Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particu...Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particular,one-dimensional(1D)atomic wires(AWs)exfoliating from 1D van der Waals(vdW)bulks are more promising in next generation nanometer(nm)even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states.Although several 1D AWs have been experimentally prepared,few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs.Herein,367 kinds of 1D AWs have been screened and the corresponding computational database including structures,electronic structures,magnetic states,and stabilities of these 1D AWs has been organized and established.Among these systems,unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated.More significantly,rich quantum states emerge,such as 1D semiconductors,1D metals,1D semimetals,and 1D magnetism.This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials.The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.展开更多
This paper describes a new method of calculation of one-dimensional steady compressible gas flows in channels with possible heat and mass exchange through perforated sidewalls. The channel is divided into small elemen...This paper describes a new method of calculation of one-dimensional steady compressible gas flows in channels with possible heat and mass exchange through perforated sidewalls. The channel is divided into small elements of a finite size for which mass, energy and momentum conservation laws are written in the integral form, assuming linear distribution of the parameters along the length. As a result, the calculation is reduced to finding the roots of a quadratic algebraic equation, thus providing an alternative to numerical methods based on differential equations. The advantage of this method is its high tolerance to coarse discretization of the calculation area as well as its good applicability for transonic flow calculations.展开更多
This paper develops the boundary element method, the authors employ two-layered earth Green 's functions as the weighting functions of residual and derive boundary integral equations. The forward problems of point...This paper develops the boundary element method, the authors employ two-layered earth Green 's functions as the weighting functions of residual and derive boundary integral equations. The forward problems of point sources on 2 - D and 3-D structures with an influencing cover are solved by this method. The results show that this method markedly improves the original boundary element method. The features of the improved method are greater numerical accuracy and much smaller systems of equations and thus considerable savings for the storage capacity of computers, allowing us to solve the above problems with only ordinary microcomputers. The results in this paper extend the scope of applying the boundary element method while using electrical methods for geophysical prospecting.展开更多
With the development of gravity gradient full tensor measurement technique,three-dimensional( 3D) inversion based on gravity gradient tensor can provide more accurate information. But the forward calculation of 3D ful...With the development of gravity gradient full tensor measurement technique,three-dimensional( 3D) inversion based on gravity gradient tensor can provide more accurate information. But the forward calculation of 3D full tensor sensitivity matrix is very time-consuming,which restricts its development and application.According to the symmetry of the kernel function,the authors reconstruct the underground source of geological body to avoid repeat computation of the same value,and work out the corresponding relationship between the response of geological body to the observation point and the response of reconstructed geological body to the observation point. According to the relationship,rapid calculation of full tensor gravity sensitivity matrix can be achieved. The model calculation shows that this method can increase the speed of 30-45 times compared with the traditional calculation method. The sensitivity matrix is applied to the multi-component inversion of gravity gradient. The application of this method on the measured data provides the basis for the promotion of the method.展开更多
The forward slip model with adhesion was used to derive the formula of calculating taper rolling time. The relation between the rolling time and the taper length and the relation between the rolling time and the taper...The forward slip model with adhesion was used to derive the formula of calculating taper rolling time. The relation between the rolling time and the taper length and the relation between the rolling time and the taper thickness can be obtained. The numerical solution for this formula was used on site. According to the simulation result, the roll gap value should be changed linearly with rolling time.展开更多
