Polar surfaces are prevalent in metal oxides,the interactions between surface species with polar surfaces are different from those with non-polar surfaces,a thorough understanding of the interactions is key to regulat...Polar surfaces are prevalent in metal oxides,the interactions between surface species with polar surfaces are different from those with non-polar surfaces,a thorough understanding of the interactions is key to regulate the performance of heterogeneous catalysts.In this work,we delve into the interaction of Pt_(n)(n=1-4)with polar ZnO(0001)-Zn and ZnO(0001)-O,and the influence of the surface polarity on the electronic structures and reactivity of Pt_(n)by using density functional theory calculations.The results suggest distinct differences in electronic structures of two exposed terminations,leading to different interactions with Pt_(n).The interaction between Pt_(n)and two terminations not only stabilizes the surface and clusters through polar compensation,but also induces opposite charges on the cluster at two terminations.Remarkably,the Pearson correlation coefficient reveals the interdependency between the electronic states of Pt_(n)and its performance in terms of small molecule adsorption/activation.These observations demonstrate the crucial role of surface polarity in regulating the electronic states and catalytic performance of active sites,and offer a possible design principle for supported catalysts.展开更多
The first pandemic wave of coronavirus disease 2019(COVID-19)induced a considerable increase in several antivirals and antibiotics in surface water.The common symptoms of COVID-19 are viral and bacterial infections,wh...The first pandemic wave of coronavirus disease 2019(COVID-19)induced a considerable increase in several antivirals and antibiotics in surface water.The common symptoms of COVID-19 are viral and bacterial infections,while comorbidities(e.g.,hypertension and diabetes)and mental shock(e.g.,insomnia and anxiety)are nonnegligible.Nevertheless,little is known about the long-term impacts of comorbidities and mental shock on organic micropollutants(OMPs)in surface waters.Herein,we monitored 114 OMPs in surface water and wastewater treatment plants(WWTPs)in Wuhan,China,between 2019 and 2021.The pandemic-induced OMP pollution in surface water was confirmed by significant increases in 26 OMP concentrations.Significant increases in four antihypertensives and one diabetic drug suggest that the treatment of comorbidities may induce OMP pollution.Notably,cotinine(a metabolite of nicotine)increased 155 times to 187 ngL1,which might be associated with increased smoking.Additionally,the increases in zolpidem and sulpiride might be the result of worsened insomnia and depression.Hence,it is reasonable to note that mental-health protecting drugs/behavior also contributed to OMP pollution.Among the observed OMPs,telmisartan,lopinavir,and ritonavir were associated with significantly higher ecological risks because of their limited WWTP-removal rate and high ecotoxicity.This study provides new insights into the effects of comorbidities and mental shock on OMPs in surface water during a pandemic and highlights the need to monitor the fate of related pharmaceuticals in the aquatic environment and to improve their removal efficiencies in WWTPs。展开更多
Intelligent Reflecting Surface(IRS),with the potential capability to reconstruct the electromagnetic propagation environment,evolves a new IRSassisted covert communications paradigm to eliminate the negligible detecti...Intelligent Reflecting Surface(IRS),with the potential capability to reconstruct the electromagnetic propagation environment,evolves a new IRSassisted covert communications paradigm to eliminate the negligible detection of malicious eavesdroppers by coherently beaming the scattered signals and suppressing the signals leakage.However,when multiple IRSs are involved,accurate channel estimation is still a challenge due to the extra hardware complexity and communication overhead.Besides the crossinterference caused by massive reflecting paths,it is hard to obtain the close-formed solution for the optimization of covert communications.On this basis,the paper improves a heterogeneous multi-agent deep deterministic policy gradient(MADDPG)approach for the joint active and passive beamforming(Joint A&P BF)optimization without the channel estimation,where the base station(BS)and multiple IRSs are taken as different types of agents and learn to enhance the covert spectrum efficiency(CSE)cooperatively.Thanks to the‘centralized training and distributed execution’feature of MADDPG,each agent can execute the active or passive beamforming independently based on its partial observation without referring to others.Numeral results demonstrate that the proposed deep reinforcement learning(DRL)approach could not only obtain a preferable CSE of legitimate users and a low detection of probability(LPD)of warden,but also alleviate the communication overhead and simplify the IRSs deployment.展开更多
