GaSe/ZnS异质结的结构和界面性质的第一性原理研究

本文设计了一种GaSe/ZnS范德瓦耳斯异质结构(vdWH),并用第一性原理计算系统地分析了该异质结构的几何、电子、输运性质。通过结合能、声子谱、从头算分子动力学(AIMD)模拟验证了所构建GaSe/ZnS范德瓦耳斯异质结构的稳定性。详细计算了GaSe/ZnS vdWH界面性质中的平面平均电子密度差和平均静电势。结果表明,GaSe/ZnS vdWH是一种直接带隙为2.19 eV,载流子迁移率较高的异质结构。其中,沿x方向的电子迁移率可达1394.63 cm^(2)·V^(-1)·s^(-1),而沿y方向的电子迁移率可达1913.18 cm^(2)·V^(-1)·s^(-1),性能优异,有望应用于电子纳米器件。

Self-absorption effects of laser-induced breakdown spectroscopy under different gases and gas pressures

The self-absorption effect is one of the main factors affecting the quantitative analysis accuracy of laser-induced breakdown spectroscopy.In this paper,the self-absorption effects of laserinduced 7050 Al alloy plasma under different pressures in air,Ar,and N2have been studied.Compared with air and N2,Ar significantly enhances the spectral signal.Furthermore,the spectral self-absorption coefficient is calculated to quantify the degree of self-absorption,and the influences of gas species and gas pressure on self-absorption are analyzed.In addition,it is found that the spectral intensity fluctuates with the change of pressure of three gases.It can also be seen that the fluctuation of spectral intensity with pressure is eliminated after correcting,which indicates that the self-absorption leads to the fluctuation of spectral intensity under different pressures.The analysis shows that the evolution of optical thin spectral lines with pressure in different gases is mainly determined by the gas properties and the competition between plasma confinement and Rayleigh–Taylor instability.

First‑principles study on electronic structure,optical and magnetic properties of rare earth elements X(X=Sc,Y,La,Ce,Eu)doped with two‑dimensional GaSe

The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.

Impact of increasing one-carbon metabolites on traumatic brain injury outcome using pre-clinical models

Traumatic brain injury is a major cause of death and disability worldwide,affecting over 69 million individuals yearly.One-carbon metabolism has been shown to have beneficial effects after brain damage,such as ischemic stroke.However,whether increasing one-carbon metabolite vitamins impacts traumatic brain injury outcomes in patients requires more investigation.The aim of this review is to evaluate how one-carbon metabolites impact outcomes after the onset of traumatic brain injury.PubMed,Web of Science,and Google Scholar databases were searched for studies that examined the impact of B-vitamin supplementation on traumatic brain injury outcomes.The search terms included combinations of the following words:traumatic brain injury,dietary supplementation,one-carbon metabolism,and B-vitamins.The focus of each literature search was basic science data.The year of publication in the literature searches was not limited.Our analysis of the literature has shown that dietary supplementation of B-vitamins has significantly improved the functional and behavioral recove ry of animals with traumatic brain injury compared to controls.Howeve r,this improvement is dosage-dependent and is contingent upon the onset of supplementation and whether there is a sustained or continuous delive ry of vitamin supplementation post-traumatic brain injury.The details of supplementation post-traumatic brain injury need to be further investigated.Overall,we conclude that B-vitamin supplementation improves behavioral outcomes and reduces cognitive impairment post-traumatic brain injury in animal model systems.Further investigation in a clinical setting should be stro ngly considered in co njunction with current medical treatments for traumatic brain injury-affected individuals.

基于GaSe/Ga_(2)O_(3)异质结的自供电日盲紫外光电探测器

氧化镓(Ga_(2)O_(3))作为超宽禁带半导体在深紫外探测领域有极其重要的应用价值.它能与GaSe形成典型的Ⅱ型异质结构,促进载流子分离与传输,进而实现高性能的自供电探测.本文利用等离子体增强化学气相沉积(PECVD)技术在蓝宝石衬底上生长了Ga_(2)O_(3)薄膜,并采用布里奇曼技术在氧化镓薄膜上生长了GaSe薄膜,构建了GaSe/β-Ga_(2)O_(3)异质结光电探测器,分析其中涉及的光物理与界面物理问题.该探测器对深紫外光有很好的响应性能,在8 V的电压下器件的暗电流仅为1.83 pA,254 nm光照下的光电流达到了6.5 nA,且UV-C/可见光(254 nm/600 nm)的抑制比约为354,即使在很小的光照强度下,响应度和探测度也达到了1.49 mA/W和6.65×10^(11)Jones.同时,由于结界面上的空间电荷区形成的光伏效应,该探测器在零偏压下表现出自供电性能,开路电压为0.2 V.此外,探测器有很好的灵敏度,无论是在电压恒定的条件下用不同光强的光照射探测器,还是在光强恒定条件下改变电压,器件都能快速响应.

