A structure relaxation model based on the empirical electron theory of solids and molecules is developed to compute the diffusion active energies of C, N in γFe. First, adding a restriction, the lattice maintains rig...A structure relaxation model based on the empirical electron theory of solids and molecules is developed to compute the diffusion active energies of C, N in γFe. First, adding a restriction, the lattice maintains rigidity when solute atom migrates to the saddle point. In this step, the hybridization classes of every atom do not change. Then, the restriction is loosed and the atoms are relaxed under the coulomb repulsive forces. It is supposed that the energy needed in the first step would be compensated partly by the second step. In this way, the diffusion active energies of C, N in γFe are computed. Compared with the experiment data, the relative errors are less than 5%, which are good results in the computation of activation energy of diffusion.展开更多
IMA CNMNC认可和批准的角闪石矿物种成员数目已愈百个之多,而且还有上百个已命名的潜在矿物种尚待人们去发现和研究。这不但是挑战,更是发现新矿物的机遇。以新矿物“钾绿钙闪石”的发现与研究为例,解析“角闪石超族命名”的规则及其流...IMA CNMNC认可和批准的角闪石矿物种成员数目已愈百个之多,而且还有上百个已命名的潜在矿物种尚待人们去发现和研究。这不但是挑战,更是发现新矿物的机遇。以新矿物“钾绿钙闪石”的发现与研究为例,解析“角闪石超族命名”的规则及其流程,提出了一种未测结构水情况下,有条件理论计算OH a pfu、结构水含量和矿物经验化学式的方法,供矿物学研究者参考。展开更多
Granular computing is a very hot research field in recent years. In our previous work an algebraic quotient space model was proposed,where the quotient structure could not be deduced if the granulation was based on an...Granular computing is a very hot research field in recent years. In our previous work an algebraic quotient space model was proposed,where the quotient structure could not be deduced if the granulation was based on an equivalence relation. In this paper,definitions were given and formulas of the lower quotient congruence and upper quotient congruence were calculated to roughly represent the quotient structure. Then the accuracy and roughness were defined to measure the quotient structure in quantification. Finally,a numerical example was given to demonstrate that the rough representation and measuring methods are efficient and applicable. The work has greatly enriched the algebraic quotient space model and granular computing theory.展开更多
Reflection data in CMP has influenced seriously in static calculations,especially in some highly weathered and structurally altered circumstances. Because of static correction in the existed problems and requests,the ...Reflection data in CMP has influenced seriously in static calculations,especially in some highly weathered and structurally altered circumstances. Because of static correction in the existed problems and requests,the authors studied the angle dependent tomographic static correction,and discussed its basic theory, including the establishment of forward model,the calculation theory of tomography and tomographic static correction. The usage of theoretical models and practical information on the method has been validated. The results show that using these methods to calculate static correction in a complex area,the quality of static correction is greatly improved.展开更多
The sufficient and necessary conditions, the existence and uniqueness of a new class of central configuration in R^3, for the conjugate-nest consisting of two regular tetrahedrons, are proved. If the configuration is ...The sufficient and necessary conditions, the existence and uniqueness of a new class of central configuration in R^3, for the conjugate-nest consisting of two regular tetrahedrons, are proved. If the configuration is a central configuration, then all masses of outside layer are equivalent, and the masses of inside layer are also equivalent. At the same time p (the ratio of the sizes) and mass ratio τ=m^/m must be satisfied by some formulas. For any radius ratios ρ∈(0, 0.152996 918 2) or (0.715 223 148 7, 1.398 165 037), there is only one central configuration. Otherwise, for any given mass ratio τ, there may exist more than one central configuration.展开更多
Cr_(2)O_(3) has been recognized as a key oxide component in bifunctional catalysts to produce bridging intermediate,e.g.,methanol,from syngas.By combining density functional theory calculations and microkinetic modeli...Cr_(2)O_(3) has been recognized as a key oxide component in bifunctional catalysts to produce bridging intermediate,e.g.,methanol,from syngas.By combining density functional theory calculations and microkinetic modeling,we computationally studied the surface structures and catalytic activities of bare Cr_(2)O_(3)(001)and(012)surfaces,and two reduced(012)surfaces covered with dissociative hydrogens or oxygen vacancies.The reduction of(001)surface is much more difficult than that of(012)surface.The stepwise or the concerted reaction pathways were explored for the syngas to methanol conversion,and the hydrogenation of CO or CHO is identified as rate-determining step.Microkinetic modeling reveals that(001)surface is inactive for the reaction,and the rates of both reduced(012)surfaces(25−28 s^(-1))are about five times higher than bare(012)surface(4.3 s^(-1))at 673 K.These theoretical results highlight the importance of surface reducibility on the reaction and may provide some implications on the design of individual component in bifunctional catalysis.展开更多
