The geometrical structures of the certain class of statistical manifolds are investigated. The geometwhich includes the original geometrical metrics of S.Amari.
The fatigue damage model based on theory of damage mechanics is capable of predicting the fatigue life under multiaxial loading.Meanwhile,the application of critical plane method in the prediction of multiaxial fatigu...The fatigue damage model based on theory of damage mechanics is capable of predicting the fatigue life under multiaxial loading.Meanwhile,the application of critical plane method in the prediction of multiaxial fatigue life has made certain progress.According to the law of thermodynamics,a new damage evolution equation is developed in the present study to predict the fatigue life of geometrically discontinuous structure under tension-torsion loading based on damage mechanics and the critical plane method.The essence of this approach is tha t the st rain parame ter of the uniaxial nonlinear fatigue damage model is replaced with the equivalent strain,which consists of the releva nt parame ters of the critical plane.However,it is difficult to calculate the stress-strain status and the critical plane position of geometrically dis?continuous structure by theoretical methods because of the existence of stress concentration and the multiaxial nonproportional characteristics.Therefore,a new numerical simulation method is proposed to determine the critical plane of geometrically discontinuous structure under multiaxial loading by means of the finite element method and MATLAB software.The fatigue life of notched specimens subjected to combined bending and torsion is predicted using the proposed met hod,and the result is compared with t hose from the experimen ts and the Manson-Cfiffin law.The comparisons show that the proposed method is superior to the Manson-Coffin law and is capable of reproducing the experimental results reasonably when the geometry of the structure is complex.It completely meets the needs of engineering practice.展开更多
The structure and electronic properties of Co_(2)Ge_(10)^(-)anion and its neutral counterpart were investigated by anion photoelectron spectroscopy and theoretical calculations.The experimental vertical detachment ene...The structure and electronic properties of Co_(2)Ge_(10)^(-)anion and its neutral counterpart were investigated by anion photoelectron spectroscopy and theoretical calculations.The experimental vertical detachment energy of Co_(2)Ge_(10)^(-)was measured to be 2.86±0.08 eV.The lowest-energy isomer of Co_(2)Ge_(10)^(-)is in a doublet state and has a cage-like structure with Cs symmetry,which can be constructed by a tetragonal bipyramid on top of a pentagonal bipyramid and these two bipyramid structures share a common Co atom.The most stable structure of neutral Co_(2)Ge_(10)resembles its anionic counterpart and it is in a triplet state.The natural population analysis showed that the inner Co atom of both the anionic and neutral Co_(2)Ge_(10)acquires negative charge from the neighboring Ge atoms.The outer Co atom has a larger spin moment than the inner Co atom,indicating that the magnetic moments of Co_(2)Ge_(10)^(-/0)are mainly contributed by the outer Co atom.Analyses of the density of states and molecular orbitals indicated that there are a few highly delocalized molecular orbitals in Co_(2)Ge_(10)^(-),which are mainly contributed by Ge 4s atomic orbitals.展开更多
Unsupervised feature selection has become an important and challenging problem faced with vast amounts of unlabeled and high-dimension data in machine learning. We propose a novel unsupervised feature selection method...Unsupervised feature selection has become an important and challenging problem faced with vast amounts of unlabeled and high-dimension data in machine learning. We propose a novel unsupervised feature selection method using Structured Self-Representation( SSR) by simultaneously taking into account the selfrepresentation property and local geometrical structure of features. Concretely,according to the inherent selfrepresentation property of features,the most representative features can be selected. Mean while,to obtain more accurate results,we explore local geometrical structure to constrain the representation coefficients to be close to each other if the features are close to each other. Furthermore,an efficient algorithm is presented for optimizing the objective function. Finally,experiments on the synthetic dataset and six benchmark real-world datasets,including biomedical data,letter recognition digit data and face image data,demonstrate the encouraging performance of the proposed algorithm compared with state-of-the-art algorithms.展开更多
The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-3...The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.展开更多
