Kirchhoff integral migration imaging is widely used in industrial production due to its advantages of not being limited by observation systems,good target imaging effects,and high computational efficiency.Vertical tra...Kirchhoff integral migration imaging is widely used in industrial production due to its advantages of not being limited by observation systems,good target imaging effects,and high computational efficiency.Vertical transversely isotropic(VTI)media,as a typical anisotropic media,has always been a primary focus of anisotropic migration imaging research.We focus on the problems of low accuracy and efficiency in travel-time calculations associated with conventional Kirchhoff integral migration for VTI media.A travel-time calculation method based on physical-informed neural network(PINN)for VTI media is introduced into the process of Kirchhoff integral migration imaging.Model experiments and field data processing have shown that the travel-time calculation based on PINN can significantly improve both the accuracy and efficiency when compared to traditional finite difference algorithms,there-by enabling high-precision Kirchhoff integral migration imaging for VTI media.展开更多
The calculated and experimental research of sheet resistances of crystalline silicon solar cells by dry laser doping is investigated. The nonlinear numerical model on laser melting of crystalline silicon and liquid-ph...The calculated and experimental research of sheet resistances of crystalline silicon solar cells by dry laser doping is investigated. The nonlinear numerical model on laser melting of crystalline silicon and liquid-phase diffusion of phosphorus atoms by dry laser doping is analyzed by the finite difference method implemented in MATLAB. The melting period and melting depth of crystalline silicon as a function of laser energy density is achieved. The effective liquid-phase diffusion of phosphorus atoms in melting silicon by dry laser doping is confirmed by the rapid decrease of sheet resistances in experimental measurement. The plateau of sheet resistances is reached at around 15 Ω/. The calculated sheet resistances as a function of laser energy density is obtained and the calculated results are in good agreement with the corresponding experimental measurement. Due to the successful verification by comparison between experimental measurement and calculated results, the simulation results could be used to optimize the virtual laser doping parameters.展开更多
We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods includi...We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction （icMRCIq-Q） with different basis sets aug-cc-pVXZ （X=T, Q, 5）. For the first time, the potential energy curves of electronic states of CF2 related icMRCI＋Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures展开更多
An integrated calculated approach based on weakly coupled finite element(FEM)-viscoplastic selfconsistent(VPSC)model was established to simulate the texture evolution during the variable strain path extrusion process ...An integrated calculated approach based on weakly coupled finite element(FEM)-viscoplastic selfconsistent(VPSC)model was established to simulate the texture evolution during the variable strain path extrusion process of magnesium alloys.The spiral die extrusion(SDE)process with additional circumferential shear deformation was applied to investigate the effect of path control on texture adjustment and verify the accuracy of the model.The results indicated that the additional spiral shear resulting from the overall inclined flow path effectively reduced the intensity of the{0002}//ED fiber texture by suppressing basal slip activation in the core area,while the local shear deformation along the spiral equal channel strain path led to the formation of an inclined{0002}//ND plane texture on the side.Using the modified Hall-Petch relationship,the correlation between texture and yield strength was quantified.Specifically,the weakening of the texture effectively suppressed{10-12}tensile twinning,which compensated for the deficiency of compressive yield strength without significantly sacrificing tensile yield strength,and thus improved the tension-compression asymmetry.Furthermore,the strongly inclined{0002}//ND plane texture inhibited the widespread activation of basal slip during tensile yielding,thereby enhancing the yield strength.展开更多
This paper presents the formalism for absorbed dose determination to Aluminum in high-energy electron beams using Rhodotron accelerator. Depth dose curve for Aluminum at electron energy of 10 MeV was calculated. The c...This paper presents the formalism for absorbed dose determination to Aluminum in high-energy electron beams using Rhodotron accelerator. Depth dose curve for Aluminum at electron energy of 10 MeV was calculated. The calculated curve in the model as a function of the depth is compared to the experimental. The agreement of the final results remained well within the expected acceptable range. The calculated values of dose-to-Aluminum are completely fit with the measured values in the range of 0.07% for electron energy of 10 MeV.展开更多
ACPRs of leukopenia in peripheral blood of workers exposed to benzene in small-scale industries are calculated using capture-recapture methods. The results from two figures with 6-month apart demonstrate that the ACPR...ACPRs of leukopenia in peripheral blood of workers exposed to benzene in small-scale industries are calculated using capture-recapture methods. The results from two figures with 6-month apart demonstrate that the ACPR in workers exposed to benzene is 36.81(29. 14-44.48)%, significantly higher than that of control 12.71(7.20-18.22)% (P<0.05),with a relative risk of 2.9. The prevalences of 4 cross-sectional investigations in exposure group calculated with routine method are 18.73%, 26.37%, 27.93%, and 36.76% respectively;in controls, 8.38%, 6.85%, 7.94%, and 15.00% respectively and all fall in the range of 95% CI of ACPR. It is suggested that the methods of calculating ACPR by capture-recapture methods is simple, feasible and efficient, with the results more precise than with traditional methods.展开更多