A more recent branch of natural computing is DNA computing. At the theoretical level, DNA computing is powerful. This is due to the fact that DNA structure and processing suggest a series of new data structures and op...A more recent branch of natural computing is DNA computing. At the theoretical level, DNA computing is powerful. This is due to the fact that DNA structure and processing suggest a series of new data structures and operations, and to the fact of the massive parallelism. The insertion-deletion system (insdel system) is a DNA computing model based on two genetic operations: insertion and deletion which, working together, are very powerful, leading to characterizations of recursively enumerable lan- guages. When designing an insdel computer, it is natural to try to keep the underlying model as simple as possible. One idea is to use either only insertion operations or only deletion operations. By helping with a weak coding and a morphism, the family INS4^7DEL0^0 is equal to the family of recursively enumerable languages. It is an open problem proposed by Martin-Vide et al. on whether or not the parameters 4 and 7 appearing here can be replaced by smaller numbers. In this paper, our positive answer to this question is that INS2^4DEL0^0 can also play the same role as insertion and deletion. We suppose that the INS2^4DEL0^0 may be the least only-insertion insdel system in this situation. We will give some reasons supporting this conjecture in our paper.展开更多
The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy.Two sets of rotational spectra belonging to conformers TCC(with the backbone of C-C-O-C,C-O-C=O,...The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy.Two sets of rotational spectra belonging to conformers TCC(with the backbone of C-C-O-C,C-O-C=O,and O-C(=O)-NCS being trans,cis,and cis arranged,respectively)and GCC(gauche,cis,and cis arrangement of the C-C-O-C,C-O-C=O,and O-C(=O)-NCS)have been measured and assigned.The measurements of13C,15N and34S mono-substituted species of the two conformers have also been performed.The comprehensive rotational spectroscopic investigations provide accurate values of rotational constants and14N quadrupole coupling constants,which lead to structural determinations of the two conformers of ethoxycarbonyl isothiocyanate.For conformer TCC,the values of Pcckeep constant upon isotopic substitution,indicating that the heavy atoms of TCC are effectively located in the ab plane.展开更多
Symmetric covalent organic framework(COF)photocatalysts generally suffer from inefficient charge separation and short-lived photoexcited states.By performing density functional theory(DFT)and time-dependent density fu...Symmetric covalent organic framework(COF)photocatalysts generally suffer from inefficient charge separation and short-lived photoexcited states.By performing density functional theory(DFT)and time-dependent density functional theory(TDDFT)calculations,we find that partial substitution with one or two substituents(N or NH_(2))in the linkage of the representative symmetric COF(N_(0)-COF)gives rise to the separation of charge carriers in the resulting COFs(i.e.,N_(1)-COF,N_(2)-COF,(NH_(2))1-N_(0)-COF,and(NH_(2))2-N_(0)-COF).Moreover,we also find that the energy levels of the highest occupied crystal orbital(HOCO)and the lowest unoccupied crystal orbital(LUCO)of the N_(0)-COF can shift away from or toward the vacuum level,depending on the electron-withdrawing or electron-donating characters of the substituent.Therefore,we propose that partial substitution with carefully chosen electron-withdrawing or electron-donating substituents in the linkages of symmetric COFs can lead to efficient charge separation as well as appropriate HOCO and LUCO positions of the generated COFs for specific photocatalytic reactions.The proposed rule can be utilized to further boost the photocatalytic performance of many symmetric COFs.展开更多
In this paper, the structural parameters, and density of the states of TaB2 compound have been calculated, and investigated in hexagonal phase with P6/mmm space group. The calculations have been performed with ultra-s...In this paper, the structural parameters, and density of the states of TaB2 compound have been calculated, and investigated in hexagonal phase with P6/mmm space group. The calculations have been performed with ultra-soft pseudo-potential in the frame work of Density Functional Theory (DFT) by using the Quantum Espresso package. With respect to high quantity of bulk modulus, and low quantity of the volume it is being understood that this compound has a very hard structure. The figure of density of states shows that this compound is a kind of metal. The obtained results from this research have good accord with experimental results, and with the same researches.展开更多
