The electronic structure of Ag_n and Au_n(n=2,3,4) calculated by DV—X_α method, are different each other, and the ionization potentials of Ag_n and Au_n as a function of cluster size n exhibit an interesting 'sa...The electronic structure of Ag_n and Au_n(n=2,3,4) calculated by DV—X_α method, are different each other, and the ionization potentials of Ag_n and Au_n as a function of cluster size n exhibit an interesting 'saw—tooth' behavior. The interactions between atom Ag—Ag and Au —Au in Ag_2, Au_2 for different bond length are analyzed. The DOS of the orbitals shows those interactions directly.展开更多
The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by ...The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.展开更多
A cake layer is formed by coagulation aggregates under certain transmembrane pressure in the coagulation-microfiltration （MF） process. The characteristics of humic acid aggregates coagulated by different iron-based ...A cake layer is formed by coagulation aggregates under certain transmembrane pressure in the coagulation-microfiltration （MF） process. The characteristics of humic acid aggregates coagulated by different iron-based coagulants, such as charge, size, fractal dimension and compressibility, have an effect on the cake layer structure. At the optimum iron dose of 0.6 to 0.8 mmol/L for ferric chloride （FC） and polymer ferric sulfate （PFS） pre-coagulation, at the point of charge neutralization for near zero zeta potential, the aggregate particles produced possess the greatest size and highest fractal dimension, which contributes to the cake layer being most loose with high porosity and low compressibility. Thus the membrane filterability is better. At a low or high iron dose of FC and PFS, a high negative or positive zeta potential with high charge repulsion results in so many small aggregate particles and low fractal dimension that the cake layer is compact with low porosity and high compressibility. Therefore the membrane fouling is accelerated and MF permeability becomes worse. The variation of cake layer structure as measured by scanning electric microscopy corresponds with the fact that the smaller the coagulation flocs size and fractal dimension are, the lower the porosity and the tighter the cake layer conformation. This also explains the MF membrane flux variation visually and accurately.展开更多
The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturb...The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.展开更多
Empirical potential structure refinement is a neutron scattering data analysis algorithm and a software package.It was developed by the disordered materials group in the British spallation neutron source(ISIS)in 1980s...Empirical potential structure refinement is a neutron scattering data analysis algorithm and a software package.It was developed by the disordered materials group in the British spallation neutron source(ISIS)in 1980s,and aims to construct the most-probable atomic structures of disordered materials in the field of chemical physics.It has been extensively used during the past decades,and has generated reliable results.However,it implements a shared-memory architecture with open multi-processing(OpenMP).With the extensive construction of supercomputer clusters and the widespread use of graphics processing unit(GPU)acceleration technology,it is now possible to rebuild the EPSR with these techniques in the effort to improve its calculation speed.In this study,an open source framework NeuDATool is proposed.It is programmed in the object-oriented language C++,can be paralleled across nodes within a computer cluster,and supports GPU acceleration.The performance of NeuDATool has been tested with water and amorphous silica neutron scattering data.The test shows that the software can reconstruct the correct microstructure of the samples,and the calculation speed with GPU acceleration can increase by more than 400 times,compared with CPU serial algorithm at a simulation box that has about 100 thousand atoms.NeuDATool provides another choice to implement simulation in the(neutron)diffraction community,especially for experts who are familiar with C++programming and want to define specific algorithms for their analysis.展开更多
Based on the absolute and relative gravity observations in North China from 2009 to 2014,spatial dynamic variations of the regional gravity field are obtained. We employed the Euler deconvolution method and the theore...Based on the absolute and relative gravity observations in North China from 2009 to 2014,spatial dynamic variations of the regional gravity field are obtained. We employed the Euler deconvolution method and the theoretical model to get the best estimates of parameters. Gravity field change caused by the depth and distribution in North China is calculated by back analysis. The results show the structural index that equals 1 is suitable for inversion of the gravity variation data. The inversion results indicate that the depths of anomaly field sources are spread over the Hetao fault. The research method of this paper can be used in the quantitative study on the field source and may shed new light on the interpretations of gravity change, and also provide quantitative basis for earthquake prediction index criterions based on the gravity change.展开更多