The three-dimensional(3 D) structures of pores directly affect the CH4 flow.Therefore,it is very important to analyze the3 D spatial structure of pores and to simulate the CH4 flow with the connected pores as the carr...The three-dimensional(3 D) structures of pores directly affect the CH4 flow.Therefore,it is very important to analyze the3 D spatial structure of pores and to simulate the CH4 flow with the connected pores as the carrier.The result shows that the equivalent radius of pores and throats are 1-16 μm and 1.03-8.9 μm,respectively,and the throat length is 3.28-231.25 μm.The coordination number of pores concentrates around three,and the intersection point between the connectivity function and the X-axis is 3-4 μm,which indicate the macro-pores have good connectivity.During the single-channel flow,the pressure decreases along the direction of CH4 flow,and the flow velocity of CH4 decreases from the pore center to the wall.Under the dual-channel and the multi-channel flows,the pressure also decreases along the CH4 flow direction,while the velocity increases.The mean flow pressure gradually decreases with the increase of the distance from the inlet slice.The change of mean flow pressure is relatively stable in the direction horizontal to the bedding plane,while it is relatively large in the direction perpendicular to the bedding plane.The mean flow velocity in the direction horizontal to the bedding plane(Y-axis) is the largest,followed by that in the direction horizontal to the bedding plane(X-axis),and the mean flow velocity in the direction perpendicular to the bedding plane is the smallest.展开更多
A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedbac...A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedback gains is given. Moreover, a diffeomorphic structure between the set of stabilizing time-variant state feedback gains and the Cartesian product of positive definite matrix and skew symmetric matrix satisfying certain algebraic conditions is constructed. Furthermore, an immersion and some results about the eigenvalue locations of stable state feedback systems are derived.展开更多
Abstract＂ Ab initio density functional theory （DFT） was employed to study geometric and electronic structure of MgF2 （110） surface. Three different clean surface models have been considered. The results show that...Abstract＂ Ab initio density functional theory （DFT） was employed to study geometric and electronic structure of MgF2 （110） surface. Three different clean surface models have been considered. The results show that the surface terminated with one-layer F has the smallest relaxation and the lowest surface energy, which indicates this model is the most energetically favorable structure of MgF2（110） surface. Furthermore, the electronic properties are also discussed from the point of density of states and charge density. Analysis of electronic structure shows that the band gap of the surface is significantly narrowed with respect to the bulk. The electrons of the surface exhibit strong locality and larger effective mass.展开更多
Molecular mechanics, molecular dynamics and semi empirical quantum chemical method have been used to study the geometric and electronic structures of six phosphonate ester as rare earth extractants. The results show ...Molecular mechanics, molecular dynamics and semi empirical quantum chemical method have been used to study the geometric and electronic structures of six phosphonate ester as rare earth extractants. The results show that the phosphorus atom exhibits sp 3 hybridization. The structures of the extractants are determined by the repulsion of the hydrocarbon groups. In the extractants that have two 2 ethyl hexyl groups, one 2 ethyl hexyl extends straight, and the other extends twistily. When the number of oxygen atom decreases, the negative charge of the phosphoryl oxygen atom increases, but the negative charge of oxygen atom and the positive charge of hydrogen of the hydroxyl group decreases, and the energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital(LUMO) increase. The energies of the occupied frontier orbitals are close to each other.展开更多
Available online Immunoglobulins G(IgGs)are Y-shaped globular proteins,however,their high flexibility and heterogeneity pose great challenges to their structure and conformation determinations.Geometric structure of I...Available online Immunoglobulins G(IgGs)are Y-shaped globular proteins,however,their high flexibility and heterogeneity pose great challenges to their structure and conformation determinations.Geometric structure of IgG closely correlates to its biofunctions,such as the antibody escape of human immunodeficiency virus(HIV)could attribute to the distance mismatch between the ends of two Fab arms(antigen-binding sites)and envelope glycoprotein spikes on virion surface.Herein,we report the first use of mobility capillary