Secondary electron emission(SEE)induced by the positive ion is an essential physical process to influence the dynamics of gas discharge which relies on the specific surface material.Surface charging has a significant ...Secondary electron emission(SEE)induced by the positive ion is an essential physical process to influence the dynamics of gas discharge which relies on the specific surface material.Surface charging has a significant impact on the material properties,thereby affecting the SEE in the plasma-surface interactions.However,it does not attract enough attention in the previous studies.In this paper,SEE dependent on the charged surface of specific materials is described with the computational method combining a density functional theory(DFT)model from the first-principle theory and the theory of Auger neutralization.The effect ofκ-Al2O3 surface charge,as an example,on the ion-induced secondary electron emission coefficient(SEEC)is investigated by analyzing the defect energy level and band structure on the charged surface.Simulation results indicate that,with the surface charge from negative to positive,the SEEC of a part of low ionization energy ions(such as Ei=12.6 eV)increases first and then decreases,exhibiting a nonlinear changing trend.This is quite different from the monotonic decreasing tendency observed in the previous model which simplifies the electronic structure.This irregular increase of the SEEC can be attributed to the lower escaped probability of orbital energy.The results further illustrate that the excessive charge could cause the bottom of the conduction band close to the valence band,thus leading to the decrease of the orbital energy occupied by the excited electrons.The nonlinear change of SEEC demonstrates a more realistic situation of how the electronic structure of material surface influences the SEE process.This work provides an accurate method of calculating SEEC from specific materials,which is urgent in widespread physical scenarios sensitive to surface materials,such as increasingly growing practical applications concerning plasma-surface interactions.展开更多
High-purity germanium(HPGe)detectors,which are used for direct dark matter detection,have the advantages of a low threshold and excellent energy resolution.The surface passivation of HPGe has become crucial for achiev...High-purity germanium(HPGe)detectors,which are used for direct dark matter detection,have the advantages of a low threshold and excellent energy resolution.The surface passivation of HPGe has become crucial for achieving an extremely low energy threshold.In this study,first-principles simulations,passivation film preparation,and metal oxide semiconductor(MOS)capacitor characterization were combined to study surface passivation.Theoretical calculations of the energy band structure of the -H,-OH,and -NH_(2) passivation groups on the surface of Ge were performed,and the interface state density and potential with five different passivation groups with N/O atomic ratios were accurately analyzed to obtain a stable surface state.Based on the theoretical calculation results,the surface passivation layers of the Ge_(2)ON_(2) film were prepared via magnetron sputtering in accordance with the optimum atomic ratio structure.The microstructure,C-V,and I-V electrical properties of the layers,and the passivation effect of the Al/Ge_(2)ON_(2)/Ge MOS were characterized to test the interface state density.The mean interface state density obtained by the Terman method was 8.4×10^(11) cm^(-2) eV^(-1).The processing of germanium oxynitrogen passivation films is expected to be used in direct dark matter detection of the HPGe detector surface passivation technology to reduce the detector leakage currents.展开更多
As a mathematical analysis method,fractal analysis can be used to quantitatively describe irregular shapes with self-similar or self-affine properties.Fractal analysis has been used to characterize the shapes of metal...As a mathematical analysis method,fractal analysis can be used to quantitatively describe irregular shapes with self-similar or self-affine properties.Fractal analysis has been used to characterize the shapes of metal materials at various scales and dimensions.Conventional methods make it difficult to quantitatively describe the relationship between the regular characteristics and properties of metal material surfaces and interfaces.However,fractal analysis can be used to quantitatively describe the shape characteristics of metal materials and to establish the quantitative relationships between the shape characteristics and various properties of metal materials.From the perspective of two-dimensional planes and three-dimensional curved surfaces,this paper reviews the current research status of the fractal analysis of metal precipitate interfaces,metal grain boundary interfaces,metal-deposited film surfaces,metal fracture surfaces,metal machined surfaces,and metal wear surfaces.The relationship between the fractal dimensions and properties of metal material surfaces and interfaces is summarized.Starting from three perspectives of fractal analysis,namely,research scope,image acquisition methods,and calculation methods,this paper identifies the direction of research on fractal analysis of metal material surfaces and interfaces that need to be developed.It is believed that revealing the deep influence mechanism between the fractal dimensions and properties of metal material surfaces and interfaces will be the key research direction of the fractal analysis of metal materials in the future.展开更多