A few CT-based voxel phantoms were produced to investigate the sensitivity of Monte Carlo simulations of X-ray beam and electron beam to the proportions of elements and the mass densities of the materials used to expr...A few CT-based voxel phantoms were produced to investigate the sensitivity of Monte Carlo simulations of X-ray beam and electron beam to the proportions of elements and the mass densities of the materials used to express the patient’s anatomical structure. The human body can be well outlined by air, lung, adipose, muscle, soft bone and hard bone to calculate the dose distribution with Monte Carlo method. The effects of the calibration curves established by using various CT scanners are not clinically significant based on our investigation. The deviation from the values of cumulative dose volume histogram derived from CT-based voxel phantoms is less than 1% for the given target.展开更多
In Wangjiatun area of the Northern Songliao Basin, reservoir space can be divided into three types: primary pore, secondary pore and fissure according to their origins,which can be subdivided into eight subtypes: macr...In Wangjiatun area of the Northern Songliao Basin, reservoir space can be divided into three types: primary pore, secondary pore and fissure according to their origins,which can be subdivided into eight subtypes: macro-vesicule, shrank primary vesicule, alteration pore, groundmass corrosive pore, normal structural crack, corrosive structural crack, filled structural crack and groundmass shrank crack according to texture and origin of the pore space. It has characteristic of double pore medium. Volcanic porosities of small diameter samples (with diameter of ca. 2.5 cm) and large diameter samples (with diameter of ca. 21.5 cm) were tested in accordance with the characteristic of volcanic reservoir space. Volcanic porosities for small diameter samples correspond with matrix porosities and those of large diameter samples correspond with total porosities including matrix and fractured porosities. Models of the calculated porosity by acoustic wave or density of volcanic reservoir are established in view of those measured data. Comparison of calculated and measuredporosities shows that precision of calculated porosities is lower for rhyolite and tuffites, and higher for basaltand andesite. Relative errors of calculated porosities by model of large diameter samples are lower than those of small diameter samples, i. e. precision of the former is higher than that of the later.展开更多
The high accuracy ab initio calculation method of multi-reference configuration interaction（MRCI） is used to compute the low-lying eight electronic states of CuN.The potential energy curves（PECs） of the X;∑;,1;Π...The high accuracy ab initio calculation method of multi-reference configuration interaction（MRCI） is used to compute the low-lying eight electronic states of CuN.The potential energy curves（PECs） of the X;∑;,1;Π,2;∑;,1;△,1;△,1;∑;,1;Π,and;∑;in a range of R=0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu（;S;） + N（;S;） and Cu（;S;）+N（;D;） dissociation limits.All the possible vibrational levels,rotational constants,and spectral constants for the six bound states of X;∑;,1;Π,2;∑;,1;△,1;∑;,and 1;Π are obtained by solving the radial Schrdinger equation of nuclear motion with the Le Roy provided Level 8.0 program.Also the transition dipole moments from the ground state X;∑;to the excited states 1;Π and 2;∑;are calculated and the result indicates that the 2;∑-X;∑ transition has a much higher transition dipole moment than the 1;Π-X;∑;transition even though the l;Π state is much lower in energy than the 2;∑;state.展开更多
To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe （including： bulk, （001） surface, and （110） surface） are calculated by DPT ＋ U me...To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe （including： bulk, （001） surface, and （110） surface） are calculated by DPT ＋ U method in the present work. The calculated results are as follows. （i） The （110） surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. （ii） For O interstitial doping on SiGe （110） surface, the existences of energy states caused by 0 doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. （iii） The finding about decreased surface work function of O-doped SiGe （110） surface can confirm previous experimental observations. （iv） In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar ceils in the future.展开更多
Ringing, i.e. the emergence of an oscillatory tail behind a wave pulse as it propagates through a medium, is a pervasive artefact in FE and FDTD calculated waveforms. It is known to be a consequence of numerical dispe...Ringing, i.e. the emergence of an oscillatory tail behind a wave pulse as it propagates through a medium, is a pervasive artefact in FE and FDTD calculated waveforms. It is known to be a consequence of numerical dispersion arising from the discretization of the equations of motion. The use of an irregular mesh in a FE code has the further consequence of rendering the displacement field increasingly noisy with distance behind the wave front. In this paper these effects are illustrated using the commercial FE package ABAQUS with square and irregular triangular meshes to calculate the progress of a longitudinally polarized Ricker pulse along the axis of a cylindrically shaped aluminium specimen. We are able to give a precise analytical account of the evolution of ringing on the basis of a low order approximation for the dispersion relation of the discretized equations of motion. A qualitative account is provided of the generation of noise in the use of an irregular triangular mesh.展开更多
Currently, accounting practices is restrained by the concept that financial accounting is based on the transaction. It excludes some important resources, like internal generated goodwill, from the accounting calculati...Currently, accounting practices is restrained by the concept that financial accounting is based on the transaction. It excludes some important resources, like internal generated goodwill, from the accounting calculation system. So it fails to fully reflect the enterprise resource and their operating effects. Based on the analysis on recent demand and supply of accounting information, this paper proposes the view that financial accounting should be based on the value. In the authors＇ opinion, both the internal generated goodwill and the purchased goodwill have the same essence. They should be brought into the accounting system. Accounting should put the enterprise resource as its object, and the area of calculation should include enterprise resource＇s origin and composition of valuation, such as liabilities, equity and the remained of the rights, profit and comprehensive income and so on. Accounting should provide the information about the value and comprehensive income of the enterprise.展开更多