electrophoresis(MCE)and native mass spectrometry(nMS)to resolve the internal geometric structure and conformation of an IgG(trastuzumab)in solution phase.After proteolysis,the ellipsoid dimensions of IgG and its subunits were measured by MCE-nMS experiments.IgG was then reconstructed,in which the sizes and relative positions of these three subunits in three-dimensional space were characterized.It was found that the two Fab arms have an angle of~102.1°and a distance of~11.0 nm between the two antigen-binding sites under native condition,and the Fc arm was tilted~16.0°towards one of the Fab arms.Fc was not on the plane of Fab-Fab,but has an angle of no larger than 103.1°.Under acidic environment(pH 3.0),each subunit of the IgG would unfold into larger dimensions,and the angles between these subunits also change.With great potential for tumor imaging and therapy,the structure of F(ab')_(2)fragments was also measured and validated by molecular dynamic simulation.It was found that the electrostatic force among these three subunits and steric hindrance stemming from Fc help maintaining the angle between two Fab arms.展开更多
In view of information geometry,the state space S of thermodynamic parameters is investigated.First a Riemannian metric for S is defined and then the α-geometric structures of S is given.Some of results obtained by o...In view of information geometry,the state space S of thermodynamic parameters is investigated.First a Riemannian metric for S is defined and then the α-geometric structures of S is given.Some of results obtained by other authors are extended.展开更多
Critical plane method is one of the most promising approaches to predict the fatigue life when the structure is subjected to the multiaxial loading.The stress-strain status and the critical plane position for smooth s...Critical plane method is one of the most promising approaches to predict the fatigue life when the structure is subjected to the multiaxial loading.The stress-strain status and the critical plane position for smooth specimens are calculated using theoretical approaches when the loading mode is a continuous function.However,because of the existence of stress concentration and the characteristic of multiaxial non-proportion,it is difficult to calculate the stress-strain status and the critical plane position of geometric discontinuity structure by theory method.In this paper,a new numerical simulation method is proposed to determine the critical plane of geometric discontinuity structure under multiaxial loading.Firstly,the strain status of dangerous point is analyzed by finite element method.Secondly,the maximum shear strain amplitude of arbitrary plane is calculated using coordinate transformation principle.Finally,the plane which has the maximum shear strain amplitude is defined as the critical plane.The critical plane positions are analyzed when loading mode and notch parameters are different.Meanwhile,the relationship between notch depth and associated parameters on critical plane as well as that between loading amplitude and associated parameters on critical plane are given quantitatively.展开更多
The binding energies of ethylene oxide (Et-O) adsorbed on Cu(110) surface for different adsorption sites and orientations are calculated with an atom superposition and electron delocalization molecular orbital (ASED-M...The binding energies of ethylene oxide (Et-O) adsorbed on Cu(110) surface for different adsorption sites and orientations are calculated with an atom superposition and electron delocalization molecular orbital (ASED-MO) using cluster models. It shows that the top site of Cu(110) surface is preferable for Et-O adsorption and the orientation of C-C bond of Et-O is parallel to the [110] direction of the substratc. The distance of an oxygen of Et-O to the Cu atom is approximately 1.5817(?). It is different from the supposition of C. Benndorf et al., in which the oxygen was proposed on the short bridge site with C-C bond orientating to [110] direction of Cu(110)展开更多
The geometric theory of quasicrystal structure is an important subject in quasicrystal research. The authors deduce the quasicrystal plane geometric lattices from the stereograms of quasicrystal space geometric lattic...The geometric theory of quasicrystal structure is an important subject in quasicrystal research. The authors deduce the quasicrystal plane geometric lattices from the stereograms of quasicrystal space geometric lattice , and put them together to form the geometric lattices of quasicrystal structures . The general characteristics of quasicrystal geometric lattices , the relation between structural models and geometric lattices , and the relation formula (k=0 , 2 , 4 , 6 , 8, 10,12) of the symmetric axis between quasicrystal and crystal are discussed based on the quasicrystal space geometric lattices. This is of significant in quasicrystal research .展开更多