The interaction of O2 with pyrite, marcasite and pyrrhotite surfaces was studied using first-principle calculations to obtain the oxidization mechanisms of these minerals. The results show that the adsorption energy o...The interaction of O2 with pyrite, marcasite and pyrrhotite surfaces was studied using first-principle calculations to obtain the oxidization mechanisms of these minerals. The results show that the adsorption energy of O2 on pyrrhotite surface is the largest, followed by that on marcasite surface and then pyrite surface. O2 molecules adsorbed on pyrite, marcasite and pyrrhotite surfaces are all dissociated. The oxygen atoms and surface atoms of pyrite, marcasite and pyrrhotite surfaces have different bonding structures. Due to more atoms on pyrrhotite and marcasite surfaces interaction with oxygen atoms, the adsorption energies of O2 on pyrrhotite and marcasite surfaces are larger than that on pyrite surface. Larger values of Mulliken populations for O？Fe bond of pyrrhotite surface result in relative larger adsorption energy compared with that on marcasite surface.展开更多
An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow...An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow engineering the microstructures for desired properties through smartly designing fabrication processing parameters.This is demonstrated for SnO2 nano-particle surfaces and also a technologically important Ag-SnO2 interface fabricated by in-situ internal oxidation.Based on defect thermodynamics,we first modeled and calculated the equilibrium surface and interface structures,and as well corresponding properties,as a function of the ambient temperature and oxygen partial pressure.A series of first principles energetics calculations were then performed to construct the equilibrium surface and interface phase diagrams,to describe the environment dependence of the microstructures and properties of the surfaces and interfaces during fabrication and service conditions.The use and potential application of these phase diagrams as a process design tool were suggested and discussed.展开更多
It is a fact that the near surface loess has magnetic susceptibility anomalies in oil and gas areas. Why these anomalies occur and whether they have any significant value for the exploration of oil and gas reservoirs ...It is a fact that the near surface loess has magnetic susceptibility anomalies in oil and gas areas. Why these anomalies occur and whether they have any significant value for the exploration of oil and gas reservoirs are questions that geophysicists are mostly concerned about and study. We analyze the cause of the formation of surface loess susceptibility anomalies in oil and gas areas, process the observations of the susceptibility of loess samples taken from an oil and gas area in western China with proper mathematical methods, and determine the background value of loess susceptibility. These results are used to determine oil and gas prospect areas with a numeric evaluation factor based on the susceptibility anomalies. Actual oil wells have verified that using the susceptibility anomalies to indicate the location of oil and gas reservoirs is valid.展开更多
First-break picking is the key step in seismic data processing for surveying undulate surfaces, and directly infl uences the precision of near-surface modeling and effects of static corrections. The current first-brea...First-break picking is the key step in seismic data processing for surveying undulate surfaces, and directly infl uences the precision of near-surface modeling and effects of static corrections. The current first-break auto-picking methods may fail when the signalto-noise ratio（SNR） is low for seismic data in the undulate area, and require labor and time intensive manual picking. This study develops an improved super-virtual interferometry（SVI） method that combines multichannel and multidomain quality control（MMQC） techniques to achieve auto-picked first breaks. The improved SVI method extends the SVI application to enhance the SNR for near-surface scattered waves for the first time, which allows for the SVI method to adapt to first breaks with complex raypaths by linear combination of refractions and near-surface scattered waves. Methods of inverse and multidomain interferometry are developed to effectively enhance the virtual records extracted by the SVI method. The deconvolution filter for waveforms is used to increase resolution and reduce false picks, while the MMQC technique is designed to auto-correct false picks and increase the stability of auto-picking first breaks. The robust technique developed in this study enables stable processing of large 3D seismic datasets. Higher quality results are obtained using the approach presented in this paper to actual field data from the mountain areas in western China, when compared to some commonly used commercial software.展开更多
基金This work was financially supported by the National Natural Science Foundation of China(Nos.22303085,22102150 and 22172146)the Zhejiang Provincial Natural Science Foundation of China(LQ24B030014 andLQ21B030010).