This paper proposes a risk-identification-based hybrid method for estimating the system reliability of steel jacket structures under fire.The proposed method starts with risk identification;according to the results of...This paper proposes a risk-identification-based hybrid method for estimating the system reliability of steel jacket structures under fire.The proposed method starts with risk identification;according to the results of hazard identification and Dow’s fire and explosion index(F&EI) methodology,the most dangerous hazard sources are determined.In term of each equipment layout in steel jacket structures,fire load is imposed and elasto-plastic analysis is performed.According to the deformed state of steel jacket structures,the weakest failure mode of steel jacket structures is identified.In order to know the effect on ultimate bearing capacity of the offshore structural system,a series of elasto-plastic analyses are performed in which single failure element contained in the weakest failure mode is removed from the whole offshore platform structural system.Finally,the failure function of the steel jacket structure is generated and the failure probability of the steel jacket structure system is estimated under fire by genetic algorithm via MATLAB program.展开更多
It is urgently needed to describe the structural collapse process under extreme conditions to survive people.For reinforced concrete structures it is still a difficulty to describe the failure of reinforced concrete m...It is urgently needed to describe the structural collapse process under extreme conditions to survive people.For reinforced concrete structures it is still a difficulty to describe the failure of reinforced concrete members under complex internal force combination,such as under axial forces,bending moment,shear forces, and torsion working together.In this paper,based on the traditional Nielsen model,a new unified failure model on reinforcement evenly distributed concrete members with box section under combined forces is introduced.The advantages of the proposed new model are to consider the dowel actions of reinforcements and reasonably to consider of the shear carrying capacity of concrete,especially when compression stress of concrete is in a high value.Finally,the theoretical results of the new model are compared with a series of experimental results of box section members.The comparison has verified that the new model is more accurate and feasible for the design and calculation of box section members.展开更多
Study on the non-destructive detection techniques and damage identification method is of great importance in protecting and rehabilitating the ancient architectural structure. In order to identify the location and the...Study on the non-destructive detection techniques and damage identification method is of great importance in protecting and rehabilitating the ancient architectural structure. In order to identify the location and the grade of structural damages, a multi-point microtremor measurement is performed on carved brick screen walls at Songjiang area in Shanghai, and the observed dynamic parameters (natural frequencies and natural modal) are obtained. On the other hand, the dynamic parameters of the original structure are calculated by finite-elementmethod (FEM). Normalizing tile observed and calculated parameters on unified physical quantity, the damages are located by the variation on vibration modal, and the grade of structural damages is quantitatively evaluated by stiffness losses based on the variation on vibration modal.展开更多
The structural, electronic, and optical absorption properties of TiO2 nanotube (TiO2NT) with Cun clusters (n =1-4) adsorbed on its surface have been investigated based on density functional theory calculations. Th...The structural, electronic, and optical absorption properties of TiO2 nanotube (TiO2NT) with Cun clusters (n =1-4) adsorbed on its surface have been investigated based on density functional theory calculations. The TiO2NT is constructed by rolling up a (101) sheet of anatase TiO2 around the [ 1-01 ] direction; the ground states of Cun/TiOzNT systems are determined by analyzing the average adsorption energies. Calculation results show that odd-even oscillations occur for the average adsorption energy, the Cu-O bond length, and the amount of transferred electrons, with the increase in Cu. cluster size; and the Cun/TiO2NTs with odd n's demonstrate stronger interaction between the Cu. cluster and the TiO2NT. Also, the impurity states introduced by the Cun cluster to the band gap of TiOzNT cause an obvious redshift of the optical absorption spectrum toward the visible light region, especially for the even n cases.展开更多
文摘A structure relaxation model based on the empirical electron theory of solids and molecules is developed to compute the diffusion active energies of C, N in γFe. First, adding a restriction, the lattice maintains rigidity when solute atom migrates to the saddle point. In this step, the hybridization classes of every atom do not change. Then, the restriction is loosed and the atoms are relaxed under the coulomb repulsive forces. It is supposed that the energy needed in the first step would be compensated partly by the second step. In this way, the diffusion active energies of C, N in γFe are computed. Compared with the experiment data, the relative errors are less than 5%, which are good results in the computation of activation energy of diffusion.