Based on detailed investigations and prospecting,this paper describes the geometrical characteristics and tectonic activities of Wanquan fault in northwest of Beijing. This fault strikes mainly northeast or northeast ...Based on detailed investigations and prospecting,this paper describes the geometrical characteristics and tectonic activities of Wanquan fault in northwest of Beijing. This fault strikes mainly northeast or northeast to north,dipping southeast,and extends over a length of 15km. It is a major geological and geomorphological margin,controlling the neotectonic movement in this region. On the southeast side of Wanquan fault are the Late Quaternary unconsolidated deposits,forming a basin or deposition; but on the other side is Mesozoic volcano debris,forming lower-mountains and hills. Wanquan fault is a mid- to-high-angle normal fault dipping southeast. This fault was more active in the Quaternary. Since the middle-late part of the alate Pleistocene,the average rate with vertical slip of a single fault is over 0. 03 ～ 0. 3mm /a,but the fault has multiple slipping surfaces,and a total rate with vertical slip will be estimated.展开更多
The geometries of MgnNi2（n = 1 6） clusters are studied by using the hybrid density functional theory （B3LYP） with LANL2DZ basis sets. For the ground-state structures of MgnNi2 clusters, the stabilities and the ele...The geometries of MgnNi2（n = 1 6） clusters are studied by using the hybrid density functional theory （B3LYP） with LANL2DZ basis sets. For the ground-state structures of MgnNi2 clusters, the stabilities and the electronic properties are investigated. The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms. The average binding energies have a growing tendency while the energy gaps have a declining tendency. In addition, the ionization energies exhibit an odd-even oscillation feature. We also conclude that n = 3, 5 are the magic numbers of the MgnNi2 clusters. The Mg3Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the MgaNi2 cluster exhibits a higher chemical activity.展开更多
The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin(n = 1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic prope...The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin(n = 1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital(NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.展开更多
The equilibrium geometries, relative stabilities, and electronic properties of Ca2Sin （n = 1-11） clusters have been systematically investigated by using the density function theory at the 6-311G （d） level The opti...The equilibrium geometries, relative stabilities, and electronic properties of Ca2Sin （n = 1-11） clusters have been systematically investigated by using the density function theory at the 6-311G （d） level The optimized geometries indicate that the most stable isomers have three-dimensional structures for n = 3-11. The electronic properties of Ca2 Sin （n = 1-11） dusters axe obtained through the analysis of the natural charge population, natural electron configuration, vertical ionization potential, and vertical electron affinity. The results show that the charges in corresponding Ca2Sin clusters transfer from the Ca atoms to the Sin host. Based on the obtained lowest-energy geometries, the size dependence of cluster properties, such as averaged binding energies, fragmentation energies, second-order energy differences, HOMO- LUMO gaps and chemical hardness, are deeply discussed.展开更多
The formation of sintering necks between two metal fibers was investigated using the oval-oval model with respect to the fiber angle range of 0°-90°. Surface diffusion was assumed to be the predominant mecha...The formation of sintering necks between two metal fibers was investigated using the oval-oval model with respect to the fiber angle range of 0°-90°. Surface diffusion was assumed to be the predominant mechanism in every section of the junction of two metal fibers in this model, which was addressed numerically using the level- set method. The growth rates of the sintering necks in the direction of the bisector of obtuse angle, the bisector of acute angle and the fiber axis were discussed in detail. It is found that the growth rate of the sintering necks decreases with fiber angle increasing in the direction of the fiber axis and the bisector of acute angle. However, an opposite variation in growth rate of sintering necks can be found in the direction of the bisector of obtuse angle. The numerical simulation results show that the growth rate of the sintering necks is significantly affected by the initial local geomet- rical structure which is determined by the fiber angle.展开更多
文摘The geometrical structures of the certain class of statistical manifolds are investigated. The geometwhich includes the original geometrical metrics of S.Amari.