Climate Responses to Direct Radiative Forcing of Anthropogenic Aerosols,Tropospheric Ozone,and Long-Lived Greenhouse Gases in Eastern China over 1951–2000

A unified chemistry-aerosol-climate model is applied in this work to compare climate responses to changing concentrations of long-lived greenhouse gases （GHGs, CO2, CH4, N2O）, tropospheric O3, and aerosols during the years 1951-2000. Concentrations of sulfate, nitrate, primary organic carbon （POA）, secondary organic carbon （SOA）, black carbon （BC） aerosols, and tropospheric 03 for the years 1950 and 2000 are obtained a priori by coupled chemistry-aerosol-GCM simulations, and then monthly concentrations are interpolated linearly between 1951 and 2000. The annual concentrations of GHGs are taken from the IPCC Third Assessment Report. BC aerosol is internally mixed with other aerosols. Model results indicate that the sinmlated climate change over 1951-2000 is sensitive to anthropogenic changes in atmospheric components. The predicted year 2000 global mean surface air temperature can differ by 0.8℃ with different forcings. Relative to the climate simulation without changes in GHGs, O3, and aerosols, anthropogenic forcings of SO4^2-, BC, BC＋SO4^2-, BC＋SO4^2- ＋POA, BC＋SO4^2- ＋POA＋SOA＋NO3^-, O3, and GHGs are predicted to change the surface air temperature averaged over 1971-2000 in eastern China, respectively, by -0.40℃, ＋0.62℃, ＋0.18℃, ＋0.15℃, -0.78℃, ＋0.43℃, and ＋0.85℃, and to change the precipitation, respectively, by -0.21, ＋0.07, -0.03, ＋0.02, -0.24, -0.08, and ＋0.10 mm d^-1. The authors conclude that all major aerosols are as important as GHGs in influencing climate change in eastern China, and tropospheric O3 also needs to be included in studies of regional climate change in China.

Selective catalytic methanation of CO in hydrogen-rich gases over Ni/ZrO_2 catalyst

Ni/ZrO2 catalysts were prepared by the incipient-wetness impregnation method and were investigated in activity and selectivity for the selective catalytic methanation of CO in hydrogen-rich gases with more than 20 vol% CO2. The result showed that Ni loadings significantly influenced the performance of Ni/ZrO2 catalyst. The 1.6 wt% Ni loading catalyst exhibited the highest catalytic activity among all the catalysts in the selective methanation of CO in hydrogen-rich gas. The outlet concentration of CO was less than 20 ppm with the hydrogen consumption below 7%, at a gas-hourly-space velocity as high as 10000 h-1 and a temperature range of 260 °C to 280 °C. The X-ray diffraction （XRD） and temperature programmed reduction （TPR） measurements showed that NiO was dispersed thoroughly on the surface of ZrO2 support if Ni loading was under 1.6 wt%. When Ni loading was increased to 3 wt% or above, the free bulk NiO species began to assemble, which was not favorable to increase the selectivity of the catalyst.

A Review of Research on Human Activity Induced Climate ChangeⅠ. Greenhouse Gases and Aerosols

Extensive research on the sources and sinks of greenhouse gases, carbon cycle modeling, and the characterization of atmospheric aerosols has been carried out in China during the last 10 years or so. This paper presents the major achievements in the fields of emissions of greenhouse gases from agricultural lands, carbon cycle modeling, the characterization of Asian mineral dust, source identification of the precursors of the tropospheric ozone, and observations of the concentrations of atmospheric organic compounds. Special, more detailed Information on the emissions of methane from rice fields and the physical and chemical characteristics of mineral aerosols are presented.