文摘IMA CNMNC认可和批准的角闪石矿物种成员数目已愈百个之多,而且还有上百个已命名的潜在矿物种尚待人们去发现和研究。这不但是挑战,更是发现新矿物的机遇。以新矿物“钾绿钙闪石”的发现与研究为例,解析“角闪石超族命名”的规则及其流程,提出了一种未测结构水情况下,有条件理论计算OH a pfu、结构水含量和矿物经验化学式的方法,供矿物学研究者参考。
基金Supported by the National Natural Science Foundation of China(No.61772031)the Special Energy Saving Foundation of Changsha,Hunan Province in 2017
文摘Granular computing is a very hot research field in recent years. In our previous work an algebraic quotient space model was proposed,where the quotient structure could not be deduced if the granulation was based on an equivalence relation. In this paper,definitions were given and formulas of the lower quotient congruence and upper quotient congruence were calculated to roughly represent the quotient structure. Then the accuracy and roughness were defined to measure the quotient structure in quantification. Finally,a numerical example was given to demonstrate that the rough representation and measuring methods are efficient and applicable. The work has greatly enriched the algebraic quotient space model and granular computing theory.
文摘Reflection data in CMP has influenced seriously in static calculations,especially in some highly weathered and structurally altered circumstances. Because of static correction in the existed problems and requests,the authors studied the angle dependent tomographic static correction,and discussed its basic theory, including the establishment of forward model,the calculation theory of tomography and tomographic static correction. The usage of theoretical models and practical information on the method has been validated. The results show that using these methods to calculate static correction in a complex area,the quality of static correction is greatly improved.
基金Funded by Natural Science Foundation of China (No. 10231010)KJ of Chongqing Educational Committee (No.KJ071105)and Chongqing Three Gorges University (No. SXXYYB07004).
文摘The sufficient and necessary conditions, the existence and uniqueness of a new class of central configuration in R^3, for the conjugate-nest consisting of two regular tetrahedrons, are proved. If the configuration is a central configuration, then all masses of outside layer are equivalent, and the masses of inside layer are also equivalent. At the same time p (the ratio of the sizes) and mass ratio τ=m^/m must be satisfied by some formulas. For any radius ratios ρ∈(0, 0.152996 918 2) or (0.715 223 148 7, 1.398 165 037), there is only one central configuration. Otherwise, for any given mass ratio τ, there may exist more than one central configuration.
基金This work was supported by the National Natural Science Foundation of China(No.92045303)the China Postdoctoral Science Foundation(No.2020M681444).The computational resources from Sinopec Geophysical Research Institute are acknowledged.