This research proposal focuses on a tentative exploration of teaching procedures for college English writing with the ge-neric approach of Sydney School.This research will mainly adopt a qualitative research methodolo...This research proposal focuses on a tentative exploration of teaching procedures for college English writing with the ge-neric approach of Sydney School.This research will mainly adopt a qualitative research methodology,which aims to figure out the contextual configuration and generic structural potential as well as the register of a specific genre and assist students to write arti-cles of the target genre through teaching procedures like deconstruction,joint construction,and independent construction.展开更多
Outflowing ion beams forming four successive inverted-V structures in the energy-time spectrograms of H+, He+, and O+ were observed at an altitude of 3.4 RE by Cluster satellites travelling above the auroral accelerat...Outflowing ion beams forming four successive inverted-V structures in the energy-time spectrograms of H+, He+, and O+ were observed at an altitude of 3.4 RE by Cluster satellites travelling above the auroral acceleration region (AAR) in the southern hemisphere on February 14, 2001. Energization by negative U-shaped potential structures in the AAR is believed to be responsible for the formation of these outflowing ion inverted-V structures. Thus, utilizing the different motion properties of the three ion species, the altitude of the upper boundary of the AAR is estimated to be ~11100 km. Moreover, based on multi-satellite observations, each of these U-shaped potential structures involved in this event crosses the latitudinal direction at ~0.4°–1° invariantlatitude (ILAT), moving poleward at an average speed of ~0.2° ILAT per minute, before disappearing at ~71.5° ILAT.展开更多
There has been considerable interest in designing algorithms for detecting community structure in real-world complex networks. A majority of these algorithms assume that communities are disjoint, placing each vertex i...There has been considerable interest in designing algorithms for detecting community structure in real-world complex networks. A majority of these algorithms assume that communities are disjoint, placing each vertex in only one cluster. However, in nature, it is a matter of common experience that communities often overlap and members often play multiple roles in a network topology. To further investigate these properties of overlapping communities and heterogeneity within the network topology, a new method is proposed to divide networks into separate communities by spreading outward from each local important element and extracting its neighbors within the same group in each spreading operation. When compared with the state of the art, our new algorithm can not only classify different types of nodes at a more fine-grained scale successfully but also detect community structure more effectively. We also evaluate our algorithm using the standard data sets. Our results show that it performed well not only in the efficiency of algorithm, but also with a higher accuracy of partition results.展开更多
Two mean-field potentials, Woods-Saxon and Skyrme based potentials, are used to calculate the energies of low-lying one-quasiparticle states. The spectra of the low-lying states and the α-decay spectra of nuclei belo...Two mean-field potentials, Woods-Saxon and Skyrme based potentials, are used to calculate the energies of low-lying one-quasiparticle states. The spectra of the low-lying states and the α-decay spectra of nuclei belonging to the α-decay chains of ^285Fl and ^291,293Lv are calculated and compared with the available experimental data. Dependence of the splitting of the pseudospin doublets and of the energies of the unique parity neutron one-quasiparticle states on the mean field potential are discussed. As shown, the α-decay spectra could be different in the α-decay chain and at the direct production of the nucleus in a fusion reaction.展开更多
The adsorption and diffusion of N atoms on the three low-index Cu planes were studied using 5-parameter Morse potential (5-MP) method, and the best theory-experiment agreement was obtained. N atom of Cu(100) surface s...The adsorption and diffusion of N atoms on the three low-index Cu planes were studied using 5-parameter Morse potential (5-MP) method, and the best theory-experiment agreement was obtained. N atom of Cu(100) surface sit on the fourfold hollow site with the vertical height of 0.018 nm closely coplanar with the topmost copper layer, and the four CuN bond lengths are 0.182 nm and the fifth CuN distance is 0.199 nm. For Cu(111) system, the existence of aberrant Cu(100) reconstructed structure is approved at higher coverage, and at low coverage the structure is almost an ideal Cu(111) surface structure. With respect to Cu(110) system, the N atoms are adsorbed at LB and H3 sites, not at SB site. The diffusion passage and diffusion barrier of adsorbed N atoms were also studied.展开更多