Effect of CO_2 on explosion limits of flammable gases in goafs

In order to reduce the number of accidents due to explosions of flammable gases in the goaf of coalmines,the conditions for explosion of flammable gases and their explosion limits,affected to a considerable extent by CO2,are explored.With the use of our experimental equipment suitable for the study of explosion of polybasic explosive gas mixtures,we investigated the effect of CH4/H2=10/1 and CH4/C2H4=10/1 gases mixed with CO2 on their explosion limits.The results indicate that after adding CO2,the explosion limit of the CH4/H2(or C2H4) =10/1 gas mixtures decreased markedly with increasing amounts of CO2.When the amount of CO2 exceeded 25%,the CH4/C2H4=10/1 flammable gas mixture did not lead to explosions.Similar results were obtained when the amount of CO2 exceeded 23% in the CH4/H2=10/1 flammable gas mixture.We also compared the explosion limits and the explosion suppression effect of N2 or CO2 on the explosion limits of the CH4+CO and CH4+C2H4 dual explosive gas mixtures.Along with the increases in the amounts of CO2 or N2,the area of the explosion limits of gas mixtures decreased.Under the same conditions,the explosion suppression effect of CO2 was greater than that of N2.CO2 has clearly the better suppression effect on the explosion of flammable gases in goafs.

All-silica zeolites screening for capture of toxic gases from molecular simulation

The exhaust gases, including SO_2,NH_3, H_2S, NO_2, NO, and CO, are principal air pollutants due to their severe harms to the ecological environment.Zeolites have been considered as good absorbent candidates to capture the six exhaust gases.In this work, we performed grand canonical ensemble Monte Carlo(GCMC) simulations to examine the capability of 95 kinds of all-silica zeolites in the removal of the six toxic gases, and to predict the adsorption isotherms of the six gases on all the zeolites.The simulation results showed that, H_2S, NO, NO_2, CO and NH_3 are well-captured by zeolite structures with accessible surface area of 1600–1800 m^2·g^(-1) and pore diameter of 0.6–0.7 nm, such as AFY and PAU, while SO_2 is well-adsorbed by zeolites containing larger accessible surface area(1700–2700 m^2·g^(-1)) and pore diameter(0.7–1.4 nm) at room temperature and an atmospheric pressure.However, at saturated adsorption, zeolites RWY, IRR, JSR, TSC, and ITT are found to exhibit better abilities to capture these gases.Our study provides useful computational insights in choosing and designing zeolite structures with high performance to remove toxic gases for air purification, thereby facilitating the development and application of exhaust gas-processing technology in green industry.

A quantitative comparison and analysis on the assessment indicators of greenhouse gases emission

Anthropogenic greenhouse gases （GHG） emission and related global warming issues have been the focus of international communities for some time. The international communities have reached a consensus to reduce anthropogenic GHG emissions and restrain global warming. The quantitative assessment of anthropogenic GHG emissions is the scientific basis to find out the status of global GHG emission, identify the commitments of each country, and arrange the international efforts of GHG emission reduction. Currently the main assessment indicators for GHG emission include national indicator, per capita indicator, per GDP indicator, and international trade indicator etc. The introduction to the above indi- cators is put forward and their merits and demerits are analyzed. Based on the GHG emission data from the World Resource Institute （WRI）, the US Energy Information Administration （EIA）, and the Carbon Dioxide Information Analysis Center （CDIAC）, the results of each indictor are calculated for the world, for the eight G8 industrialized countries （USA, UK, Canada, Japan, Germany, France, Italy and Russia）, and the five major developing countries including China, Brazil, India, South Africa and Mexico. The paper points out that all these indicators have some limitations. The Indicator of Industrialized Accumulative Emission per Capita （IAEC） is put forward as the equitable indicator to evaluate the industrialized historical accumulative emission per capita of every country. IAEC indicator can reflect the economic achievement of GHG emission enjoyed by the current generations in every country and their commitments. The analysis of IAEC indicates that the historical accumulative emission per capita in indus- trialized countries such as UK and USA were typically higher than those of the world average and the developing countries. Emission indicator per capita per GDP, consumptive emission indicator and survival emission indicator are also put forward and discussed in the paper.

Explosion limits for combustible gases

Combustible gases in coal mines are composed of methane, hydrogen, some multi-carbon alkane gases and other gases. Based on a numerical calculation, the explosion limits of combustible gases were studied, showing that these limits are related to the concentrations of different components in the mixture. With an increase of C4H10 and C6H14, the Lower ExplosionLimit （LEL） and Upper Explosion-Limit （UEL） of a combustible gas mixture will decrease clearly. For every 0.1% increase in C4H10 and C6H14, the LEL decreases by about 0.19% and the UEL by about 0.3%. The results also prove that, by increasing the amount of H2, the UEL of a combustible gas mixture will increase considerably. If the level of HE increases by 0.1%, the UEL will increase by about 0.3%. However, H2 has only a small effect on the LEL of the combustible gas mixture. Our study provides a theoretical foundation for judging the explosion risk of an explosive gas mixture in mines.