文摘Polar surfaces are prevalent in metal oxides,the interactions between surface species with polar surfaces are different from those with non-polar surfaces,a thorough understanding of the interactions is key to regulate the performance of heterogeneous catalysts.In this work,we delve into the interaction of Pt_(n)(n=1-4)with polar ZnO(0001)-Zn and ZnO(0001)-O,and the influence of the surface polarity on the electronic structures and reactivity of Pt_(n)by using density functional theory calculations.The results suggest distinct differences in electronic structures of two exposed terminations,leading to different interactions with Pt_(n).The interaction between Pt_(n)and two terminations not only stabilizes the surface and clusters through polar compensation,but also induces opposite charges on the cluster at two terminations.Remarkably,the Pearson correlation coefficient reveals the interdependency between the electronic states of Pt_(n)and its performance in terms of small molecule adsorption/activation.These observations demonstrate the crucial role of surface polarity in regulating the electronic states and catalytic performance of active sites,and offer a possible design principle for supported catalysts.
基金supported by the National Natural Science Foundation of China(52221004,52091542,and 51820105011)the Scientific Research Project of China Three Gorges Corporation(201903139)the Research Fund of Vanke School of Public Health(2021JC009),Tsinghua University.
文摘The first pandemic wave of coronavirus disease 2019(COVID-19)induced a considerable increase in several antivirals and antibiotics in surface water.The common symptoms of COVID-19 are viral and bacterial infections,while comorbidities(e.g.,hypertension and diabetes)and mental shock(e.g.,insomnia and anxiety)are nonnegligible.Nevertheless,little is known about the long-term impacts of comorbidities and mental shock on organic micropollutants(OMPs)in surface waters.Herein,we monitored 114 OMPs in surface water and wastewater treatment plants(WWTPs)in Wuhan,China,between 2019 and 2021.The pandemic-induced OMP pollution in surface water was confirmed by significant increases in 26 OMP concentrations.Significant increases in four antihypertensives and one diabetic drug suggest that the treatment of comorbidities may induce OMP pollution.Notably,cotinine(a metabolite of nicotine)increased 155 times to 187 ngL1,which might be associated with increased smoking.Additionally,the increases in zolpidem and sulpiride might be the result of worsened insomnia and depression.Hence,it is reasonable to note that mental-health protecting drugs/behavior also contributed to OMP pollution.Among the observed OMPs,telmisartan,lopinavir,and ritonavir were associated with significantly higher ecological risks because of their limited WWTP-removal rate and high ecotoxicity.This study provides new insights into the effects of comorbidities and mental shock on OMPs in surface water during a pandemic and highlights the need to monitor the fate of related pharmaceuticals in the aquatic environment and to improve their removal efficiencies in WWTPs。
基金supported by the Key Laboratory of Near Ground Detection and Perception Technology(No.6142414220406 and 6142414210101)Shaanxi and Taicang Keypoint Research and Invention Program(No.2021GXLH-01-15 and TC2019SF03)。
文摘Intelligent Reflecting Surface(IRS),with the potential capability to reconstruct the electromagnetic propagation environment,evolves a new IRSassisted covert communications paradigm to eliminate the negligible detection of malicious eavesdroppers by coherently beaming the scattered signals and suppressing the signals leakage.However,when multiple IRSs are involved,accurate channel estimation is still a challenge due to the extra hardware complexity and communication overhead.Besides the crossinterference caused by massive reflecting paths,it is hard to obtain the close-formed solution for the optimization of covert communications.On this basis,the paper improves a heterogeneous multi-agent deep deterministic policy gradient(MADDPG)approach for the joint active and passive beamforming(Joint A&P BF)optimization without the channel estimation,where the base station(BS)and multiple IRSs are taken as different types of agents and learn to enhance the covert spectrum efficiency(CSE)cooperatively.Thanks to the‘centralized training and distributed execution’feature of MADDPG,each agent can execute the active or passive beamforming independently based on its partial observation without referring to others.Numeral results demonstrate that the proposed deep reinforcement learning(DRL)approach could not only obtain a preferable CSE of legitimate users and a low detection of probability(LPD)of warden,but also alleviate the communication overhead and simplify the IRSs deployment.
