applications due to the wide bandgap, severe charge recombination, and lack of surface active sites. Many strategies have been proposed to enhance the light absorption, reduce the recombination of charge carriers and accelerate the surface kinetics. This work makes a crucial review about the main contributions of various strategies to the light harvesting, charge separation and surface kinetics of g-C3N4 photocatalyst. Furthermore, the evaluation measurements for the enhanced light harvesting, reduced charge recombination and accelerated surface kinetics will be discussed. In addition, this review proposes future trends to enhance the photocatalytic performance of g-C3N4 photocatalyst for the solar energy conversion.

Estimation of ground heat flux and its impact on the surface energy budget for a semi-arid grassland

Three approaches, i.e., the harmonic analysis （HA） technique, the thermal diffusion equation and correction （TDEC） method, and the calorimetric method used to estimate ground heat flux, are evaluated by using observations from the Semi-Arid Climate and Environment Observatory of Lanzhou University （SACOL） in July, 2008. The calorimetric method, which involves soil heat flux measurement with an HFP01SC self-calibrating heat flux plate buried at a depth of 5 cm and heat storage in the soil between the plate and the surface, is here called the ITHP approach. The results show good linear relationships between the soil heat fluxes measured with the HFP01SC heat flux plate and those calculated with the HA technique and the TDEC method, respectively, at a depth of 5 cm. The soil heat fluxes calculated with the latter two methods well follow the phase measured with the HFP01SC heat flux plate. The magnitudes of the soil heat flux calculated with the HA technique and the TDEC method are close to each other, and they are about 2 percent and 6 percent larger than the measured soil heat flux, respectively, which mainly occur during the nighttime. Moreover, the ground heat fluxes calculated with the TDEC method and the HA technique are highly correlated with each other （R2= 0.97）, and their difference is only about 1 percent. The TDEC-calculated ground heat flux also has a good linear relationship with the ITttP-calculated ground heat flux （R2 = 0.99）, but their difference is larger （about 9 percent）. Furthermore, compared to the HFP01SC direct measurements at a depth of 5 cm, the ground heat flux calculated with the HA technique, the TDEC method, and the ITHP approach can improve the surface energy budget closure by about 6 percent, 7 percent, and 6 percent at SACOL site, respectively. Therefore, the contribution of ground heat flux to the surface energy budget is very important for the semi-arid grassland over the Loess Plateau in China. Using turbulent heat fluxes with common corrections, soil heat storage between the surface and the heat flux plate can improve the surface energy budget closure by about 6 to 7 percent, resulting in a closure of 82 to 83 percent at the SACOL site.

EXAMINATION OF THE SURFACE FREE ENERGY AND ACID-BASE PROPERTIES OF CELLULOSE BY THE COLUMN WICKING TECHNIQUE AND THE CRITICAL PACKING HEIGHT/DENSITY

The column wicking technique was applied to estimate the surface free energy of cellulose, the importance of which is to obtain a real effective capillary radius, Reff, initially from the plot of Washburn penetration distance versus time. Since the cellulose sample could not be packed with good reproducibility, therefore, Reff can not be obtained readily from the slope of the plot. A method was developed in this paper by uniting all apparent packing heights with a unique value to deduce a real effective capillary radius. Based on the defined critical packing height related to the critical packing density, the surface free energy and acid-base properties of cellulose Sigma C8002 were estimated.

Nonlinear beam formulation incorporating surface energy and size effect:application in nano-bridges

A nonlinear beam formulation is presented based on the Gurtin-Murdoch surface elasticity and the modified couple stress theory. The developed model theoretically takes into account coupled effects of the energy of surface layer and microstructures size- dependency. The mid-plane stretching of a beam is incorporated using von-Karman nonlinear strains. Hamilton＇s principle is used to determine the nonlinear governing equation of motion and the corresponding boundary conditions. As a case study, pull-in instability of an electromechanical nano-bridge structure is studied using the proposed formulation. The nonlinear governing equation is solved by the analytical reduced order method （ROM） as well as the numerical solution. Effects of various parameters including surface layer, size dependency, dispersion forces, and structural damping on the pull- in parameters of the nano-bridges are discussed. Comparison of the results with the literature reveals capability of the present model in demonstrating the impact of nano- scale phenomena on the pull-in threshold of the nano-bridges.

