N-Calculator与NUFER耦合模型和组合预测法在食物氮足迹研究中的应用

为改善传统N-Calculator模型的局限性,加强食物氮足迹核算结果与环境影响的联系,提高活性氮管理预见性,将N-Calculator模型与食物系统养分流动(Nutrient Flows in Food Chains,Environment and Resources Use,NUFER)模型进行耦合,以估算我国2001—2020年人均食物氮足迹,建立组合预测体系。结果显示:2001—2020年,我国人均食物氮足迹由16.04 kg N/a增至18.95 kg N/a;全国食物氮足迹由20.47 Mt N/a增至26.76 Mt N/a;居民饮食结构正由以植物源食物为主的低氮消费模式转向以动物源食物为主的高氮消费模式;食物生产过程产生的活性氮的最终归宿为大气(64.3%)、水体和深层土壤(35.7%);我国食物氮足迹与人均可支配收入、城市化率、动物源食物消费氮占比呈正相关性,与恩格尔系数呈负相关性;未来10 a我国人均食物氮足迹呈增长趋势,预测结果显示年均增幅为0.16 kg N/a。

First-principles calculations of Ni–(Co)–Mn–Cu–Ti all-d-metal Heusler alloy on martensitic transformation,mechanical and magnetic properties

The martensitic transformation,mechanical,and magnetic properties of the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) (x=0.125,0.25,0.375,0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5)[(x=0.125,y=0.125,0.25,0.375,0.5) and (x=0.125,0.25,0.375,y=0.625)]alloys were systematically studied by the first-principles calculations.For the formation energy,the martensite is smaller than the austenite,the Ni–(Co)–Mn–Cu–Ti alloys studied in this work can undergo martensitic transformation.The austenite and non-modulated (NM) martensite always present antiferromagnetic state in the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) (y<0.625) alloys.When y=0.625 in the Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) series,the austenite presents ferromagnetic state while the NM martensite shows antiferromagnetic state.Cu doping can decrease the thermal hysteresis and anisotropy of the Ni–(Co)–Mn–Ti alloy.Increasing Mn and decreasing Ti content can improve the shear resistance and normal stress resistance,but reduce the toughness in the Ni–Mn–Cu–Ti alloy.And the ductility of the Co–Cu co-doping alloy is inferior to that of the Ni–Mn–Cu–Ti and Ni–Co–Mn–Ti alloys.The electronic density of states was studied to reveal the essence of the mechanical and magnetic properties.

Passivation of PEA^(+)to CsPbI_(3)(110)Surface States:From the First Principles Calculations

This work investigates the effect of passivation on the electronic properties of inorganic perovskite CsPbI_(3)materials by using first-principles calculations with density functional theory(DFT).The passivation effect after the addition of Phenylethylamine(PEA+)molecule to CsPbI_(3)(110)surface is studied.The results of density of states(DOS)calculations show that the CsPbI_(3)(110)surface model with I atom terminated reveals new electronic DOS peaks(surface states)near the Fermi level.These surface states are mainly due to the contribution of I-5p orbital and are harmful to the CsPbI_(3)-based solar cells because they reduce the photoelectric conversion efficiency.The surface states near the Fermi level are significantly reduced,and the decline rate reaches 38.8%with the addition with PEA+molecule to the CsPbI3(110)surface.

Rational design of Fe/Co-based diatomic catalysts for Li–S batteries by first-principles calculations

Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li–S batteries.Our results demonstrate that Fe CoN8@Gra not only possesses moderate adsorption energies towards Li2Snspecies,but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode.Moreover,the metallic property of the diatomic catalysts can be well maintained after Li2Snadsorption,which could help the sulfur cathode to maintain high conductivity during the whole charge–discharge process.Given these exceptional properties,it is expected that Fe CoN8@Gra could be a promising diatomic catalyst for Li–S batteries and afford insights for further development of advanced Li–S batteries.

Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations

Developing novel oxygen reduction reaction(ORR)catalysts with high activity is urgent for proton exchange membrane fuel cells.Herein,we investigated a group of size-dependent Pt-based catalysts as promising ORR catalysts by density functional theory calculations,ranging from single-atom,nanocluster to bulk Pt catalysts.The results showed that the ORR overpotential of these Pt-based catalysts increased when its size enlarged to the nanoparticle scale or reduced to the single-atom scale,and the Pt_(38)cluster had the lowest ORR overpotential(0.46 V)compared with that of Pt_(111)(0.57 V)and single atom Pt(0.7 V).Moreover,we established a volcano curve relationship between the ORR overpotential and binding energy of O*(ΔE_(O*),confirming the intermediate species anchored on Pt38cluster with suitable binding energy located at top of volcano curve.The interaction between intermediate species and Pt-based catalysts were also investigated by the charge distribution and projected density of state and which further confirmed the results of volcano curve.

Design of high-performance ion-doped CoP systems for hydrogen evolution:From multi-level screening calculations to experiment

Rational design of high-performance electrocatalysts for hydrogen evolution reaction(HER)is vital for future renewable energy systems.The incorporation of foreign metal ions into catalysts can be an effective approach to optimize its performance.However,there is a lack of systematic theoretical studies to reveal the quantitative relationships at the electronic level.Here,we develop a multi-level screening methodology to search for highly stable and active dopants for CoP catalysts.The density functional theory(DFT)calculations and symbolic regression(SR)were performed to investigate the relationship between the adsorption free energy(ΔG_(H^(*)))and 10 electronic parameters.The mathematic formulas derived from SR indicate that the difference of work function(ΔΦ)between doped metal and the acceptor plays the most important role in regulatingΔG_(H^(*)),followed by the d-band center(d-BC)of doped system.The descriptor of HER can be expressed asΔG_(H^(*))=1.59×√|0.188ΔΦ+d BC+0.120|1/2-0.166 with a high determination coefficient(R^(2)=0.807).Consistent with the theoretical prediction,experimental results show that the Al-CoP delivers superior electrocatalytic HER activity with a low overpotential of75 m V to drive a current density of 10 mA cm^(-2),while the overpotentials for undoped CoP,Mo-CoP,and V-CoP are 206,134,and 83 m V,respectively.The current work proves that theΔΦis the most significant regulatory parameter ofΔG_(H^(*))for ion-doped electrocatalysts.This finding can drive the discovery of high-performance ion-doped electrocatalysts,which is crucial for electrocatalytic water splitting.

Benchmarking calculations of excitation energies and transition properties with spectroscopic accuracy of highly charged ions used for the fusion plasma and astrophysical plasma

Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics in fusion and astrophysical plasmas. In this work, we mainly focus on reviewing our two projects performed in the past decade. One is about the ions with Z■30 that are generally of astrophysical interest, and the other one is about the highly charged krypton(Z = 36)and tungsten(Z = 74) ions that are relevant in research of magnetic confinement fusion. Two different and independent methods, namely, multiconfiguration Dirac–Hartree–Fock(MCDHF) and the relativistic many-body perturbation theory(RMBPT) are usually used in our studies. As a complement/extension to our previous works for highly charged tungsten ions with open M-shell and open N-shell, we also mainly focus on presenting and discussing our complete RMBPT and MCDHF calculations for the excitation energies, wavelengths, electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2) transition properties, and level lifetimes for the lowest 148 levels belonging to the 3l3configurations in Al-like W61+. We also summarize the uncertainties of our systematical theoretical calculations, by cross-checking/validating our datasets from our RMBPT and MCDHF calculations, and by detailed comparisons with available accurate observations and other theoretical calculations. The data are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.10569.