Searching for one-dimensional(1D)nanostructure with ferromagnetic(FM)half-metallicity is of significance for the development of miniature spintronic devices.Here,based on the first-principles calculations,we propose t...Searching for one-dimensional(1D)nanostructure with ferromagnetic(FM)half-metallicity is of significance for the development of miniature spintronic devices.Here,based on the first-principles calculations,we propose that the 1D CrN nanostructure is a FM half-metal,which can generate the fully spin-polarized current.The ab initio molecular dynamic simulation and the phonon spectrum calculation demonstrate that the 1D CrN nanostructure is thermodynamically stable.The partially occupied Cr-d orbitals endow the nanostructure with FM half-metallicity,in which the half-metallic gap(?s)reaches up to 1.58 eV.The ferromagnetism in the nanostructure is attributed to the superexchange interaction between the magnetic Cr atoms,and a sizable magnetocrystalline anisotropy energy(MAE)is obtained.Moreover,the transverse stretching of nanostructure can effectively modulate?s and MAE,accompanied by the preservation of half-metallicity.A nanocable is designed by encapsulating the CrN nanostructure with a BN nanotube,and the intriguing magnetic and electronic properties of the nanostructure are retained.These novel characteristics render the 1D CrN nanostructure as a compelling candidate for exploiting high-performance spintronic devices.展开更多
As a means of quantitative interpretation,forward calculations of the global lithospheric magnetic field in the Spherical Harmonic(SH)domain have been widely used to reveal geophysical,lithological,and geothermal vari...As a means of quantitative interpretation,forward calculations of the global lithospheric magnetic field in the Spherical Harmonic(SH)domain have been widely used to reveal geophysical,lithological,and geothermal variations in the lithosphere.Traditional approaches either do not consider the non-axial dipolar terms of the inducing field and its radial variation or do so by means of complicated formulae.Moreover,existing methods treat the magnetic lithosphere either as an infinitesimally thin layer or as a radially uniform spherical shell of constant thickness.Here,we present alternative forward formulae that account for an arbitrarily high maximum degree of the inducing field and for a magnetic lithosphere of variable thickness.Our simulations based on these formulae suggest that the satellite magnetic anomaly field is sensitive to the non-axial dipolar terms of the inducing field but not to its radial variation.Therefore,in forward and inverse calculations of satellite magnetic anomaly data,the non-axial dipolar terms of the inducing field should not be ignored.Furthermore,our results show that the satellite magnetic anomaly field is sensitive to variability in the lateral thickness of the magnetized shell.In particular,we show that for a given vertically integrated susceptibility distribution,underestimating the thickness of the magnetic layer overestimates the induced magnetic field.This discovery bridges the greatest part of the alleged gap between the susceptibility values measured from rock samples and the susceptibility values required to match the observed magnetic field signal.We expect the formulae and conclusions of this study to be a valuable tool for the quantitative interpretation of the Earth's global lithospheric magnetic field,through an inverse or forward modelling approach.展开更多
On the basis of the results of improved analytical expression of computation of gravity anomalies due to a homogeneous polyhedral body composed of polygonal facets, and applying the forward theory with the coordinate ...On the basis of the results of improved analytical expression of computation of gravity anomalies due to a homogeneous polyhedral body composed of polygonal facets, and applying the forward theory with the coordinate transformation of vectors and tensors, we deduced both the analytical expressions for gravity gradient tensors and for magnetic anomalies of a polygon, and obtained new analytical expressions for computing vertical gradients of gravity anomalies and vertical component of magnetic anomalies caused by a polyhedral body. And also we developed explicitly the complete unified expressions for the calculation of gravity anomalies, gravity gradient, and magnetic anomalies due to the homogeneous polyhedron. Furthermore, we deduced new analytical expressions for computing vertical gradients of gravity anomalies due to a finite rectangular prism by applying the newly obtained expressions for gravity gradient tensors due to a polyhedral target body. Comparison with forward calculation of models shows the correctness of these new expressions. It will reduce forward calculation time of gravity-magnetic anomalies and improve computational efficiency by applying our unified expressions for joint forward modeling of gravity-magnetic anomalies due to homogeneous polyhedral bodies.展开更多
As for the backward and forward equation of nonhomogeneous(H, Q) -processes,we proof them in a new way. On the base of that, this paper gives the direct computational formalfor one dimensional distribution of the nonh...As for the backward and forward equation of nonhomogeneous(H, Q) -processes,we proof them in a new way. On the base of that, this paper gives the direct computational formalfor one dimensional distribution of the nonhomogeneous(H, Q) -process.展开更多