Surface segregation of InGaAs films by the evolution of reflection high-energy electron diffraction patterns

Surface segregation is studied via the evolution of reflection high-energy electron diffraction （RHEED） patterns under different values of As4 BEP for InGaAs films. When the As4 BEP is set to be zero, the RHEED pattern keeps a 4x3/（nx3） structure with increasing temperature, and surface segregation takes place until 470 ℃ The RHEED pattern develops into a metal-rich （4x2） structure as temperature increases to 495℃. The reason for this is that surface segregation makes the In inside the InGaAs film climb to its surface. With the temperature increasing up to 515℃, the RHEED pattern turns into a GaAs（2x4） structure due to In desorption. While the As4 BEP comes up to a specific value （1.33 x 10-4 Pa-1.33 x 10-3 Pa）, the surface temperature can delay the segregation and desorption. We find that As4 BEP has a big influence on surface desorption, while surface segregation is more strongly dependent on temperature than surface desorption.

Effects of nano-voids and nano-cracks on the elastic properties of a host medium: xfem modeling with level-set function and free surface energy

This work deals with the influences of nano-heterogeneities in the form of voids/cavities or cracks on the elastic (please confirm which word is correct. effective or elastic? According to the title of paper, I choose elastic.) properties of a host medium. With a relatively large ratio of apparent-surface to volume and particularly strong physical interactions with the surrounding medium at nano-scale, nano-heterogeneities can potentially affect the elastic(effective or elastic?) properties of the parent medium (matrix) containing them in a significant manner. This has been reported by various theoretical and experimental studies, some of them are discussed in the present paper. To describe the positive (reinforcement) or negative (degradation) effect of the nano-heterogeneities from the modeling perspective, it is necessary to take into account the energy of interfaces/surfaces between nano-heterogeneities and the matrix which, by the fact of the relatively large extent of their apparent surface and their strong physical interaction with their neighborhood, can no longer be neglected compared to those of the volume energy. Thus, to account for the effects of interfaces/surfaces in a nanostructured heterogeneous medium, the coherent interface model is considered in the present investigation within a periodic homogenization procedure. In this interface/surface model, the displacement vector is assumed to be continuous across the interface while the stress vector is considered to be discontinuous and satisfying the Laplace-Young equations. To solve these equations coupled to the classical mechanical equilibrium problem, a numerical simulation tool is developed in a two-dimensional (2D) context using the eXtended Finite Element Method (XFEM) and the Level-Set functions. The developed numerical tool is then used to carry out a detailed analysis about the effect of nano-heterogeneities on the overall mechanical properties of a medium. The nano-heterogeneities are present in the medium initially as cylindrical cavities (circular in 2D) before being reduced to plane cracks (line in 2D) by successive flattenings.

Absorption Range and Energy Shift of Surface Plasmon in Au Monomer and Dimer

The resonance behaviors of local surface plasmon resonance in Au monomer and dimer are characterized sys- temically by electron energy loss spectroscopy in a scanning transmission electron microscope. The measured absorption range is about 20nm larger than the physical size of the Au nanoparticles and the resonance peak energy shows a red shift when the electron beam passes off the nanoparticles. The Au dimer displays similar behaviors. Numerical simulation also reproduces those experimental results.

Satellite Monitoring of the Surface Water and Energy Budget in the Central Tibetan Plateau

The water and energy cycle in the Tibetan Plateau is an important component of Monsoon Asia and the global energy and water cycle. Using data at a CEOP （Coordinated Enhanced Observing Period）-Tibet site, this study presents a first-order evaluation on the skill of weather forecasting from GCMs and satellites in producing precipitation and radiation estimates. The satellite data, together with the satellite leaf area index, are then integrated into a land data assimilation system （LDAS-UT） to estimate the soil moisture and surface energy budget on the Plateau. The system directly assimilates the satellite microwave brightness temperature, which is strongly affected by soil moisture but not by cloud layers, into a simple biosphere model. A major feature of this system is a dual-pass assimilation technique, which can auto-calibrate model parameters in one pass and estimate the soil moisture and energy budget in the other pass. The system outputs, including soil moisture, surface temperature, surface energy partition, and the Bowen ratio, are compared with observations, land surface models, the Global Land Data Assimilation System, and four general circulation models. The results show that this satellite data-based system has a high potential for a reliable estimation of the regional surface energy budget on the Plateau.