Low-density superalloys often exhibit low yield strength in the intermediate temperature range(300−650℃).To enhance yield performance in this range,the CALPHAD method was used to design a new Co-based superalloy.The ...Low-density superalloys often exhibit low yield strength in the intermediate temperature range(300−650℃).To enhance yield performance in this range,the CALPHAD method was used to design a new Co-based superalloy.The Co−30Ni−10Al−3V−6Ti−2Ta alloy,designed based onγʹphase dissolution temperature and phase fraction,was synthesized via arc melting and heat treatment.Phase transition temperatures,microstructure evolution,and hightemperature mechanical properties were characterized by differential scanning calorimetry,scanning electron microscopy,dual-beam TEM,and compression tests.Results show that the alloy has low density(8.15 g/cm^(3))and highγʹdissolution temperature(1234℃),along with unique yield strength retention from room temperature to 650℃.The yield strength anomaly(YSA)is attributed to high stacking fault energy and activation of the Kear−Wilsdorf locking mechanism,contributing to superior high-temperature stability of the alloy.The yield strength of this alloy outperforms other lowdensity Co-based superalloys in the temperature range of 23−650℃.展开更多
The adsorptive denitrification performance of MIL-101(Cr)-0.5 toward pyridine,aniline or quinoline in simulated fuels with basic nitrogen content of 1732μg/g was evaluated separately.Furthermore,the effects of adsorp...The adsorptive denitrification performance of MIL-101(Cr)-0.5 toward pyridine,aniline or quinoline in simulated fuels with basic nitrogen content of 1732μg/g was evaluated separately.Furthermore,the effects of adsorption temperature,adsorption time and adsorbent dosage on their adsorptive denitrification performance were systematically investigated.The experimental results demonstrated that under a fixed adsorbent dosage of 0.05 g and a simulated fuel volume of 10 mL,the optimal removal efficiency for aniline was achieved at 30℃ within 30 min,whereas higher temperatures and longer times(40℃and 40 min)were required for effective removal of pyridine and quinoline.Density Functional Theory(DFT)calculations were conducted via Materials Studio(MS)software to study the adsorptive denitrification mechanism of MIL-101(Cr)toward these three basic nitrogen-containing compounds.The simulation calculation results revealed that the interaction between pyridine and MIL-101(Cr)primarily involved coordination adsorption.In contrast,the interaction between aniline or quinoline and MIL-101(Cr)proceeded mainly through coordination,with additional contributions fromπ-complexation and hydrogen bonding.The overall adsorption strength order is pyridine>aniline>quinoline.During the adsorption process,pyridine and quinoline transfer electrons to the MIL-101(Cr)surface through the H→C→N→Cr^(3+)pathway,while aniline transfers electrons to the MIL-101(Cr)surface through various pathways,including N→Cr^(3+),N→C→Cr^(3+)and N→H→O.Furthermore,adsorption kinetics studies indicated that the adsorption processes for all three basic nitrogen-containing compounds followed the quasi second order kinetic models.The experimental results on the effect of benzene on the adsorptive denitrification performance of MIL-101(Cr)-0.5 demonstrated that benzene exerted a more significant impact on the adsorption of aniline and quinoline.Finally,the adsorbent was regenerated using ethanol washing.It was found that MIL-101(Cr)-0.5 retained stable denitrification performance after two regeneration cycles.展开更多
The efficiency and stability of catalysts for photocatalytic hydrogen evolution(PHE)are largely governed by the charge transfer behaviors across the heterojunction interfaces.In this study,CuO,a typical semiconductor ...The efficiency and stability of catalysts for photocatalytic hydrogen evolution(PHE)are largely governed by the charge transfer behaviors across the heterojunction interfaces.In this study,CuO,a typical semiconductor featuring a broad spectral absorption range,is successfully employed as the electron acceptor to combine with CdS for constructing a S-scheme heterojunction.The optimized photocatalyst(CdSCuO2∶1)delivers an exceptional hydrogen evolution rate of 18.89 mmol/(g·h),4.15-fold higher compared with bare CdS.X-ray photoelectron spectroscopy(XPS)and ultraviolet-visible diffuse reflection absorption spectroscopy(UV-vis DRS)confirmed the S-scheme band structure of the composites.Moreover,the surface photovoltage(SPV)and electron paramagnetic resonance(EPR)indicated that the photogenerated electrons and photogenerated holes of CdS-CuO2∶1 were respectively transferred to the conduction band(CB)of CdS with a higher reduction potential and the valence band(VB)of CuO with a higher oxidation potential under illumination,as expected for the S-scheme mechanism.Density-functional-theory calculations of the electron density difference(EDD)disclose an interfacial electric field oriented from CdS to CuO.This built-in field suppresses charge recombination and accelerates carrier migration,rationalizing the markedly enhanced PHE activity.This study offers a novel strategy for designing S-scheme heterojunctions with high light harvesting and charge utilization toward sustainable solar-tohydrogen conversion.展开更多