基金the National Natural Science Foundation of China(Grant No.51605212)the Natural Science Foundation of Gansu Province(Grant No.17JR5RA122)the Project of Hongliu First-class Disciplines Development Program of Lanzhou University of Technology.
文摘The fatigue damage model based on theory of damage mechanics is capable of predicting the fatigue life under multiaxial loading.Meanwhile,the application of critical plane method in the prediction of multiaxial fatigue life has made certain progress.According to the law of thermodynamics,a new damage evolution equation is developed in the present study to predict the fatigue life of geometrically discontinuous structure under tension-torsion loading based on damage mechanics and the critical plane method.The essence of this approach is tha t the st rain parame ter of the uniaxial nonlinear fatigue damage model is replaced with the equivalent strain,which consists of the releva nt parame ters of the critical plane.However,it is difficult to calculate the stress-strain status and the critical plane position of geometrically dis?continuous structure by theoretical methods because of the existence of stress concentration and the multiaxial nonproportional characteristics.Therefore,a new numerical simulation method is proposed to determine the critical plane of geometrically discontinuous structure under multiaxial loading by means of the finite element method and MATLAB software.The fatigue life of notched specimens subjected to combined bending and torsion is predicted using the proposed met hod,and the result is compared with t hose from the experimen ts and the Manson-Cfiffin law.The comparisons show that the proposed method is superior to the Manson-Coffin law and is capable of reproducing the experimental results reasonably when the geometry of the structure is complex.It completely meets the needs of engineering practice.
基金supported by the National Natural Science Foundation of China(Nos.92461313,12074387,and 92161114)the Innovation Capability Support Program of Shaanxi Province(No.2023-CX-TD-49).
文摘The structure and electronic properties of Co_(2)Ge_(10)^(-)anion and its neutral counterpart were investigated by anion photoelectron spectroscopy and theoretical calculations.The experimental vertical detachment energy of Co_(2)Ge_(10)^(-)was measured to be 2.86±0.08 eV.The lowest-energy isomer of Co_(2)Ge_(10)^(-)is in a doublet state and has a cage-like structure with Cs symmetry,which can be constructed by a tetragonal bipyramid on top of a pentagonal bipyramid and these two bipyramid structures share a common Co atom.The most stable structure of neutral Co_(2)Ge_(10)resembles its anionic counterpart and it is in a triplet state.The natural population analysis showed that the inner Co atom of both the anionic and neutral Co_(2)Ge_(10)acquires negative charge from the neighboring Ge atoms.The outer Co atom has a larger spin moment than the inner Co atom,indicating that the magnetic moments of Co_(2)Ge_(10)^(-/0)are mainly contributed by the outer Co atom.Analyses of the density of states and molecular orbitals indicated that there are a few highly delocalized molecular orbitals in Co_(2)Ge_(10)^(-),which are mainly contributed by Ge 4s atomic orbitals.
基金Sponsored by the Major Program of National Natural Science Foundation of China(Grant No.13&ZD162)the Applied Basic Research Programs of China National Textile and Apparel Council(Grant No.J201509)
文摘Unsupervised feature selection has become an important and challenging problem faced with vast amounts of unlabeled and high-dimension data in machine learning. We propose a novel unsupervised feature selection method using Structured Self-Representation( SSR) by simultaneously taking into account the selfrepresentation property and local geometrical structure of features. Concretely,according to the inherent selfrepresentation property of features,the most representative features can be selected. Mean while,to obtain more accurate results,we explore local geometrical structure to constrain the representation coefficients to be close to each other if the features are close to each other. Furthermore,an efficient algorithm is presented for optimizing the objective function. Finally,experiments on the synthetic dataset and six benchmark real-world datasets,including biomedical data,letter recognition digit data and face image data,demonstrate the encouraging performance of the proposed algorithm compared with state-of-the-art algorithms.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304167 and 51374132)the Postdoctoral Science Foundation of China(Grant No.20110491317)+1 种基金the Young Core Instructor Foundation of Henan Province,China(Grant No.2012GGJS-152)the Natural Science Foundation of Henan Province,China(Grant Nos.132300410209 and 132300410290)
文摘The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.