Kinetic Modeling the Formation of Low-mature Gases and Analysis of the Possibility to Be Accumulated

At present, shallow gases have received much attention due to low cost in exploration and production. Low-mature gases, as one significant origin to shallow gas, turns to be an important research topic. The present understanding of low-mature gases is confined within some geological cases, and few laboratory studies have been reported. Therefore, the potential and characters of low- mature gases are not clear up to now. Here, two premature samples （one coal and the other shale） were pyrolyzed in a gold confined system. The gaseous components including hydrocarbon gases and non-hydrocarbon gases were analyzed. Based on kinetic modeling, the formation of low-mature gases was modeled. The results showed that during low mature stage, about 178 mL/gTOC gas was generated from the shale and 100 mL/gTOC from the coal. Two third to three fourth of the generated gases are non-hydrocarbon gases such as H2S and CO2. The total yields of C1-5 for the two samples are almost the same, 30-40 mL/gTOC, but individual gaseous hydrocarbon is different. The shale has much lower C1 but higher C2-5, whereas the coal has higher C1 but lower C2-5. Hydrocarbon gases formed during low-mature stage are very wet. The stable carbon isotope ratios of methane range from -40‰ to -50‰ （PDB）, in good consistence with empiric criterion for low-mature gases summed up by the previous researchers. The generation characters suggest that the low-mature gases could be accumulated to form an economic gas reservoir, but most of them occur only as associated gases.

Experiment study of optimization on prediction index gases of coal spontaneous combustion

The coal of Anyuan Mine has the characteristic of easy spontaneous combustion. Conventional method is difficult to predict it. Coal samples from this mine were tested in laboratory. The data obtained from laboratory determination were initialized for the value which was defined as "K". The ratio of each index gas and value of "K", and the ratio of combination index gases and value of "K", were analyzed simultaneously. The research results show that for this coal mine, if there is carbon monoxide in the gas sample, the phenomenon of oxidation and temperature rising for coal exists in this mine; if there is C_2H_4 in the gas sample, the temperature of coal perhaps exceeds 130 °C. If the coal temperature is between 35 °C and 130 °C, prediction and forecast for coal spontaneous combustion depend on the value of Φ(CO)/K mainly; if the temperature of coal is between 130 °C and 300 °C, prediction and forecast for coal spontaneous combustion depend on the value of Φ(C_2H_6)/Φ(C_2H_2) and Φ(C_2H_6)/K. The research results provide experimental basis for the prediction of coal spontaneous combustion in Anyuan coal mine, and have better guidance on safe production of this coal mine.

Computer simulation of the air flow distribution in goaf regarding the use of inert gases and chemical agents

This paper presents the use of a computer method of the ventilation process simulation for the analysis of the flow distribution of air and gases in the area of wall mining work and the adjacent goaf.In workings and goaf,the complex issue of the formation of a gaseous atmosphere under variable ventilation conditions and an existing fire hazard level,with the possibility of feeding goaf with an additional carbon dioxide flux as the inertizing agent is considered.Some examples of the simulation of feeding goaf with carbon dioxide illustrating the different patterns of the distribution of the goaf atmosphere gases concentration,said distribution patterns being gas supply place dependent,have been presented.In addition,the impact of the additional sealing of goaf on the distribution level of the concentration of gases,the said sealing made from the wall side with chemical agents has also been considered.The capabilities of the VentGoaf computer simulation program,being the basis for our calculations,enable consideration of the use of the inert gases supplied to the goaf depending on: the location of the gas feeding the pipe outlet,tightness of the fire field,fire centre location,and spatial situation of the mined wall.It has been found that fire prevention elements,such as chemical sealing agents,are of great impact on the effectiveness of fire prevention.

Topological phase transitions driven by next-nearest-neighbor hopping in noncentrosymmetric cold Fermi gases

We investigate the topological phase marked by the Thouless–Kohmoto–Nightingale–Nijs（TKNN） number and the phase transitions driven by the next nearest neighbor（NNN） hopping in noncentrosymmetric cold Fermi gases, both spinsinglet pairing and spin-triplet pairing are considered. There exists a critical t＇c for the NNN hopping, at which the quantum phase transition occurs, and the system changes from an Abelian（non-Abelian） phase to a non-Abelian（Abelian） one. By numerically diagonalizing the Hamiltonian in the real space, the energy spectra with edge states for different topological phases and the Majorana zero modes are discussed. Although the spin-triplet pairing does not contribute to the gap closing and the phase diagram, it induces gapless states in the presence of a magnetic field, and the TKNN number in this region is still zero.