基金supported by the National Key Research and Development Plan of China(No.2021YFE0114700)National Natural Science Foundation of China(No.52377145).
文摘Secondary electron emission(SEE)induced by the positive ion is an essential physical process to influence the dynamics of gas discharge which relies on the specific surface material.Surface charging has a significant impact on the material properties,thereby affecting the SEE in the plasma-surface interactions.However,it does not attract enough attention in the previous studies.In this paper,SEE dependent on the charged surface of specific materials is described with the computational method combining a density functional theory(DFT)model from the first-principle theory and the theory of Auger neutralization.The effect ofκ-Al2O3 surface charge,as an example,on the ion-induced secondary electron emission coefficient(SEEC)is investigated by analyzing the defect energy level and band structure on the charged surface.Simulation results indicate that,with the surface charge from negative to positive,the SEEC of a part of low ionization energy ions(such as Ei=12.6 eV)increases first and then decreases,exhibiting a nonlinear changing trend.This is quite different from the monotonic decreasing tendency observed in the previous model which simplifies the electronic structure.This irregular increase of the SEEC can be attributed to the lower escaped probability of orbital energy.The results further illustrate that the excessive charge could cause the bottom of the conduction band close to the valence band,thus leading to the decrease of the orbital energy occupied by the excited electrons.The nonlinear change of SEEC demonstrates a more realistic situation of how the electronic structure of material surface influences the SEE process.This work provides an accurate method of calculating SEEC from specific materials,which is urgent in widespread physical scenarios sensitive to surface materials,such as increasingly growing practical applications concerning plasma-surface interactions.
基金supported by the National Natural Science Foundation of China(No.12005017).
文摘High-purity germanium(HPGe)detectors,which are used for direct dark matter detection,have the advantages of a low threshold and excellent energy resolution.The surface passivation of HPGe has become crucial for achieving an extremely low energy threshold.In this study,first-principles simulations,passivation film preparation,and metal oxide semiconductor(MOS)capacitor characterization were combined to study surface passivation.Theoretical calculations of the energy band structure of the -H,-OH,and -NH_(2) passivation groups on the surface of Ge were performed,and the interface state density and potential with five different passivation groups with N/O atomic ratios were accurately analyzed to obtain a stable surface state.Based on the theoretical calculation results,the surface passivation layers of the Ge_(2)ON_(2) film were prepared via magnetron sputtering in accordance with the optimum atomic ratio structure.The microstructure,C-V,and I-V electrical properties of the layers,and the passivation effect of the Al/Ge_(2)ON_(2)/Ge MOS were characterized to test the interface state density.The mean interface state density obtained by the Terman method was 8.4×10^(11) cm^(-2) eV^(-1).The processing of germanium oxynitrogen passivation films is expected to be used in direct dark matter detection of the HPGe detector surface passivation technology to reduce the detector leakage currents.
基金financially supported by the National Key R&D Program of China(No.2022YFE0121300)the National Natural Science Foundation of China(No.52374376)the Introduction Plan for High-end Foreign Experts(No.G2023105001L)。
文摘As a mathematical analysis method,fractal analysis can be used to quantitatively describe irregular shapes with self-similar or self-affine properties.Fractal analysis has been used to characterize the shapes of metal materials at various scales and dimensions.Conventional methods make it difficult to quantitatively describe the relationship between the regular characteristics and properties of metal material surfaces and interfaces.However,fractal analysis can be used to quantitatively describe the shape characteristics of metal materials and to establish the quantitative relationships between the shape characteristics and various properties of metal materials.From the perspective of two-dimensional planes and three-dimensional curved surfaces,this paper reviews the current research status of the fractal analysis of metal precipitate interfaces,metal grain boundary interfaces,metal-deposited film surfaces,metal fracture surfaces,metal machined surfaces,and metal wear surfaces.The relationship between the fractal dimensions and properties of metal material surfaces and interfaces is summarized.Starting from three perspectives of fractal analysis,namely,research scope,image acquisition methods,and calculation methods,this paper identifies the direction of research on fractal analysis of metal material surfaces and interfaces that need to be developed.It is believed that revealing the deep influence mechanism between the fractal dimensions and properties of metal material surfaces and interfaces will be the key research direction of the fractal analysis of metal materials in the future.