With the development of hydrate technology,more and more applications have been appeared in many areas.However,hydrate additive is always one research hotspot,it has attracted more and more attention.The influence of ...With the development of hydrate technology,more and more applications have been appeared in many areas.However,hydrate additive is always one research hotspot,it has attracted more and more attention.The influence of two biosurfactants on CO_(2) hydrate formation process were investigated.Through the investigation of experiment research,rhamnolipid and sophorolipid had the promotion effect on CO_(2) hydrate formation kinetics.Hydrate gas storage reached the maximum value 32.01(volume ratio)and conversion ratio of water to hydrate was 19.42%when sophorolipid concentration was 0.05%(mass).Hydrate gas storage capacity reached the maximum value 31.22(volume ratio)and conversion ratio of water to hydrate was 18.94%when rhamnolipid concentration was 0.05%(mass).Through the comparison of gas storage capacity and hydrate formation rate,sophorolipid had stronger promotion effect on CO_(2) hydrate formation kinetics than rhamnolipid.It increased the depth of gas hydration reaction.CO_(2) hydrate formation gas was carried out under the condition of constant temperature and volume.Hydration number was considered in the hydrate calculation process.Combined with hydrate formation kinetic theory of Chen–Guo model,the hydrated gas volume was compared with remaining volume of reactor.This model could calculate the change of CO_(2) hydrate gas storage capacity over time.The calculated values of gas storage was in good agreement with experimental values.So this study has the better guiding function for relevant hydrate technology application.展开更多
The hydrogen evolution reaction(HER) is a key process in electrocatalytic water splitting for hydrogen production,yet it is often limited by sluggish H^(*)-OH adsorption and H*binding kinetics.We obtained Rumodified N...The hydrogen evolution reaction(HER) is a key process in electrocatalytic water splitting for hydrogen production,yet it is often limited by sluggish H^(*)-OH adsorption and H*binding kinetics.We obtained Rumodified Ni O nanoparticles(Ru-Ni O/NF) with enhanced HER properties by substituting ruthenium(Ru)for Ni atoms in the Ni O(200) crystalline facets on nickel foam by a one-step electrodeposition technique.This novel catalyst exhibits a significantly reduced H^(*)-OH adsorption energy and improved kinetics,with an overpotential of only 60 mV at 10 mA/cm^(2) and a Tafel slope of 26.19 mV/dec.The Ru-Ni O/NF maintains its activity for over 115 h,outperforming NiO/NF by reducing the overpotential by 177 mV.DFT calculations confirm that the addition of Ru to NiO enhances the HER kinetics by modifying the electronic structure,optimizing the surface chemistry,stabilizing the intermediates,lowering the energy barriers,and facilitating efficient charge transfer through a robust three-dimensional structure,resulting in a change in the rate-limiting step and a significant reduction in the Gibbs free energy.This study presents a highly efficient HER catalyst and offers insights into designing advanced NiO-based electrocatalysts by reducing reaction energy barriers.展开更多
Charge-transfer complexes(CTCs)have emerged as promising n-type organic thermoelectric(TE)materials due to their inherent high electrical conductivity and tunable transport polarities.In this study,we performed a comp...Charge-transfer complexes(CTCs)have emerged as promising n-type organic thermoelectric(TE)materials due to their inherent high electrical conductivity and tunable transport polarities.In this study,we performed a comprehensive first-principles investigation on the TE properties of nine CTCs comprised of 2,7-dialkyl[1]benzothieno[3,2-b][1]benzothiophenes(CnBTBT,n=4,8,12)as donors and fluorinated derivatives of tetracyanoquinodimethane(F_(m)TCNQ,m=0,2,4)as acceptors,aiming to identify high-performance n-type organic TE materials and elucidate the underlying structure-property relationships.Our calculation results,based on the Boltzmann transport equation and deformation potential theory,reveal that the length of the alkyl side chains and the number of fluorine substitutions significantly impact their electronic structures and TE properties.Notably,the CnBTBT-F_(m)TCNQ CTCs with shorter alkyl chains and more fluorine substitution demonstrate superior n-type characteristics,particularly C4BTBT-F4TCNQ,which achieves an excellent power factor of 671µW cm^(-1) K^(-2) at an optimal charge carrier concentration.Our findings not only clarify the critical role of molecular engineering in CTC-based TE materials but also provide valuable guidance for developing high-efficiency organic TE materials with versatile practical applications.展开更多
Oxygen evolution reaction(OER)is widely recognized as a bottleneck of water electrolysis.To determine the underlying reaction mechanisms,particularly the relative contribution of the adsorbate evolution mechanism(AEM)...Oxygen evolution reaction(OER)is widely recognized as a bottleneck of water electrolysis.To determine the underlying reaction mechanisms,particularly the relative contribution of the adsorbate evolution mechanism(AEM)and lattice-oxygen participation mechanism(LOM),we conduct a comprehensive investigation combining Density Functional Theory(DFT)calculations and experimental validation.Our theoretical analysis of doped RuO_(2)catalysts reveals that heteroatom doping(Ni,Cu,and Zn)induces significant local charge transfer,leading to the increased charge state of Ru and the downshifted d-band center.This,in turn,enables the mechanism switching from the conventional AEM to the more efficient LOM,and finally improves OER activity.We also establish a simple yet powerful descriptor,Ne of Ru(representing charge density of Ru sites),which enables accurate prediction of both catalytic activity and stability.Guided by these theoretical predictions,we successfully synthesize a Ni-doped RuO_(2)catalyst,which exhibits excellent OER activity and stability in acidic media,achieving an overpotential of just 156 mV and maintaining stability for 4000 h at 10 mA cm^(−2),significantly surpassing the performance of the commercial RuO_(2).These findings not only provide fundamental insights into the mechanism-switching behavior in OER catalysis but also offer a practical strategy for designing high-performance,stable electrocatalysts for acidic water electrolysis.展开更多
基金funded by the Open Fund of No.1 Institute of Geology and Mineral Resources of Shan-dong Province(No.2022DY03)the National Natural Sci-ence Foundation of China(Nos.42074138 and 42206195)the Wenhai Program of the ST Fund of Laoshan Labo-ratory(No.LSKJ202204803).