基金financially supported by the National Key Research and Development Plan(No.2018YFB0605601)the National Natural Science Foundation of China(No.41972168)。
文摘The three-dimensional(3 D) structures of pores directly affect the CH4 flow.Therefore,it is very important to analyze the3 D spatial structure of pores and to simulate the CH4 flow with the connected pores as the carrier.The result shows that the equivalent radius of pores and throats are 1-16 μm and 1.03-8.9 μm,respectively,and the throat length is 3.28-231.25 μm.The coordination number of pores concentrates around three,and the intersection point between the connectivity function and the X-axis is 3-4 μm,which indicate the macro-pores have good connectivity.During the single-channel flow,the pressure decreases along the direction of CH4 flow,and the flow velocity of CH4 decreases from the pore center to the wall.Under the dual-channel and the multi-channel flows,the pressure also decreases along the CH4 flow direction,while the velocity increases.The mean flow pressure gradually decreases with the increase of the distance from the inlet slice.The change of mean flow pressure is relatively stable in the direction horizontal to the bedding plane,while it is relatively large in the direction perpendicular to the bedding plane.The mean flow velocity in the direction horizontal to the bedding plane(Y-axis) is the largest,followed by that in the direction horizontal to the bedding plane(X-axis),and the mean flow velocity in the direction perpendicular to the bedding plane is the smallest.
文摘A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedback gains is given. Moreover, a diffeomorphic structure between the set of stabilizing time-variant state feedback gains and the Cartesian product of positive definite matrix and skew symmetric matrix satisfying certain algebraic conditions is constructed. Furthermore, an immersion and some results about the eigenvalue locations of stable state feedback systems are derived.
基金Founded by the National Natural Science Foundation of China (Nos.5087407, 960976018, 51002102)Youth Foundation of Taiyuan University of Technology (No.2012L037)
文摘Abstract＂ Ab initio density functional theory （DFT） was employed to study geometric and electronic structure of MgF2 （110） surface. Three different clean surface models have been considered. The results show that the surface terminated with one-layer F has the smallest relaxation and the lowest surface energy, which indicates this model is the most energetically favorable structure of MgF2（110） surface. Furthermore, the electronic properties are also discussed from the point of density of states and charge density. Analysis of electronic structure shows that the band gap of the surface is significantly narrowed with respect to the bulk. The electrons of the surface exhibit strong locality and larger effective mass.
文摘Molecular mechanics, molecular dynamics and semi empirical quantum chemical method have been used to study the geometric and electronic structures of six phosphonate ester as rare earth extractants. The results show that the phosphorus atom exhibits sp 3 hybridization. The structures of the extractants are determined by the repulsion of the hydrocarbon groups. In the extractants that have two 2 ethyl hexyl groups, one 2 ethyl hexyl extends straight, and the other extends twistily. When the number of oxygen atom decreases, the negative charge of the phosphoryl oxygen atom increases, but the negative charge of oxygen atom and the positive charge of hydrogen of the hydroxyl group decreases, and the energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital(LUMO) increase. The energies of the occupied frontier orbitals are close to each other.