Model for seawater fouling and effects of temperature,flow velocity and surface free energy on seawater fouling

A kinetic model was proposed to predict the seawater fouling process in the seawater heat exchangers.The new model adopted an expression combining depositional and removal behaviors for seawater fouling based on the Kern–Seaton model.The present model parameters include the integrated kinetic rate of deposition(k d)and the integrated kinetic rate of removal(k r),which have clear physical signi ficance.A seawater-fouling monitoring device was established to validate the model.The experimental data were well fitted to the model,and the parameters were obtained in different conditions.SEM and EDX analyses were performed after the experiments,and the results show that the main components of seawater fouling are magnesium hydroxide and aluminum hydroxide.The effects of surface temperature,flow velocity and surface free energy were assessed by the model and the experimental data.The results indicate that the seawater fouling becomes aggravated as the surface temperature increased in a certain range,and the seawater fouling resistance reduced as the flow velocity of seawater increased.Furthermore,the effect of the surface free energy of metals was analyzed,showing that the lower surface free energy mitigates the seawater fouling accumulation.

Scattering Resonance States and Partial Potential Energy Surface of Reaction I+HI(v=0)→IH(v′=0) +I

The partial potential energy surface of the I ＋ HI →IH ＋ I reaction involving the translational and vibrational motions has been constructed at the QCISD（ T ）//MP4SDQ level with the pseudo potential method that is helpful to interpreting the scattering resonance states. The lifetimes of the scattering resonance states in the title reaction obtained from the partial potential energy surface are about 90-120 fs, which agrees with the result of high-resolved threshold photodetachment spectroscopy of anion IHI^- measured by Neumark.

Influence of Small Amphiphiles on Aqueous Dispersions of <i>β</i>-Lactoglobulin A and Bovine Serum Albumin: (2) Surface Energy and Emulsifying Properties

Influence of amphiphiles on surface energy (γ), emulsifying activity index (EAI) and emulsion stability (ES) of fatty-acid free bovine serum albumin (FAF-BSA), bovine serum albumin (BSA), and β-lactoglobulin A (β-LGA) was studied. Contact angle measurements (θ) of sessile drops of protein-surfactant mixtures were determined using water and α-bromonaphthalene as solvents of known parameters to calculate γ. All surfactants except zwitterionic Z8 increased γ. The greatest increase was by anionic SDS. All surfactants significantly reduced EAI in spite of increased γ. ES was reduced by all surfactants except cationic TDTM which, conversely, enhanced ES by up to 186% for BSA and β-LGA.

Simulation and experimental study on the surface morphology and energy lost of the target material under non-overlapping impact of angular particles

In order to further understand the effect of solid impurities on pipeline wall during erosion,the particle impact process without fluid was extracted for specific study.The effect of multi-impact particles on the wall of pipeline was studied experimentally and simulated.In this experiment,an improved ejection apparatus was implemented to carry out multi-impacts non-overlapping impingement by rhombic particles made of high speed steel(W18Cr4V)on the AA6061 aluminum alloy plate through changing particle angle,incident angle,orientation angle and impact velocity.As a result,each particle's penetration depth was investigated and particles' rebound trajectory can be described through this experiment as well as surface morphology of the target material after impingement.The ductile damage criterion,shear damage criterion and MSFLD damage criterion were jointly implemented in ABAQUS/CAE software to simulate the whole process of collision which proved to be effective by getting consistent result compared with experimental data.It is found that under the condition of continuous non-overlapping impact,the target material produces a small work hardening effect in the impact area by converting kinetic energy of moving particles into internal energy of plate so as to reduce the penetration depth of each impact particle.