文摘Cr_(2)O_(3) has been recognized as a key oxide component in bifunctional catalysts to produce bridging intermediate,e.g.,methanol,from syngas.By combining density functional theory calculations and microkinetic modeling,we computationally studied the surface structures and catalytic activities of bare Cr_(2)O_(3)(001)and(012)surfaces,and two reduced(012)surfaces covered with dissociative hydrogens or oxygen vacancies.The reduction of(001)surface is much more difficult than that of(012)surface.The stepwise or the concerted reaction pathways were explored for the syngas to methanol conversion,and the hydrogenation of CO or CHO is identified as rate-determining step.Microkinetic modeling reveals that(001)surface is inactive for the reaction,and the rates of both reduced(012)surfaces(25−28 s^(-1))are about five times higher than bare(012)surface(4.3 s^(-1))at 673 K.These theoretical results highlight the importance of surface reducibility on the reaction and may provide some implications on the design of individual component in bifunctional catalysis.
文摘A more recent branch of natural computing is DNA computing. At the theoretical level, DNA computing is powerful. This is due to the fact that DNA structure and processing suggest a series of new data structures and operations, and to the fact of the massive parallelism. The insertion-deletion system (insdel system) is a DNA computing model based on two genetic operations: insertion and deletion which, working together, are very powerful, leading to characterizations of recursively enumerable lan- guages. When designing an insdel computer, it is natural to try to keep the underlying model as simple as possible. One idea is to use either only insertion operations or only deletion operations. By helping with a weak coding and a morphism, the family INS4^7DEL0^0 is equal to the family of recursively enumerable languages. It is an open problem proposed by Martin-Vide et al. on whether or not the parameters 4 and 7 appearing here can be replaced by smaller numbers. In this paper, our positive answer to this question is that INS2^4DEL0^0 can also play the same role as insertion and deletion. We suppose that the INS2^4DEL0^0 may be the least only-insertion insdel system in this situation. We will give some reasons supporting this conjecture in our paper.
基金The support from the National Natural Science Foundation of China(No.22273009)Chongqing University。
文摘The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy.Two sets of rotational spectra belonging to conformers TCC(with the backbone of C-C-O-C,C-O-C=O,and O-C(=O)-NCS being trans,cis,and cis arranged,respectively)and GCC(gauche,cis,and cis arrangement of the C-C-O-C,C-O-C=O,and O-C(=O)-NCS)have been measured and assigned.The measurements of13C,15N and34S mono-substituted species of the two conformers have also been performed.The comprehensive rotational spectroscopic investigations provide accurate values of rotational constants and14N quadrupole coupling constants,which lead to structural determinations of the two conformers of ethoxycarbonyl isothiocyanate.For conformer TCC,the values of Pcckeep constant upon isotopic substitution,indicating that the heavy atoms of TCC are effectively located in the ab plane.
基金This work was supported by the National Key R&D Program of China(No.2018YFA0208602)the National Natural Science Foundation of China(No.21825301 and No.22003016)+2 种基金Shanghai Sailing Program(No.20YF1410000)Shanghai Municipal Science and Technology Major Project(No.2018SHZDZX03)Shanghai Science and Technology Committee(No.17520750100).
文摘Symmetric covalent organic framework(COF)photocatalysts generally suffer from inefficient charge separation and short-lived photoexcited states.By performing density functional theory(DFT)and time-dependent density functional theory(TDDFT)calculations,we find that partial substitution with one or two substituents(N or NH_(2))in the linkage of the representative symmetric COF(N_(0)-COF)gives rise to the separation of charge carriers in the resulting COFs(i.e.,N_(1)-COF,N_(2)-COF,(NH_(2))1-N_(0)-COF,and(NH_(2))2-N_(0)-COF).Moreover,we also find that the energy levels of the highest occupied crystal orbital(HOCO)and the lowest unoccupied crystal orbital(LUCO)of the N_(0)-COF can shift away from or toward the vacuum level,depending on the electron-withdrawing or electron-donating characters of the substituent.Therefore,we propose that partial substitution with carefully chosen electron-withdrawing or electron-donating substituents in the linkages of symmetric COFs can lead to efficient charge separation as well as appropriate HOCO and LUCO positions of the generated COFs for specific photocatalytic reactions.The proposed rule can be utilized to further boost the photocatalytic performance of many symmetric COFs.