基金supported by Ministry of Science and Technology of the People’s Republic of China instrumentation program(No.2020YFF01014502)NNSFC(No.21827810)Beijing Institute of Technology(No.2021CX006)。
文摘Available online Immunoglobulins G(IgGs)are Y-shaped globular proteins,however,their high flexibility and heterogeneity pose great challenges to their structure and conformation determinations.Geometric structure of IgG closely correlates to its biofunctions,such as the antibody escape of human immunodeficiency virus(HIV)could attribute to the distance mismatch between the ends of two Fab arms(antigen-binding sites)and envelope glycoprotein spikes on virion surface.Herein,we report the first use of mobility capillary electrophoresis(MCE)and native mass spectrometry(nMS)to resolve the internal geometric structure and conformation of an IgG(trastuzumab)in solution phase.After proteolysis,the ellipsoid dimensions of IgG and its subunits were measured by MCE-nMS experiments.IgG was then reconstructed,in which the sizes and relative positions of these three subunits in three-dimensional space were characterized.It was found that the two Fab arms have an angle of~102.1°and a distance of~11.0 nm between the two antigen-binding sites under native condition,and the Fc arm was tilted~16.0°towards one of the Fab arms.Fc was not on the plane of Fab-Fab,but has an angle of no larger than 103.1°.Under acidic environment(pH 3.0),each subunit of the IgG would unfold into larger dimensions,and the angles between these subunits also change.With great potential for tumor imaging and therapy,the structure of F(ab')_(2)fragments was also measured and validated by molecular dynamic simulation.It was found that the electrostatic force among these three subunits and steric hindrance stemming from Fc help maintaining the angle between two Fab arms.
基金Sponsored by the National Natural Science Foundation of China(10871218,10932002)
文摘In view of information geometry,the state space S of thermodynamic parameters is investigated.First a Riemannian metric for S is defined and then the α-geometric structures of S is given.Some of results obtained by other authors are extended.
基金the National Natural Science Foundation of China(Nos.51778273 and 51605212)the Universities and Colleges Innovation Ability Improvement Project of Gansu(No.2019A-225)
文摘Critical plane method is one of the most promising approaches to predict the fatigue life when the structure is subjected to the multiaxial loading.The stress-strain status and the critical plane position for smooth specimens are calculated using theoretical approaches when the loading mode is a continuous function.However,because of the existence of stress concentration and the characteristic of multiaxial non-proportion,it is difficult to calculate the stress-strain status and the critical plane position of geometric discontinuity structure by theory method.In this paper,a new numerical simulation method is proposed to determine the critical plane of geometric discontinuity structure under multiaxial loading.Firstly,the strain status of dangerous point is analyzed by finite element method.Secondly,the maximum shear strain amplitude of arbitrary plane is calculated using coordinate transformation principle.Finally,the plane which has the maximum shear strain amplitude is defined as the critical plane.The critical plane positions are analyzed when loading mode and notch parameters are different.Meanwhile,the relationship between notch depth and associated parameters on critical plane as well as that between loading amplitude and associated parameters on critical plane are given quantitatively.
文摘The binding energies of ethylene oxide (Et-O) adsorbed on Cu(110) surface for different adsorption sites and orientations are calculated with an atom superposition and electron delocalization molecular orbital (ASED-MO) using cluster models. It shows that the top site of Cu(110) surface is preferable for Et-O adsorption and the orientation of C-C bond of Et-O is parallel to the [110] direction of the substratc. The distance of an oxygen of Et-O to the Cu atom is approximately 1.5817(?). It is different from the supposition of C. Benndorf et al., in which the oxygen was proposed on the short bridge site with C-C bond orientating to [110] direction of Cu(110)
文摘The geometric theory of quasicrystal structure is an important subject in quasicrystal research. The authors deduce the quasicrystal plane geometric lattices from the stereograms of quasicrystal space geometric lattice , and put them together to form the geometric lattices of quasicrystal structures . The general characteristics of quasicrystal geometric lattices , the relation between structural models and geometric lattices , and the relation formula (k=0 , 2 , 4 , 6 , 8, 10,12) of the symmetric axis between quasicrystal and crystal are discussed based on the quasicrystal space geometric lattices. This is of significant in quasicrystal research .