A UNIFIED VISCOSITY MODEL FOR HYDROCARBON GASES AND LIQUIDS BASED ON TRANSPoSED PATEL-TEJA EQUATION OF STATE

A unified model for predicting high-pressure viscosities of both hydrocarbon gases and liquids was developed,which is based on the similarity between P-V-T and T-μ-P plots and Patel-Teja equation of state.The characteristic feature of this new model is its capability of describing the continuous variation of fluid viscosity throughciritical region.The pure component parameters are generalized into functions of reduced temperature,reducedpressure,acentric factor and molecular weight.The overall average absolute deviation of predicted viscositiesof 20 pure hydrocarbon fluids(a total of 1941 data points)is 8.7%.

Exploring Greenhouse Gases Water and Climate Changes:Scientific Opportunities for the Climate and Atmospheric Composition Exploring Satellites Mission

The Essential Climate Variables(ECVs),such as the atmospheric thermodynamic state variables and greenhouse gases,play an important role in the atmosphere physical processes and global climate change.Given the need of improvements in existing ground-based and satellite observations to successfully deliver atmosphere and climate benchmark data and reduce data ambiguity,the Climate and Atmospheric Composition Exploring Satellites mission(CACES)was proposed and selected as a candidate mission of the Strategic Priority Research Program of Chinese Academy Science(SPRPCAS).This paper presents an overview of the key scientific questions and responses of EC Vs in relation to global change;the principles,algorithms,and payloads of microwave occultation using centimeter and millimeter wave signals between low Earth orbit satellites(LEO-LEO microwave occultation,LMO)as well as of the LEO-LEO infrared-laser occultation(LIO);the CACES mission with its scientific objectives,mission concept,spacecraft and instrumentation.

The Emission Reduction Potential of Non-CO_2 Greenhouse Gases in China and Its Policy Implications

Using the improved Energy-Environmental Version of the GTAP Model (GTAP-E) and the sixth version of emission database of non-CO2 greenhouse gases, we simulate the emission reduction potential of non-CO2 greenhouse gases in China and its policy implications. The results show that at present, China is a country with the greatest emission of non-CO2 greenhouse gases in the world, and the emission will account for about 20% of the world's total emission in 2020. The proportion of emission of non-CO2 greenhouse gases from the agricultural sector reaches 73%. In the next 10 years, the emission of non-CO2 gases from cattle and sheep, industry and service industry will experience the highest growth rate; the growth rate of emission from service industry will be higher than that of emission from industry, and the emission from service industry will exceed that from industry after 2010. China can implement emission reduction policy of non-CO2 greenhouse gases to ease the international pressure of CO2 emission reduction. Although the high carbon tax collected can reduce considerable non-CO2 emission, there is little difference in policy efficiency between high carbon tax and low carbon tax. So, in the implementation of emission reduction carbon tax policy of non-CO2 gases, it is necessary to control the carbon tax at a low level.

Effects of Active Gases on Droplet Transfer and Weld Morphology in Pulsed-Current NG-GMAW of Mild Steel

The current research of narrow-gap gas metal arc welding(NG-GMAW)primarily focuses on improving the sidewall fusion and avoiding the lack-of-fusion defect.However,the high cost and operation difficulty of the methods limit the industrial application.In this study,small amount of active gases CO_(2) and O_(2) were added into pure argon inert shielding gas to improve the weld formation of pulsed-current narrow-gap gas metal arc welding(NG-GMAW)of mild steel.Their effects on droplet transfer and arc behavior were investigated.A high-speed visual sensing system was utilized to observe the metal transfer process and arc morphology.When the proportion of CO_(2),being added into the pure argon shielding gas,changes from 5%to 25%,the metal transfer mode changes from pulsed spray streaming transfer to pulsed projected spray transfer,while it remains the pulsed spray streaming transfer when 2%to 10%O_(2) is added.Both CO2 and O_(2) are favorable to stabilizing arc and welding process.O_(2) is even more effective than CO_(2).However,O_(2) is more likely to cause slags on the weld surface,while CO_(2) can improve the weld appearance in some sense.The weld surface concavity in NG-GMAW is greatly influenced by the addition of active gas,but the weld width and weld penetration almost keep constant.This study proposes a new method which is beneficial to improving the weld bead formation and welding process stability.