Structural,electronic,and Li-ion mobility properties of garnet-type Li_(7)La_(3)Zr_(2)O_(12) surface:An insight from first-principles calculations

Garnet-type Li_(7)La_(3)Zr_(2)O_(12)(LLZO) is a promising solid-state electrolyte for Li-ion batteries,but Li-dendrite's formation greatly limits the applications.In this paper,we systematically investigate the stability,electronic properties,and Li-ion mobility of the LLZO surface by the ifrst-principles calculations.We consider the(110) and(001) slab structures with different terminations in the t-and c-LLZO.Our results indicate that both(110) and(001) surfaces prefer to form Li-rich termination due to their low surface energies for either t-or c-LLZO.Moreover,with the decrease of Li contents the stability of Li-rich surfaces is improved initially and degrades later.Unfortunately,the localized surface states at the Fermi level can induce the formation of metallic Li on the Li-rich surfaces.In comparison,Li/La-termination has a relatively low metallic Li formation tendency due to its rather low diffusion barrier.In fact,Li-ion can spontaneously migrate along path II(Li3→Li2) on the Li/La-T(001) surface.In contrast,it is more difficult for Li-ion diffusion on the Li-T(001) surface,which has a minimum diffusion barrier of 0.50 eV.Interestingly,the minimum diffusion barrier decreases to 0.34 eV when removing four Li-ions from the Li-T(001) surface.Thus,our study suggests that by varying Li contents,the stability and Li-ion diffusion barrier of LLZO surfaces can be altered favorably.These advantages can inhibit the formation of metallic Li on the LLZO surfaces.

Emerging perovskite materials for supercapacitors:Structure,synthesis,modification,advanced characterization,theoretical calculation and electrochemical performance

As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this review,the design and engineering progress of perovskite materials for supercapacitors(SCs)in recent years is summarized.Specifically,the review will focus on four types of perovskites,perovskite oxides,halide perovskites,fluoride perovskites,and multi-perovskites,within the context of their intrinsic structure and corresponding electrochemical performance.A series of experimental variables,such as synthesis,crystal structure,and electrochemical reaction mechanism,will be carefully analyzed by combining various advanced characterization techniques and theoretical calculations.The applications of these materials as electrodes are then featured for various SCs.Finally,we look forward to the prospects and challenges of perovskite-type SCs electrodes,as well as the future research direction.

Utility and Application of a Versatile Analytical Method for MMF Calculation in AC Machines

A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method has been established in early literature. However, its practical applications and significance in advancing the analysis of AC machines need further elaboration. This paper aims to complement VAM by augmenting its theory, offering additional insights into its conclusions, as well as demonstrating its utility in assessing armature windings and its application of calculating torque for permanent magnet synchronous machines(PMSM). This work contributes to advancing the analysis of AC machines and underscores the potential for improved design and performance optimization.

High-throughput calculation-based rational design of Fe-doped MoS_(2) nanosheets for electrocatalytic p H-universal overall water splitting

Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs.

Hemoglobin loss method calculates blood loss during pancreaticoduodenectomy and predicts bleeding-related risk factors

BACKGROUND The common clinical method to evaluate blood loss during pancreaticoduoden-ectomy(PD)is visual inspection,but most scholars believe that this method is extremely subjective and inaccurate.Currently,there is no accurate,objective me-thod to evaluate the amount of blood loss in PD patients.We retrospectively analyzed the clinical data of 341 patients who underwent PD in Shandong Provincial Hospital from March 2017 to February 2019.According to different surgical methods,they were divided into an open PD(OPD)group and a laparoscopic PD(LPD)group.The differences and correlations between the in-traoperative estimation of blood loss(IEBL)obtained by visual inspection and the intraoperative calculation of blood loss(ICBL)obtained using the Hb loss method were analyzed.ICBL,IEBL and perioperative calculation of blood loss(PCBL)were compared between the two groups,and single-factor regression analysis was performed.RESULTS There was no statistically significant difference in the preoperative general patient information between the two groups(P>0.05).PD had an ICBL of 743.2(393.0,1173.1)mL and an IEBL of 100.0(50.0,300.0)mL(P<0.001).There was also a certain correlation between the two(r=0.312,P<0.001).Single-factor analysis of ICBL showed that a history of diabetes[95%confidence interval(CI):53.82-549.62;P=0.017]was an independent risk factor for ICBL.In addition,the single-factor analysis of PCBL showed that body mass index(BMI)(95%CI:0.62-76.75;P=0.046)and preoperative total bilirubin>200μmol/L(95%CI:7.09-644.26;P=0.045)were independent risk factors for PCBL.The ICBLs of the LPD group and OPD group were 767.7(435.4,1249.0)mL and 663.8(347.7,1138.2)mL,respectively(P>0.05).The IEBL of the LPD group 200.0(50.0,200.0)mL was slightly greater than that of the OPD group 100.0(50.0,300.0)mL(P>0.05).PCBL was greater in the LPD group than the OPD group[1061.6(612.3,1632.3)mL vs 806.1(375.9,1347.6)mL](P<0.05).CONCLUSION The ICBL in patients who underwent PD was greater than the IEBL,but there is a certain correlation between the two.The Hb loss method can be used to evaluate intraoperative blood loss.A history of diabetes,preoperative bilirubin>200μmol/L and high BMI increase the patient's risk of bleeding.