文摘Kirchhoff integral migration imaging is widely used in industrial production due to its advantages of not being limited by observation systems,good target imaging effects,and high computational efficiency.Vertical transversely isotropic(VTI)media,as a typical anisotropic media,has always been a primary focus of anisotropic migration imaging research.We focus on the problems of low accuracy and efficiency in travel-time calculations associated with conventional Kirchhoff integral migration for VTI media.A travel-time calculation method based on physical-informed neural network(PINN)for VTI media is introduced into the process of Kirchhoff integral migration imaging.Model experiments and field data processing have shown that the travel-time calculation based on PINN can significantly improve both the accuracy and efficiency when compared to traditional finite difference algorithms,there-by enabling high-precision Kirchhoff integral migration imaging for VTI media.
基金Supported by the National Natural Science Foundation of China under Grant No 61306076
文摘The calculated and experimental research of sheet resistances of crystalline silicon solar cells by dry laser doping is investigated. The nonlinear numerical model on laser melting of crystalline silicon and liquid-phase diffusion of phosphorus atoms by dry laser doping is analyzed by the finite difference method implemented in MATLAB. The melting period and melting depth of crystalline silicon as a function of laser energy density is achieved. The effective liquid-phase diffusion of phosphorus atoms in melting silicon by dry laser doping is confirmed by the rapid decrease of sheet resistances in experimental measurement. The plateau of sheet resistances is reached at around 15 Ω/. The calculated sheet resistances as a function of laser energy density is obtained and the calculated results are in good agreement with the corresponding experimental measurement. Due to the successful verification by comparison between experimental measurement and calculated results, the simulation results could be used to optimize the virtual laser doping parameters.
基金Supported by the 2014 Postdoctoral Sustentation Fund of Qingdao under Grant No 01020120517the Natural Science Foundation of Shandong Province under Grant No ZR2014AP001+1 种基金the National Natural Science Foundation of China under Grant No11447226the Scientific Research Foundation of Shandong University of Science and Technology for Recruited Talents under Grant No 2015RCJJ015
文摘We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction （icMRCIq-Q） with different basis sets aug-cc-pVXZ （X=T, Q, 5）. For the first time, the potential energy curves of electronic states of CF2 related icMRCI＋Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures
基金supported by the National Natural Science Foundation of China(Grant Nos.51975146,52205344)Shandong Province Natural Science Foundation(Grant No.ZR2020QE171)supported by the National Research Foundation of Korea(NRF)grant funded by the Korea government(MSIP)(Nos.NRF-2021R1A2C3006662,NRF-2022R1A5A1030054).
文摘An integrated calculated approach based on weakly coupled finite element(FEM)-viscoplastic selfconsistent(VPSC)model was established to simulate the texture evolution during the variable strain path extrusion process of magnesium alloys.The spiral die extrusion(SDE)process with additional circumferential shear deformation was applied to investigate the effect of path control on texture adjustment and verify the accuracy of the model.The results indicated that the additional spiral shear resulting from the overall inclined flow path effectively reduced the intensity of the{0002}//ED fiber texture by suppressing basal slip activation in the core area,while the local shear deformation along the spiral equal channel strain path led to the formation of an inclined{0002}//ND plane texture on the side.Using the modified Hall-Petch relationship,the correlation between texture and yield strength was quantified.Specifically,the weakening of the texture effectively suppressed{10-12}tensile twinning,which compensated for the deficiency of compressive yield strength without significantly sacrificing tensile yield strength,and thus improved the tension-compression asymmetry.Furthermore,the strongly inclined{0002}//ND plane texture inhibited the widespread activation of basal slip during tensile yielding,thereby enhancing the yield strength.
文摘This paper presents the formalism for absorbed dose determination to Aluminum in high-energy electron beams using Rhodotron accelerator. Depth dose curve for Aluminum at electron energy of 10 MeV was calculated. The calculated curve in the model as a function of the depth is compared to the experimental. The agreement of the final results remained well within the expected acceptable range. The calculated values of dose-to-Aluminum are completely fit with the measured values in the range of 0.07% for electron energy of 10 MeV.
文摘ACPRs of leukopenia in peripheral blood of workers exposed to benzene in small-scale industries are calculated using capture-recapture methods. The results from two figures with 6-month apart demonstrate that the ACPR in workers exposed to benzene is 36.81(29. 14-44.48)%, significantly higher than that of control 12.71(7.20-18.22)% (P<0.05),with a relative risk of 2.9. The prevalences of 4 cross-sectional investigations in exposure group calculated with routine method are 18.73%, 26.37%, 27.93%, and 36.76% respectively;in controls, 8.38%, 6.85%, 7.94%, and 15.00% respectively and all fall in the range of 95% CI of ACPR. It is suggested that the methods of calculating ACPR by capture-recapture methods is simple, feasible and efficient, with the results more precise than with traditional methods.