The adsorption and diffusion of hydrogen atom on open rough Pd(311) and Ni(311) stepped surface were investigated in detail using 5-parameter Morse Potential (5-MP for short) method. The results on theoretical studies...The adsorption and diffusion of hydrogen atom on open rough Pd(311) and Ni(311) stepped surface were investigated in detail using 5-parameter Morse Potential (5-MP for short) method. The results on theoretical studies indicate that only threefold adsorption states exist at low coverage, and fourfold states are annihilated on the top layer which become the diffusion channels between threefold adsorption states due to strong competition and repulsion between hydrogen adatoms.展开更多
This paper explores the communicative acts deployed in covid-19 vaccination-related pictorials circulated on digital media platforms.Seven internet images were purposively sampled with a view to exploring their commun...This paper explores the communicative acts deployed in covid-19 vaccination-related pictorials circulated on digital media platforms.Seven internet images were purposively sampled with a view to exploring their communicative functions as well as their generic structure.The data,which were culled from the websites of the World Health Organisation,Centre for Disease Control,Pan American Health Organisation and Facebook,were subjected to qualitative analysis.The study deployed van Leeuwen’s Multimodal Discourse Analysis and Yuen’s Generic Structure Potential as theoretical anchor.The multimodal communicative acts are deployed for instructive,illustrative,informative,persuasive,inviting and advisory purposes.Categories such as Lead,Emblem,Announcement and Enhancer are compulsory in the data while Display,Tag and Call-and-Visit Information are non-compulsory elements.This can be catalogued as:‘Lead^(Display)^Emblem^(Announcement)^(Enhancer)^(Tag)^(Call-and-Visit Information)’.The study contends that the various semiotic resources deployed in the internet-circulated covid-19 images are used not only for informative and other communicative purposes but also to evoke attitudinal change towards and encourage widespread acceptance of the covid-19 vaccines.展开更多
基金The project supported by National Nature Science Foundation of China and National Advanced Materials Commlttee of China
文摘The electronic structure of Ag_n and Au_n(n=2,3,4) calculated by DV—X_α method, are different each other, and the ionization potentials of Ag_n and Au_n as a function of cluster size n exhibit an interesting 'saw—tooth' behavior. The interactions between atom Ag—Ag and Au —Au in Ag_2, Au_2 for different bond length are analyzed. The DOS of the orbitals shows those interactions directly.
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039）, the Henan Innovation for University Prominent Research Talents （Grant No 2006KYCX002） and the National Natural Science Foundation of Education Bureau of Henan Province, China （Grant No 2007140015）. We heartily thank Professor Zhu Zheng-Hem of Sichuan University for his helpful discussion about the reasonable dissociation stages of these calculations limits during the planning
文摘The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.
基金supported by the National Natural Science Foundation of China (No.50978014)the Fundamental Research Funds for the Central Universities (No.2011JBM077)
文摘A cake layer is formed by coagulation aggregates under certain transmembrane pressure in the coagulation-microfiltration （MF） process. The characteristics of humic acid aggregates coagulated by different iron-based coagulants, such as charge, size, fractal dimension and compressibility, have an effect on the cake layer structure. At the optimum iron dose of 0.6 to 0.8 mmol/L for ferric chloride （FC） and polymer ferric sulfate （PFS） pre-coagulation, at the point of charge neutralization for near zero zeta potential, the aggregate particles produced possess the greatest size and highest fractal dimension, which contributes to the cake layer being most loose with high porosity and low compressibility. Thus the membrane filterability is better. At a low or high iron dose of FC and PFS, a high negative or positive zeta potential with high charge repulsion results in so many small aggregate particles and low fractal dimension that the cake layer is compact with low porosity and high compressibility. Therefore the membrane fouling is accelerated and MF permeability becomes worse. The variation of cake layer structure as measured by scanning electric microscopy corresponds with the fact that the smaller the coagulation flocs size and fractal dimension are, the lower the porosity and the tighter the cake layer conformation. This also explains the MF membrane flux variation visually and accurately.