Financial Calculation Problems and Countermeasure Analysis of Large-Scale Engineering Construction Projects

The financial aspects of large-scale engineering construction projects profoundly influence their success.Strengthening cost control and establishing a scientific financial evaluation system can enhance the project’s economic benefits,minimize unnecessary costs,and provide decision-makers with a robust financial foundation.Additionally,implementing an effective cash flow control mechanism and conducting a comprehensive assessment of potential project risks can ensure financial stability and mitigate the risk of fund shortages.Developing a practical and feasible fundraising plan,along with stringent fund management practices,can prevent fund wastage and optimize fund utilization efficiency.These measures not only facilitate smooth project progression and improve project management efficiency but also enhance the project’s economic and social outcomes.

Magnetically induced phase separation in the fcc phase and thermodynamic calculations of phase equilibria of the Co-Cr system

Two-phase equilibria between the ferromagnetic fcc and the paramagnetic fcc phase from 800 ℃ to 900 ℃ in the Co-rich region have been detected by the diffusion couple technique. Two phase separation region of the fcc has been confirmed along the Curie temperature.The phase equilibria including the present results and the thermodynamic data of the Co-Cr system reported in the literature were analyzed on the basis of the thermodynamic evaluation. A set of thermodynamic values for the liquid, fcc, hcp, bcc, sigma phases was obtained. The calculated phase equilibria were in good agreement with most of the experimental data.

Three dimensional diagnostic,semidiagnostic and prognostic calculations of current in the East China Sea in April of 1994

Three dimensional diagnostic,semidiagnostic and prognostic models in the σ coordinate are used to compute the current in the East China Sea with wind and hydrographic data obtained from the investigation of ocean fluxes in the East China Sea during the cruise of April 1994.The computed results show that:the density and velocity fields and so on have been adjusted when time t ≈ 23 d, i.e.,the solution of semidiagnostic calculation has been obtained.The quasi steady state solution also has been reached after about 60 d.Comparing the results of diagnostic calculation with those of semidiagnostic and prognostic calculations,it is found that they agree qualitatively.For example,they all show that:(1)The Kuroshio flows along the shelf break of 200～1 000 m isobaths;(2)In the southeastern part of the computational region there is a stronger counter current with an anticyclonic eddy;(3)The volume transport through Section PN is about 30×10 6m 3/s and so on.However there are some quantitative differences between them.For example,(1)For the semidiagnostic results the Kuroshio current is stronger and clearer than that for diagnostic results and the Kuroshio width is more narrow than that for diagnostic results.This shows that the semidiagnostic calculation can better reflect the topography effect;(2)In most computed region the vertical component of velocity intensifies for semidiagnostic result,especially on the shelf break.Comparing the results of semidiagnostic calculation with those of prognostic calculation,they agree qualitatively,and also agree quantitatively in the middle of computed region.