基金The project supported by the An Hui Natural Science Foundation (No. 01043601)
文摘A few CT-based voxel phantoms were produced to investigate the sensitivity of Monte Carlo simulations of X-ray beam and electron beam to the proportions of elements and the mass densities of the materials used to express the patient’s anatomical structure. The human body can be well outlined by air, lung, adipose, muscle, soft bone and hard bone to calculate the dose distribution with Monte Carlo method. The effects of the calibration curves established by using various CT scanners are not clinically significant based on our investigation. The deviation from the values of cumulative dose volume histogram derived from CT-based voxel phantoms is less than 1% for the given target.
文摘In Wangjiatun area of the Northern Songliao Basin, reservoir space can be divided into three types: primary pore, secondary pore and fissure according to their origins,which can be subdivided into eight subtypes: macro-vesicule, shrank primary vesicule, alteration pore, groundmass corrosive pore, normal structural crack, corrosive structural crack, filled structural crack and groundmass shrank crack according to texture and origin of the pore space. It has characteristic of double pore medium. Volcanic porosities of small diameter samples (with diameter of ca. 2.5 cm) and large diameter samples (with diameter of ca. 21.5 cm) were tested in accordance with the characteristic of volcanic reservoir space. Volcanic porosities for small diameter samples correspond with matrix porosities and those of large diameter samples correspond with total porosities including matrix and fractured porosities. Models of the calculated porosity by acoustic wave or density of volcanic reservoir are established in view of those measured data. Comparison of calculated and measuredporosities shows that precision of calculated porosities is lower for rhyolite and tuffites, and higher for basaltand andesite. Relative errors of calculated porosities by model of large diameter samples are lower than those of small diameter samples, i. e. precision of the former is higher than that of the later.
文摘The high accuracy ab initio calculation method of multi-reference configuration interaction（MRCI） is used to compute the low-lying eight electronic states of CuN.The potential energy curves（PECs） of the X;∑;,1;Π,2;∑;,1;△,1;△,1;∑;,1;Π,and;∑;in a range of R=0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu（;S;） + N（;S;） and Cu（;S;）+N（;D;） dissociation limits.All the possible vibrational levels,rotational constants,and spectral constants for the six bound states of X;∑;,1;Π,2;∑;,1;△,1;∑;,and 1;Π are obtained by solving the radial Schrdinger equation of nuclear motion with the Le Roy provided Level 8.0 program.Also the transition dipole moments from the ground state X;∑;to the excited states 1;Π and 2;∑;are calculated and the result indicates that the 2;∑-X;∑ transition has a much higher transition dipole moment than the 1;Π-X;∑;transition even though the l;Π state is much lower in energy than the 2;∑;state.
基金Project supported by the Natural Science Foundation of Yunnan Province,China(Grant No.2015FB123)the 18th Yunnan Province Young Academic and Technical Leaders Reserve Talent Project,China(Grant No.2015HB015)the National Natural Science Foundation of China(Grant No.U1037604)
文摘To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe （including： bulk, （001） surface, and （110） surface） are calculated by DPT ＋ U method in the present work. The calculated results are as follows. （i） The （110） surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. （ii） For O interstitial doping on SiGe （110） surface, the existences of energy states caused by 0 doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. （iii） The finding about decreased surface work function of O-doped SiGe （110） surface can confirm previous experimental observations. （iv） In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar ceils in the future.
文摘Ringing, i.e. the emergence of an oscillatory tail behind a wave pulse as it propagates through a medium, is a pervasive artefact in FE and FDTD calculated waveforms. It is known to be a consequence of numerical dispersion arising from the discretization of the equations of motion. The use of an irregular mesh in a FE code has the further consequence of rendering the displacement field increasingly noisy with distance behind the wave front. In this paper these effects are illustrated using the commercial FE package ABAQUS with square and irregular triangular meshes to calculate the progress of a longitudinally polarized Ricker pulse along the axis of a cylindrically shaped aluminium specimen. We are able to give a precise analytical account of the evolution of ringing on the basis of a low order approximation for the dispersion relation of the discretized equations of motion. A qualitative account is provided of the generation of noise in the use of an irregular triangular mesh.
文摘Currently, accounting practices is restrained by the concept that financial accounting is based on the transaction. It excludes some important resources, like internal generated goodwill, from the accounting calculation system. So it fails to fully reflect the enterprise resource and their operating effects. Based on the analysis on recent demand and supply of accounting information, this paper proposes the view that financial accounting should be based on the value. In the authors＇ opinion, both the internal generated goodwill and the purchased goodwill have the same essence. They should be brought into the accounting system. Accounting should put the enterprise resource as its object, and the area of calculation should include enterprise resource＇s origin and composition of valuation, such as liabilities, equity and the remained of the rights, profit and comprehensive income and so on. Accounting should provide the information about the value and comprehensive income of the enterprise.