文摘In this paper, the structural parameters, and density of the states of TaB2 compound have been calculated, and investigated in hexagonal phase with P6/mmm space group. The calculations have been performed with ultra-soft pseudo-potential in the frame work of Density Functional Theory (DFT) by using the Quantum Espresso package. With respect to high quantity of bulk modulus, and low quantity of the volume it is being understood that this compound has a very hard structure. The figure of density of states shows that this compound is a kind of metal. The obtained results from this research have good accord with experimental results, and with the same researches.
基金the National High Technology Research and Development Program(863) of China (No.2007AA09Z322)the Independent Research Project of the State Key Laboratory of Ocean Engineering of Shanghai Jiaotong University(No.GKZD010049)
文摘This paper proposes a risk-identification-based hybrid method for estimating the system reliability of steel jacket structures under fire.The proposed method starts with risk identification;according to the results of hazard identification and Dow’s fire and explosion index(F&EI) methodology,the most dangerous hazard sources are determined.In term of each equipment layout in steel jacket structures,fire load is imposed and elasto-plastic analysis is performed.According to the deformed state of steel jacket structures,the weakest failure mode of steel jacket structures is identified.In order to know the effect on ultimate bearing capacity of the offshore structural system,a series of elasto-plastic analyses are performed in which single failure element contained in the weakest failure mode is removed from the whole offshore platform structural system.Finally,the failure function of the steel jacket structure is generated and the failure probability of the steel jacket structure system is estimated under fire by genetic algorithm via MATLAB program.
基金the National Natural Science Foundation of China(No.50378054)the National Basic Research Program (973) of China(No.2002CB412709)
文摘It is urgently needed to describe the structural collapse process under extreme conditions to survive people.For reinforced concrete structures it is still a difficulty to describe the failure of reinforced concrete members under complex internal force combination,such as under axial forces,bending moment,shear forces, and torsion working together.In this paper,based on the traditional Nielsen model,a new unified failure model on reinforcement evenly distributed concrete members with box section under combined forces is introduced.The advantages of the proposed new model are to consider the dowel actions of reinforcements and reasonably to consider of the shear carrying capacity of concrete,especially when compression stress of concrete is in a high value.Finally,the theoretical results of the new model are compared with a series of experimental results of box section members.The comparison has verified that the new model is more accurate and feasible for the design and calculation of box section members.
基金Foundation item: the National Basic Research Program (973) of China (No. 2011CB013505)
文摘Study on the non-destructive detection techniques and damage identification method is of great importance in protecting and rehabilitating the ancient architectural structure. In order to identify the location and the grade of structural damages, a multi-point microtremor measurement is performed on carved brick screen walls at Songjiang area in Shanghai, and the observed dynamic parameters (natural frequencies and natural modal) are obtained. On the other hand, the dynamic parameters of the original structure are calculated by finite-elementmethod (FEM). Normalizing tile observed and calculated parameters on unified physical quantity, the damages are located by the variation on vibration modal, and the grade of structural damages is quantitatively evaluated by stiffness losses based on the variation on vibration modal.
基金supported by the National Natural Science Foundation of China(Grant No.11104199)the Natural Science Foundation of Shanxi Province,China(Grant No.2012011021-3)
文摘The structural, electronic, and optical absorption properties of TiO2 nanotube (TiO2NT) with Cun clusters (n =1-4) adsorbed on its surface have been investigated based on density functional theory calculations. The TiO2NT is constructed by rolling up a (101) sheet of anatase TiO2 around the [ 1-01 ] direction; the ground states of Cun/TiOzNT systems are determined by analyzing the average adsorption energies. Calculation results show that odd-even oscillations occur for the average adsorption energy, the Cu-O bond length, and the amount of transferred electrons, with the increase in Cu. cluster size; and the Cun/TiO2NTs with odd n's demonstrate stronger interaction between the Cu. cluster and the TiO2NT. Also, the impurity states introduced by the Cun cluster to the band gap of TiOzNT cause an obvious redshift of the optical absorption spectrum toward the visible light region, especially for the even n cases.