GeoPyTool:A cross-platform software solution for common geological calculations and plots

GeoPyTool is an open source application developed for geological calculations and plots,such as geochemical classification,parameter calculation,basic statistical analysis and diagrams for structural geology.More than acting as a link from raw data stored in Microsoft Excel■(MS Excel)files to vector graphic files,GeoPyTool includes recently developed routines that have not been included in previous software,such as the calculation of the Ce(Ⅳ)/Ce(Ⅲ)ratio for zircons as a method to examine the temporal evolution of oxygen fugacity in the magmatic source for igneous rocks,and the temperature calculator with titanium in zircon and zirconium in rutile.Besides these routines,GeoPyTool also allows users to load any figure from articles or books as a base map.As a Python-based crossplatform program,GeoPyTool works on Windows?,MacOS X?and GNU/Linux.GeoPyTool can do the whole process from data to results without the dependence of Microsoft Excel?,CorelDraw?and other similar software.It takes Excel?XLSX and CSV(Comma Separated Value)as the formats of both the input data source files and the output calculation results files.The figures generated by GeoPyTool can be saved as portable network graphics(PNG),scalable vector graphics(SVG)or portable document format(PDF).Another highlight of GeoPyTool is the multilingual support,the official versio n of GeoPyTool supports both Chinese and English,and additional languages can be loaded through interface files.GeoPyTool is still in the development stage and will be expanded with further geochemical and structural geology routines.As an open source project,all source code of GeoPyTool are accessible on Github(https://github.com/GeoPyTool/GeoPyTool).Users with Python experience can join in the development team and build more complex functions expanding the capabilities of GeoPyTool.

Comparisons between numerical calculations and measurements in vaned diffuser of SHF impeller

The paper presents analysis of the performance and the internal flow behaviour in the vaned diffuser of a radial flow pump using PIV(particle image velocimetry)and pressure probe traverses.PIV measurements have already been performed at middle height inside one diffuser channel passage for a given speed of rotation and various mass flow rates.These results have been already presented in several previous communications.New experiments have been performed using a three-hole pressure probe traverses from hub to shroud diffuser width at different radial locations between the two diffuser geometrical throats.Numerical simulations are also realized with the commercial codes Star CCM+7.02.011 and CFX.Frozen rotor and fully unsteady calculations of the whole pump have been performed.Comparisons between numerical results,previous experimental PIV results and new probe traverses one's are presented and discussed for one mass flow rate.In this respect,a first attempt to take into account fluid leakages between the rotating and fixed part of the pump has been checked since it may affects the real flow structure inside the diffuser.

Comparative study of Mo2Ga2C with superconducting MAX phase Mo2GaC： First-principles calculations

The structural, electronic, optical and thermodynamic properties of Mo_2Ga_2C are investigated using density functional theory(DFT) within the generalized gradient approximation(GGA). The optimized crystal structure is obtained and the lattice parameters are compared with available experimental data. The electronic density of states(DOS) is calculated and analyzed. The metallic behavior for the compound is confirmed and the value of DOS at Fermi level is 4.2 states per unit cell per e V. Technologically important optical parameters(e.g., dielectric function, refractive index, absorption coefficient, photo conductivity, reflectivity, and loss function) are calculated for the first time. The study of dielectric constant(ε1) indicates the Drude-like behavior. The absorption and conductivity spectra suggest that the compound is metallic.The reflectance spectrum shows that this compound has the potential to be used as a solar reflector. The thermodynamic properties such as the temperature and pressure dependent bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient of Mo_2Ga_2C MAX phase are derived from the quasi-harmonic Debye model with phononic effect also for the first time. Analysis of T c expression using available parameter values(DOS, Debye temperature, atomic mass,etc.) suggests that the compound is less likely to be superconductor.

Quantum Chemistry Calculations on the Interaction Between Kaolinite and Gold

The density function and discrete variation method ( DFT - DVM) is used to study the interaction between kaolinite and gold. The correlation among the structure, chemical bond and stability is discussed. Several models are selected without gold and with gold in different directions and sites . The results show that the models with gold on the edge of kaolinite basal layer are more stable than those with gold above or under the layer, the models ivith gold near to [ A1O2 ( OH)4 ] octahedra are more stable than those with gold near to the vacancy without aluminium. The interaction between gold and the surface ions of kaolinite is strong enough to form the surface complexes.