基金Urban Active Faults Detection and Seismic Hazard Assessment Project of the Hebei Province ( funded by the Development and Reform Bureau of the Hebei Province [2007]No.1684)A Special Scientific Research Project in Earthquake Industry ( 200908001)
文摘Based on detailed investigations and prospecting,this paper describes the geometrical characteristics and tectonic activities of Wanquan fault in northwest of Beijing. This fault strikes mainly northeast or northeast to north,dipping southeast,and extends over a length of 15km. It is a major geological and geomorphological margin,controlling the neotectonic movement in this region. On the southeast side of Wanquan fault are the Late Quaternary unconsolidated deposits,forming a basin or deposition; but on the other side is Mesozoic volcano debris,forming lower-mountains and hills. Wanquan fault is a mid- to-high-angle normal fault dipping southeast. This fault was more active in the Quaternary. Since the middle-late part of the alate Pleistocene,the average rate with vertical slip of a single fault is over 0. 03 ～ 0. 3mm /a,but the fault has multiple slipping surfaces,and a total rate with vertical slip will be estimated.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10676022)
文摘The geometries of MgnNi2（n = 1 6） clusters are studied by using the hybrid density functional theory （B3LYP） with LANL2DZ basis sets. For the ground-state structures of MgnNi2 clusters, the stabilities and the electronic properties are investigated. The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms. The average binding energies have a growing tendency while the energy gaps have a declining tendency. In addition, the ionization energies exhibit an odd-even oscillation feature. We also conclude that n = 3, 5 are the magic numbers of the MgnNi2 clusters. The Mg3Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the MgaNi2 cluster exhibits a higher chemical activity.
基金Project supported by the National Natural Science Foundation of China （Grant No. 10676022）.
文摘The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin(n = 1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital(NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.
基金Supported by the National Natural Science Foundation of China under Grant Nos.11304167 and 51374132Postdoctoral Science Foundation of China under Grant No.20110491317Natural Science Foundation of Henan Province under Grant Nos.2011B140015,132300410209,and 132300410290
文摘The equilibrium geometries, relative stabilities, and electronic properties of Ca2Sin （n = 1-11） clusters have been systematically investigated by using the density function theory at the 6-311G （d） level The optimized geometries indicate that the most stable isomers have three-dimensional structures for n = 3-11. The electronic properties of Ca2 Sin （n = 1-11） dusters axe obtained through the analysis of the natural charge population, natural electron configuration, vertical ionization potential, and vertical electron affinity. The results show that the charges in corresponding Ca2Sin clusters transfer from the Ca atoms to the Sin host. Based on the obtained lowest-energy geometries, the size dependence of cluster properties, such as averaged binding energies, fragmentation energies, second-order energy differences, HOMO- LUMO gaps and chemical hardness, are deeply discussed.
基金financially supported by the National Natural Science Foundation of China (Nos. 51174236 and 51134003)the National Basic Research Program of China (No. 2011CB606306)the Opening Project of State Key Laboratory of Porous Metal Materials (No. PMM-SKL-4-2012)
文摘The formation of sintering necks between two metal fibers was investigated using the oval-oval model with respect to the fiber angle range of 0°-90°. Surface diffusion was assumed to be the predominant mechanism in every section of the junction of two metal fibers in this model, which was addressed numerically using the level- set method. The growth rates of the sintering necks in the direction of the bisector of obtuse angle, the bisector of acute angle and the fiber axis were discussed in detail. It is found that the growth rate of the sintering necks decreases with fiber angle increasing in the direction of the fiber axis and the bisector of acute angle. However, an opposite variation in growth rate of sintering necks can be found in the direction of the bisector of obtuse angle. The numerical simulation results show that the growth rate of the sintering necks is significantly affected by the initial local geomet- rical structure which is determined by the fiber angle.