With the development of distribution automation system, the centralized meter reading system has been adopted more and more extensively, which provides real-time electricity consumption data of end-users, and conseque...With the development of distribution automation system, the centralized meter reading system has been adopted more and more extensively, which provides real-time electricity consumption data of end-users, and consequently lays foundation for operating condition on-line analysis of distribution network. In this paper, a modified back/forward sweep method, which directly uses real-time electricity consumption data acquired from the centralized meter reading system, is proposedto realize voltage analysis based on 24-hour electricity consumption data of a typical transformer district. Furthermore, the calculated line losses are verified through data collected from the energy metering of the distribution transformer, illustrating that the proposed method can be applied in analyzing voltage level and discovering unknown energy losses, which will lay foundation for on-line analysis, calculation and monitoring of power distribution network.展开更多
A novel one-dimensional chain complex [Zn(dafo)2(H2O)2](NO3)2 was obtained when we tried synthesizing a mixed ligand supramolecular compound of Zinc(II) with dafo and o-phthalic acid. Its structure was determined by ...A novel one-dimensional chain complex [Zn(dafo)2(H2O)2](NO3)2 was obtained when we tried synthesizing a mixed ligand supramolecular compound of Zinc(II) with dafo and o-phthalic acid. Its structure was determined by single-crystal X-ray diffraction analysis. The crystal belongs to triclinic system, P-1 space group. The crystallo- graphic data: a=0.6989(4) nm, b=0.8281(5) nm, c=1.0231(5) nm, α=94.934(5)°, β=91.366(7)°, γ=99.820(7)°, V=0.5809(5) nm3, Z=1, F(000)=300, Mr=589.78, Dc=1.686 g/cm3, μ(Mo Kα)=1.130 mm-1, R1=0.0521, wR2 =0.1096. The analysis of the crystal structure indicates that the compound has a one-dimensional chain structure which is formed by hydrogen bonds. The constitutes of the title complex were proved by elemental analysis, IR spectra and thermal analysis. On the basis of the experimentation, the complex was calculated by DFT-B3LYP/LANL2DZ in Gaussian-98w also.展开更多
基金the National Key Research and Development Program of China(Grant No.2017YFE0129000)the National Natural Science Foundation of China(Grant Nos.51871121,11874223,and 11404172).
文摘Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particular,one-dimensional(1D)atomic wires(AWs)exfoliating from 1D van der Waals(vdW)bulks are more promising in next generation nanometer(nm)even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states.Although several 1D AWs have been experimentally prepared,few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs.Herein,367 kinds of 1D AWs have been screened and the corresponding computational database including structures,electronic structures,magnetic states,and stabilities of these 1D AWs has been organized and established.Among these systems,unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated.More significantly,rich quantum states emerge,such as 1D semiconductors,1D metals,1D semimetals,and 1D magnetism.This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials.The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.
文摘This paper describes a new method of calculation of one-dimensional steady compressible gas flows in channels with possible heat and mass exchange through perforated sidewalls. The channel is divided into small elements of a finite size for which mass, energy and momentum conservation laws are written in the integral form, assuming linear distribution of the parameters along the length. As a result, the calculation is reduced to finding the roots of a quadratic algebraic equation, thus providing an alternative to numerical methods based on differential equations. The advantage of this method is its high tolerance to coarse discretization of the calculation area as well as its good applicability for transonic flow calculations.
文摘This paper develops the boundary element method, the authors employ two-layered earth Green 's functions as the weighting functions of residual and derive boundary integral equations. The forward problems of point sources on 2 - D and 3-D structures with an influencing cover are solved by this method. The results show that this method markedly improves the original boundary element method. The features of the improved method are greater numerical accuracy and much smaller systems of equations and thus considerable savings for the storage capacity of computers, allowing us to solve the above problems with only ordinary microcomputers. The results in this paper extend the scope of applying the boundary element method while using electrical methods for geophysical prospecting.