基金supported by the National Natural Science Foundation of China(Nos.51831007,52101135)the Shenzhen Science and Technology Program,China(No.SGDX20210823104002016)the Guangdong Basic and Applied Basic Research Foundation,China(Nos.2021B1515120071,JCYJ20220531095217039)。
文摘Low-density superalloys often exhibit low yield strength in the intermediate temperature range(300−650℃).To enhance yield performance in this range,the CALPHAD method was used to design a new Co-based superalloy.The Co−30Ni−10Al−3V−6Ti−2Ta alloy,designed based onγʹphase dissolution temperature and phase fraction,was synthesized via arc melting and heat treatment.Phase transition temperatures,microstructure evolution,and hightemperature mechanical properties were characterized by differential scanning calorimetry,scanning electron microscopy,dual-beam TEM,and compression tests.Results show that the alloy has low density(8.15 g/cm^(3))and highγʹdissolution temperature(1234℃),along with unique yield strength retention from room temperature to 650℃.The yield strength anomaly(YSA)is attributed to high stacking fault energy and activation of the Kear−Wilsdorf locking mechanism,contributing to superior high-temperature stability of the alloy.The yield strength of this alloy outperforms other lowdensity Co-based superalloys in the temperature range of 23−650℃.
基金Supported by Basic Scientific Research Project of the Liaoning Provincial Department of Education Has Been Unveiled to Facilitate Local Project Funding (JYTMS20230835)Enhanced Scientific Research Project Funded by the Departmentof Higher Education in Liaoning Province (General program)(JYTMS20230852)。
文摘The adsorptive denitrification performance of MIL-101(Cr)-0.5 toward pyridine,aniline or quinoline in simulated fuels with basic nitrogen content of 1732μg/g was evaluated separately.Furthermore,the effects of adsorption temperature,adsorption time and adsorbent dosage on their adsorptive denitrification performance were systematically investigated.The experimental results demonstrated that under a fixed adsorbent dosage of 0.05 g and a simulated fuel volume of 10 mL,the optimal removal efficiency for aniline was achieved at 30℃ within 30 min,whereas higher temperatures and longer times(40℃and 40 min)were required for effective removal of pyridine and quinoline.Density Functional Theory(DFT)calculations were conducted via Materials Studio(MS)software to study the adsorptive denitrification mechanism of MIL-101(Cr)toward these three basic nitrogen-containing compounds.The simulation calculation results revealed that the interaction between pyridine and MIL-101(Cr)primarily involved coordination adsorption.In contrast,the interaction between aniline or quinoline and MIL-101(Cr)proceeded mainly through coordination,with additional contributions fromπ-complexation and hydrogen bonding.The overall adsorption strength order is pyridine>aniline>quinoline.During the adsorption process,pyridine and quinoline transfer electrons to the MIL-101(Cr)surface through the H→C→N→Cr^(3+)pathway,while aniline transfers electrons to the MIL-101(Cr)surface through various pathways,including N→Cr^(3+),N→C→Cr^(3+)and N→H→O.Furthermore,adsorption kinetics studies indicated that the adsorption processes for all three basic nitrogen-containing compounds followed the quasi second order kinetic models.The experimental results on the effect of benzene on the adsorptive denitrification performance of MIL-101(Cr)-0.5 demonstrated that benzene exerted a more significant impact on the adsorption of aniline and quinoline.Finally,the adsorbent was regenerated using ethanol washing.It was found that MIL-101(Cr)-0.5 retained stable denitrification performance after two regeneration cycles.
文摘The efficiency and stability of catalysts for photocatalytic hydrogen evolution(PHE)are largely governed by the charge transfer behaviors across the heterojunction interfaces.In this study,CuO,a typical semiconductor featuring a broad spectral absorption range,is successfully employed as the electron acceptor to combine with CdS for constructing a S-scheme heterojunction.The optimized photocatalyst(CdSCuO2∶1)delivers an exceptional hydrogen evolution rate of 18.89 mmol/(g·h),4.15-fold higher compared with bare CdS.X-ray photoelectron spectroscopy(XPS)and ultraviolet-visible diffuse reflection absorption spectroscopy(UV-vis DRS)confirmed the S-scheme band structure of the composites.Moreover,the surface photovoltage(SPV)and electron paramagnetic resonance(EPR)indicated that the photogenerated electrons and photogenerated holes of CdS-CuO2∶1 were respectively transferred to the conduction band(CB)of CdS with a higher reduction potential and the valence band(VB)of CuO with a higher oxidation potential under illumination,as expected for the S-scheme mechanism.Density-functional-theory calculations of the electron density difference(EDD)disclose an interfacial electric field oriented from CdS to CuO.This built-in field suppresses charge recombination and accelerates carrier migration,rationalizing the markedly enhanced PHE activity.This study offers a novel strategy for designing S-scheme heterojunctions with high light harvesting and charge utilization toward sustainable solar-tohydrogen conversion.
基金supported by the Science Foundation of Zhejiang Pharmaceutical University Science Foundation of XIAO2024006General project of Education Department of Zhejiang Province(2024116/Y202456535)Fenghua District Science and Technology Association Natural Science Foundation Project 05,which were greatly acknowledged.