基金supported by the National Natural Science Foundation of China (Grant Nos 10574096 and 10676025)the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20050610010)the Scientific Research Foundation of Young Teacher of Guizhou Normal University, China
文摘The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.
基金supported by the National Key Research and Development Program of China(No.2017YFA-0403703)the National Natural Science Foundation of China(No.U1830205,No.21674020).
文摘Empirical potential structure refinement is a neutron scattering data analysis algorithm and a software package.It was developed by the disordered materials group in the British spallation neutron source(ISIS)in 1980s,and aims to construct the most-probable atomic structures of disordered materials in the field of chemical physics.It has been extensively used during the past decades,and has generated reliable results.However,it implements a shared-memory architecture with open multi-processing(OpenMP).With the extensive construction of supercomputer clusters and the widespread use of graphics processing unit(GPU)acceleration technology,it is now possible to rebuild the EPSR with these techniques in the effort to improve its calculation speed.In this study,an open source framework NeuDATool is proposed.It is programmed in the object-oriented language C++,can be paralleled across nodes within a computer cluster,and supports GPU acceleration.The performance of NeuDATool has been tested with water and amorphous silica neutron scattering data.The test shows that the software can reconstruct the correct microstructure of the samples,and the calculation speed with GPU acceleration can increase by more than 400 times,compared with CPU serial algorithm at a simulation box that has about 100 thousand atoms.NeuDATool provides another choice to implement simulation in the(neutron)diffraction community,especially for experts who are familiar with C++programming and want to define specific algorithms for their analysis.
基金funded by the Natural Science Foundation of China(61627824,41274083)the Youth Foundation of Earthquake Prediction(2017010227)
文摘Based on the absolute and relative gravity observations in North China from 2009 to 2014,spatial dynamic variations of the regional gravity field are obtained. We employed the Euler deconvolution method and the theoretical model to get the best estimates of parameters. Gravity field change caused by the depth and distribution in North China is calculated by back analysis. The results show the structural index that equals 1 is suitable for inversion of the gravity variation data. The inversion results indicate that the depths of anomaly field sources are spread over the Hetao fault. The research method of this paper can be used in the quantitative study on the field source and may shed new light on the interpretations of gravity change, and also provide quantitative basis for earthquake prediction index criterions based on the gravity change.
文摘This research proposal focuses on a tentative exploration of teaching procedures for college English writing with the ge-neric approach of Sydney School.This research will mainly adopt a qualitative research methodology,which aims to figure out the contextual configuration and generic structural potential as well as the register of a specific genre and assist students to write arti-cles of the target genre through teaching procedures like deconstruction,joint construction,and independent construction.
基金supported by the National Natural Science Foundation of China (Grant Nos. 41031065, 41421003)by the Key Laboratory of Earth and Planetary Physics, Institute of Geology and Geophysics, Chinese Academy of Sciences
文摘Outflowing ion beams forming four successive inverted-V structures in the energy-time spectrograms of H+, He+, and O+ were observed at an altitude of 3.4 RE by Cluster satellites travelling above the auroral acceleration region (AAR) in the southern hemisphere on February 14, 2001. Energization by negative U-shaped potential structures in the AAR is believed to be responsible for the formation of these outflowing ion inverted-V structures. Thus, utilizing the different motion properties of the three ion species, the altitude of the upper boundary of the AAR is estimated to be ~11100 km. Moreover, based on multi-satellite observations, each of these U-shaped potential structures involved in this event crosses the latitudinal direction at ~0.4°–1° invariantlatitude (ILAT), moving poleward at an average speed of ~0.2° ILAT per minute, before disappearing at ~71.5° ILAT.