基金Support by Project of Geophysical Comprehensive Survey and Information Extraction of Deep Mineral Resources(2016YFC0600505)
文摘With the development of gravity gradient full tensor measurement technique,three-dimensional( 3D) inversion based on gravity gradient tensor can provide more accurate information. But the forward calculation of 3D full tensor sensitivity matrix is very time-consuming,which restricts its development and application.According to the symmetry of the kernel function,the authors reconstruct the underground source of geological body to avoid repeat computation of the same value,and work out the corresponding relationship between the response of geological body to the observation point and the response of reconstructed geological body to the observation point. According to the relationship,rapid calculation of full tensor gravity sensitivity matrix can be achieved. The model calculation shows that this method can increase the speed of 30-45 times compared with the traditional calculation method. The sensitivity matrix is applied to the multi-component inversion of gravity gradient. The application of this method on the measured data provides the basis for the promotion of the method.
基金Item Sponsored by National Economy Trade Committee Foundation (ZZ0113A040201)
文摘The forward slip model with adhesion was used to derive the formula of calculating taper rolling time. The relation between the rolling time and the taper length and the relation between the rolling time and the taper thickness can be obtained. The numerical solution for this formula was used on site. According to the simulation result, the roll gap value should be changed linearly with rolling time.
基金the National Natural Science Foundation of China(Grant Nos.12004137,62071200,and 12104236)Shandong Provincial Natural Science Foundation of China(Grant Nos.ZR2020QA052,ZR2020ZD28,ZR2021MA040,and ZR2021MA060).
文摘Searching for one-dimensional(1D)nanostructure with ferromagnetic(FM)half-metallicity is of significance for the development of miniature spintronic devices.Here,based on the first-principles calculations,we propose that the 1D CrN nanostructure is a FM half-metal,which can generate the fully spin-polarized current.The ab initio molecular dynamic simulation and the phonon spectrum calculation demonstrate that the 1D CrN nanostructure is thermodynamically stable.The partially occupied Cr-d orbitals endow the nanostructure with FM half-metallicity,in which the half-metallic gap(?s)reaches up to 1.58 eV.The ferromagnetism in the nanostructure is attributed to the superexchange interaction between the magnetic Cr atoms,and a sizable magnetocrystalline anisotropy energy(MAE)is obtained.Moreover,the transverse stretching of nanostructure can effectively modulate?s and MAE,accompanied by the preservation of half-metallicity.A nanocable is designed by encapsulating the CrN nanostructure with a BN nanotube,and the intriguing magnetic and electronic properties of the nanostructure are retained.These novel characteristics render the 1D CrN nanostructure as a compelling candidate for exploiting high-performance spintronic devices.
基金supported by the National Natural Science Foundation of China(Grant Nos.42250103 and 42174090)the Opening Fund of Key Laboratory of Geological Survey and Evaluation of Ministry of Education(Grant No.GLAB2023ZR02)the Ministry of Science and Technology(MOST)Special Fund from the State Key Laboratory of Geological Processes and Mineral Resources(Grant No.MSFGPMR2022-4)。
文摘As a means of quantitative interpretation,forward calculations of the global lithospheric magnetic field in the Spherical Harmonic(SH)domain have been widely used to reveal geophysical,lithological,and geothermal variations in the lithosphere.Traditional approaches either do not consider the non-axial dipolar terms of the inducing field and its radial variation or do so by means of complicated formulae.Moreover,existing methods treat the magnetic lithosphere either as an infinitesimally thin layer or as a radially uniform spherical shell of constant thickness.Here,we present alternative forward formulae that account for an arbitrarily high maximum degree of the inducing field and for a magnetic lithosphere of variable thickness.Our simulations based on these formulae suggest that the satellite magnetic anomaly field is sensitive to the non-axial dipolar terms of the inducing field but not to its radial variation.Therefore,in forward and inverse calculations of satellite magnetic anomaly data,the non-axial dipolar terms of the inducing field should not be ignored.Furthermore,our results show that the satellite magnetic anomaly field is sensitive to variability in the lateral thickness of the magnetized shell.In particular,we show that for a given vertically integrated susceptibility distribution,underestimating the thickness of the magnetic layer overestimates the induced magnetic field.This discovery bridges the greatest part of the alleged gap between the susceptibility values measured from rock samples and the susceptibility values required to match the observed magnetic field signal.We expect the formulae and conclusions of this study to be a valuable tool for the quantitative interpretation of the Earth's global lithospheric magnetic field,through an inverse or forward modelling approach.