文摘With the development of hydrate technology,more and more applications have been appeared in many areas.However,hydrate additive is always one research hotspot,it has attracted more and more attention.The influence of two biosurfactants on CO_(2) hydrate formation process were investigated.Through the investigation of experiment research,rhamnolipid and sophorolipid had the promotion effect on CO_(2) hydrate formation kinetics.Hydrate gas storage reached the maximum value 32.01(volume ratio)and conversion ratio of water to hydrate was 19.42%when sophorolipid concentration was 0.05%(mass).Hydrate gas storage capacity reached the maximum value 31.22(volume ratio)and conversion ratio of water to hydrate was 18.94%when rhamnolipid concentration was 0.05%(mass).Through the comparison of gas storage capacity and hydrate formation rate,sophorolipid had stronger promotion effect on CO_(2) hydrate formation kinetics than rhamnolipid.It increased the depth of gas hydration reaction.CO_(2) hydrate formation gas was carried out under the condition of constant temperature and volume.Hydration number was considered in the hydrate calculation process.Combined with hydrate formation kinetic theory of Chen–Guo model,the hydrated gas volume was compared with remaining volume of reactor.This model could calculate the change of CO_(2) hydrate gas storage capacity over time.The calculated values of gas storage was in good agreement with experimental values.So this study has the better guiding function for relevant hydrate technology application.
基金supported by the National Natural Science Foundation of China (No.22275052)Department of Science and Technology of Hubei Province (Nos.2025AFA111 and 2024CSA076)。
文摘The hydrogen evolution reaction(HER) is a key process in electrocatalytic water splitting for hydrogen production,yet it is often limited by sluggish H^(*)-OH adsorption and H*binding kinetics.We obtained Rumodified Ni O nanoparticles(Ru-Ni O/NF) with enhanced HER properties by substituting ruthenium(Ru)for Ni atoms in the Ni O(200) crystalline facets on nickel foam by a one-step electrodeposition technique.This novel catalyst exhibits a significantly reduced H^(*)-OH adsorption energy and improved kinetics,with an overpotential of only 60 mV at 10 mA/cm^(2) and a Tafel slope of 26.19 mV/dec.The Ru-Ni O/NF maintains its activity for over 115 h,outperforming NiO/NF by reducing the overpotential by 177 mV.DFT calculations confirm that the addition of Ru to NiO enhances the HER kinetics by modifying the electronic structure,optimizing the surface chemistry,stabilizing the intermediates,lowering the energy barriers,and facilitating efficient charge transfer through a robust three-dimensional structure,resulting in a change in the rate-limiting step and a significant reduction in the Gibbs free energy.This study presents a highly efficient HER catalyst and offers insights into designing advanced NiO-based electrocatalysts by reducing reaction energy barriers.
基金supported by the Strategic Priority Research Program of the Chinese Academy of Science(No.XDB0520000)the National Natural Science Foundation of China(Nos.52273170 and 52394271)the National Key R&D Program of China(No.2022YFA1203200).
文摘Charge-transfer complexes(CTCs)have emerged as promising n-type organic thermoelectric(TE)materials due to their inherent high electrical conductivity and tunable transport polarities.In this study,we performed a comprehensive first-principles investigation on the TE properties of nine CTCs comprised of 2,7-dialkyl[1]benzothieno[3,2-b][1]benzothiophenes(CnBTBT,n=4,8,12)as donors and fluorinated derivatives of tetracyanoquinodimethane(F_(m)TCNQ,m=0,2,4)as acceptors,aiming to identify high-performance n-type organic TE materials and elucidate the underlying structure-property relationships.Our calculation results,based on the Boltzmann transport equation and deformation potential theory,reveal that the length of the alkyl side chains and the number of fluorine substitutions significantly impact their electronic structures and TE properties.Notably,the CnBTBT-F_(m)TCNQ CTCs with shorter alkyl chains and more fluorine substitution demonstrate superior n-type characteristics,particularly C4BTBT-F4TCNQ,which achieves an excellent power factor of 671µW cm^(-1) K^(-2) at an optimal charge carrier concentration.Our findings not only clarify the critical role of molecular engineering in CTC-based TE materials but also provide valuable guidance for developing high-efficiency organic TE materials with versatile practical applications.
基金supported by the National Natural Science Foundation of China(22472104)Guangdong Basic and Applied Basic Research Foundation(2024A1515012075,2024A1515010028)the Postdoctoral Fellowship Program of CPS Funder(GZC20241083,2025M771117)。
文摘Oxygen evolution reaction(OER)is widely recognized as a bottleneck of water electrolysis.To determine the underlying reaction mechanisms,particularly the relative contribution of the adsorbate evolution mechanism(AEM)and lattice-oxygen participation mechanism(LOM),we conduct a comprehensive investigation combining Density Functional Theory(DFT)calculations and experimental validation.Our theoretical analysis of doped RuO_(2)catalysts reveals that heteroatom doping(Ni,Cu,and Zn)induces significant local charge transfer,leading to the increased charge state of Ru and the downshifted d-band center.This,in turn,enables the mechanism switching from the conventional AEM to the more efficient LOM,and finally improves OER activity.We also establish a simple yet powerful descriptor,Ne of Ru(representing charge density of Ru sites),which enables accurate prediction of both catalytic activity and stability.Guided by these theoretical predictions,we successfully synthesize a Ni-doped RuO_(2)catalyst,which exhibits excellent OER activity and stability in acidic media,achieving an overpotential of just 156 mV and maintaining stability for 4000 h at 10 mA cm^(−2),significantly surpassing the performance of the commercial RuO_(2).These findings not only provide fundamental insights into the mechanism-switching behavior in OER catalysis but also offer a practical strategy for designing high-performance,stable electrocatalysts for acidic water electrolysis.