文摘There has been considerable interest in designing algorithms for detecting community structure in real-world complex networks. A majority of these algorithms assume that communities are disjoint, placing each vertex in only one cluster. However, in nature, it is a matter of common experience that communities often overlap and members often play multiple roles in a network topology. To further investigate these properties of overlapping communities and heterogeneity within the network topology, a new method is proposed to divide networks into separate communities by spreading outward from each local important element and extracting its neighbors within the same group in each spreading operation. When compared with the state of the art, our new algorithm can not only classify different types of nodes at a more fine-grained scale successfully but also detect community structure more effectively. We also evaluate our algorithm using the standard data sets. Our results show that it performed well not only in the efficiency of algorithm, but also with a higher accuracy of partition results.
基金supported by the RFBR (Moscow)DFG (Bonn)The Polish-JINR (Dubna) Cooperation Programm
文摘Two mean-field potentials, Woods-Saxon and Skyrme based potentials, are used to calculate the energies of low-lying one-quasiparticle states. The spectra of the low-lying states and the α-decay spectra of nuclei belonging to the α-decay chains of ^285Fl and ^291,293Lv are calculated and compared with the available experimental data. Dependence of the splitting of the pseudospin doublets and of the energies of the unique parity neutron one-quasiparticle states on the mean field potential are discussed. As shown, the α-decay spectra could be different in the α-decay chain and at the direct production of the nucleus in a fusion reaction.
基金Project supported by the Community of Shandong Natural Science Foundation (No. Y2002B09).
文摘The adsorption and diffusion of N atoms on the three low-index Cu planes were studied using 5-parameter Morse potential (5-MP) method, and the best theory-experiment agreement was obtained. N atom of Cu(100) surface sit on the fourfold hollow site with the vertical height of 0.018 nm closely coplanar with the topmost copper layer, and the four CuN bond lengths are 0.182 nm and the fifth CuN distance is 0.199 nm. For Cu(111) system, the existence of aberrant Cu(100) reconstructed structure is approved at higher coverage, and at low coverage the structure is almost an ideal Cu(111) surface structure. With respect to Cu(110) system, the N atoms are adsorbed at LB and H3 sites, not at SB site. The diffusion passage and diffusion barrier of adsorbed N atoms were also studied.
基金Project supported by the Natural Science Foundation of Shandong Community (No. Y2002B09).
文摘The adsorption and diffusion of hydrogen atom on open rough Pd(311) and Ni(311) stepped surface were investigated in detail using 5-parameter Morse Potential (5-MP for short) method. The results on theoretical studies indicate that only threefold adsorption states exist at low coverage, and fourfold states are annihilated on the top layer which become the diffusion channels between threefold adsorption states due to strong competition and repulsion between hydrogen adatoms.
文摘This paper explores the communicative acts deployed in covid-19 vaccination-related pictorials circulated on digital media platforms.Seven internet images were purposively sampled with a view to exploring their communicative functions as well as their generic structure.The data,which were culled from the websites of the World Health Organisation,Centre for Disease Control,Pan American Health Organisation and Facebook,were subjected to qualitative analysis.The study deployed van Leeuwen’s Multimodal Discourse Analysis and Yuen’s Generic Structure Potential as theoretical anchor.The multimodal communicative acts are deployed for instructive,illustrative,informative,persuasive,inviting and advisory purposes.Categories such as Lead,Emblem,Announcement and Enhancer are compulsory in the data while Display,Tag and Call-and-Visit Information are non-compulsory elements.This can be catalogued as:‘Lead^(Display)^Emblem^(Announcement)^(Enhancer)^(Tag)^(Call-and-Visit Information)’.The study contends that the various semiotic resources deployed in the internet-circulated covid-19 images are used not only for informative and other communicative purposes but also to evoke attitudinal change towards and encourage widespread acceptance of the covid-19 vaccines.