基金This paper is supported by the National Natural Science Foundation of China (No.40374039)Program for New Century Excellent Talents in University (No. NCET-04-0726)the Focused Subject Program of Beijing (No. XK104910598).
文摘On the basis of the results of improved analytical expression of computation of gravity anomalies due to a homogeneous polyhedral body composed of polygonal facets, and applying the forward theory with the coordinate transformation of vectors and tensors, we deduced both the analytical expressions for gravity gradient tensors and for magnetic anomalies of a polygon, and obtained new analytical expressions for computing vertical gradients of gravity anomalies and vertical component of magnetic anomalies caused by a polyhedral body. And also we developed explicitly the complete unified expressions for the calculation of gravity anomalies, gravity gradient, and magnetic anomalies due to the homogeneous polyhedron. Furthermore, we deduced new analytical expressions for computing vertical gradients of gravity anomalies due to a finite rectangular prism by applying the newly obtained expressions for gravity gradient tensors due to a polyhedral target body. Comparison with forward calculation of models shows the correctness of these new expressions. It will reduce forward calculation time of gravity-magnetic anomalies and improve computational efficiency by applying our unified expressions for joint forward modeling of gravity-magnetic anomalies due to homogeneous polyhedral bodies.
文摘As for the backward and forward equation of nonhomogeneous(H, Q) -processes,we proof them in a new way. On the base of that, this paper gives the direct computational formalfor one dimensional distribution of the nonhomogeneous(H, Q) -process.
文摘With the development of distribution automation system, the centralized meter reading system has been adopted more and more extensively, which provides real-time electricity consumption data of end-users, and consequently lays foundation for operating condition on-line analysis of distribution network. In this paper, a modified back/forward sweep method, which directly uses real-time electricity consumption data acquired from the centralized meter reading system, is proposedto realize voltage analysis based on 24-hour electricity consumption data of a typical transformer district. Furthermore, the calculated line losses are verified through data collected from the energy metering of the distribution transformer, illustrating that the proposed method can be applied in analyzing voltage level and discovering unknown energy losses, which will lay foundation for on-line analysis, calculation and monitoring of power distribution network.
基金Project supported by the Major State Basic Research Development Program (No. 2003CB214606) the National Natural Science Foundation ofChina (No. 20371039) and the Key Laboratory Research and Establish Program of Shaanxi Education Section (No. 03JS006)
文摘A novel one-dimensional chain complex [Zn(dafo)2(H2O)2](NO3)2 was obtained when we tried synthesizing a mixed ligand supramolecular compound of Zinc(II) with dafo and o-phthalic acid. Its structure was determined by single-crystal X-ray diffraction analysis. The crystal belongs to triclinic system, P-1 space group. The crystallo- graphic data: a=0.6989(4) nm, b=0.8281(5) nm, c=1.0231(5) nm, α=94.934(5)°, β=91.366(7)°, γ=99.820(7)°, V=0.5809(5) nm3, Z=1, F(000)=300, Mr=589.78, Dc=1.686 g/cm3, μ(Mo Kα)=1.130 mm-1, R1=0.0521, wR2 =0.1096. The analysis of the crystal structure indicates that the compound has a one-dimensional chain structure which is formed by hydrogen bonds. The constitutes of the title complex were proved by elemental analysis, IR spectra and thermal analysis. On the basis of the experimentation, the complex was calculated by DFT-B3LYP/LANL2DZ in Gaussian-98w also.