基金Project supported by the High Level Innovation Team and Outstanding Scholar Program in Guangxi Colleges(the second batch),ChinaProjects(51304054+1 种基金51364002)supported by the National Natural Science Foundation of ChinaProject supported by the Open Foundation of Guangxi Colleges and University Key Laboratory of Minerals Engineering in Guangxi University,China
文摘The interaction of O2 with pyrite, marcasite and pyrrhotite surfaces was studied using first-principle calculations to obtain the oxidization mechanisms of these minerals. The results show that the adsorption energy of O2 on pyrrhotite surface is the largest, followed by that on marcasite surface and then pyrite surface. O2 molecules adsorbed on pyrite, marcasite and pyrrhotite surfaces are all dissociated. The oxygen atoms and surface atoms of pyrite, marcasite and pyrrhotite surfaces have different bonding structures. Due to more atoms on pyrrhotite and marcasite surfaces interaction with oxygen atoms, the adsorption energies of O2 on pyrrhotite and marcasite surfaces are larger than that on pyrite surface. Larger values of Mulliken populations for O？Fe bond of pyrrhotite surface result in relative larger adsorption energy compared with that on marcasite surface.
基金Project(51171211) supported by the National Natural Science Foundation of ChinaProject(NCET-10-0837) supported by the Chinese Ministry of Education's Supportive Program for New Century Excellent Talents in UniversitiesProject(2006BAE03B03) supported by the Chinese National Science and Technology Supportive Program
文摘An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow engineering the microstructures for desired properties through smartly designing fabrication processing parameters.This is demonstrated for SnO2 nano-particle surfaces and also a technologically important Ag-SnO2 interface fabricated by in-situ internal oxidation.Based on defect thermodynamics,we first modeled and calculated the equilibrium surface and interface structures,and as well corresponding properties,as a function of the ambient temperature and oxygen partial pressure.A series of first principles energetics calculations were then performed to construct the equilibrium surface and interface phase diagrams,to describe the environment dependence of the microstructures and properties of the surfaces and interfaces during fabrication and service conditions.The use and potential application of these phase diagrams as a process design tool were suggested and discussed.
文摘It is a fact that the near surface loess has magnetic susceptibility anomalies in oil and gas areas. Why these anomalies occur and whether they have any significant value for the exploration of oil and gas reservoirs are questions that geophysicists are mostly concerned about and study. We analyze the cause of the formation of surface loess susceptibility anomalies in oil and gas areas, process the observations of the susceptibility of loess samples taken from an oil and gas area in western China with proper mathematical methods, and determine the background value of loess susceptibility. These results are used to determine oil and gas prospect areas with a numeric evaluation factor based on the susceptibility anomalies. Actual oil wells have verified that using the susceptibility anomalies to indicate the location of oil and gas reservoirs is valid.
基金supported by the National Basic Research Program of China(No.2013CB228602)the National Science and Technology Major Project of China(No.2011ZX05004-003)the National High Tech Research Program of China(No.2013AA064202)
文摘First-break picking is the key step in seismic data processing for surveying undulate surfaces, and directly infl uences the precision of near-surface modeling and effects of static corrections. The current first-break auto-picking methods may fail when the signalto-noise ratio（SNR） is low for seismic data in the undulate area, and require labor and time intensive manual picking. This study develops an improved super-virtual interferometry（SVI） method that combines multichannel and multidomain quality control（MMQC） techniques to achieve auto-picked first breaks. The improved SVI method extends the SVI application to enhance the SNR for near-surface scattered waves for the first time, which allows for the SVI method to adapt to first breaks with complex raypaths by linear combination of refractions and near-surface scattered waves. Methods of inverse and multidomain interferometry are developed to effectively enhance the virtual records extracted by the SVI method. The deconvolution filter for waveforms is used to increase resolution and reduce false picks, while the MMQC technique is designed to auto-correct false picks and increase the stability of auto-picking first breaks. The robust technique developed in this study enables stable processing of large 3D seismic datasets. Higher quality results are obtained using the approach presented in this paper to actual field data from the mountain areas in western China, when compared to some commonly used commercial software.
