Weighted total least squares(WTLS)have been regarded as the standard tool for the errors-in-variables(EIV)model in which all the elements in the observation vector and the coefficient matrix are contaminated with rand...Weighted total least squares(WTLS)have been regarded as the standard tool for the errors-in-variables(EIV)model in which all the elements in the observation vector and the coefficient matrix are contaminated with random errors.However,in many geodetic applications,some elements are error-free and some random observations appear repeatedly in different positions in the augmented coefficient matrix.It is called the linear structured EIV(LSEIV)model.Two kinds of methods are proposed for the LSEIV model from functional and stochastic modifications.On the one hand,the functional part of the LSEIV model is modified into the errors-in-observations(EIO)model.On the other hand,the stochastic model is modified by applying the Moore-Penrose inverse of the cofactor matrix.The algorithms are derived through the Lagrange multipliers method and linear approximation.The estimation principles and iterative formula of the parameters are proven to be consistent.The first-order approximate variance-covariance matrix(VCM)of the parameters is also derived.A numerical example is given to compare the performances of our proposed three algorithms with the STLS approach.Afterwards,the least squares(LS),total least squares(TLS)and linear structured weighted total least squares(LSWTLS)solutions are compared and the accuracy evaluation formula is proven to be feasible and effective.Finally,the LSWTLS is applied to the field of deformation analysis,which yields a better result than the traditional LS and TLS estimations.展开更多
The interaction between soil and marine structures like submarine pipeline/pipe pile/suction caisson is a complicated geotechnical mechanism process.In this study,the interface is discretized into multiple mesoscopic ...The interaction between soil and marine structures like submarine pipeline/pipe pile/suction caisson is a complicated geotechnical mechanism process.In this study,the interface is discretized into multiple mesoscopic contact elements that are damaged randomly throughout the shearing process due to the natural heterogeneity.The evolution equation of damage variable is developed based on the Weibull function,which is able to cover a rather wide range of distribution shapes by only two parameters,making it applicable for varying scenarios.Accordingly,a statistical damage model is established by incorporating Mohr–Coulomb strength criterion,in which the interfacial residual strength is considered whereby the strain softening behavior can be described.A concept of“semi-softening”characteristic point on shear stress–displacement curve is proposed for effectively modeling the evolution of strain softening.Finally,a series of ring shear tests of the interfaces between fine sea sand and smooth/rough steel surfaces are conducted.The predicted results using the proposed model are compared with experimental data of this study as well as some results from existing literature,indicating that the model has a good performance in modeling the progressive failure and strain softening behavior for various types of soil–structure interfaces.展开更多
A multifractal model is developed to connect the Lagrangian multifractal dimensions with their Eulerian counterparts. We propose that the characteristic time scale of a Lagrangian quantity should be the Lagrangian tim...A multifractal model is developed to connect the Lagrangian multifractal dimensions with their Eulerian counterparts. We propose that the characteristic time scale of a Lagrangian quantity should be the Lagrangian time scale, and it should not be the Eulerian time scale which was widely used in previous studies on Lagrangian statistics. Using the present model, we can obtain the scaling exponents of Lagrangian velocity structure functions from the existing data or models of scaling exponents of Eulerian velocity structure functions. This model is validated by comparing its prediction with the results of experiments, direct numerical simulations, and the previous theoretical models. The comparison shows that the proposed model can better predict the scaling exponents of Lagrangian velocity structure functions, especially for orders larger than 6.展开更多
Closure models started from Chou's work have been developed for more than 70 years, aiming at providing analytical tools to describe turbulent flows in the spectral space. In this study, a preliminary attempt is pres...Closure models started from Chou's work have been developed for more than 70 years, aiming at providing analytical tools to describe turbulent flows in the spectral space. In this study, a preliminary attempt is presented to introduce a closure model in the physical space, using the velocity structure functions as key parameters. The present closure model appears to qualitatively reproduce the asymptotic scaling behav- iors at small and large scales, despite some inappropriate behaviors such as oscillations. Therefore, further improvements of the present model are expected to provide appropriate descriptions of turbulent flows in the physical space.展开更多
Based on a simple nonrelativistic constituent quark model, the nucleon structure function F<SUB>2</SUB> in the resonance region is estimated by taking the contributions from low-lying nucleon resonances in...Based on a simple nonrelativistic constituent quark model, the nucleon structure function F<SUB>2</SUB> in the resonance region is estimated by taking the contributions from low-lying nucleon resonances into account. Calculated results are employed to study quark-hardon duality in the nucleon electron scattering process by comparing them to the scaling behavior from the data in deep inelastic scattering region.展开更多
Background:Assessing functional diversity to identify its spatial patterns and drivers is an important step towards understanding the adaptive capacity of ecosystems to environmental change. However, until now, these ...Background:Assessing functional diversity to identify its spatial patterns and drivers is an important step towards understanding the adaptive capacity of ecosystems to environmental change. However, until now, these mechanisms were poorly understood in the temperate forests of northeastern China, which prevented the development of new management methods aimed at increasing functional trait diversity and thus ecological resilience.Methods:In this study, we mapped functional diversity distributions using a Kriging Interpolation Method. A specific random forest model approach was adopted to test the importance ranking of 18 variables in explaining the spatial variation of functional diversity. Three piecewise structural equation models (pSEMs) with forest types as random effects were constructed for testing the direct effects of climate, and the indirect effects of stand structure on functional diversity across the large study region. Specific causal relationships in each forest type were also examined using 15 linear structural equation models.Results:Although environmental filtering by climate is important, stand structure explains most of the functional variation of the forest ecosystems in northeastern China. Our study thus only partially supports the stressdominance hypothesis. Several abundant species determine most of the functional diversity, which supports the mass ratio hypothesis.Conclusions:Our results suggest that forest management aimed at increasing structural complexity can contribute to increased functional diversity, especially regarding the mixing of coniferous and broad-leaved tree species.展开更多
Nanohairs, which can be found on the epidermis of Tokay gecko's toes, contribute to the adhesion by means of van der Waals force, capillary force, etc. This structure has inspired many researchers to fabricate the at...Nanohairs, which can be found on the epidermis of Tokay gecko's toes, contribute to the adhesion by means of van der Waals force, capillary force, etc. This structure has inspired many researchers to fabricate the attachable nano-scale structures. However, the efficiency of artificial nano-scale structures is not reliable sufficiently. Moreover, the mechanical parameters related to the nano-hair attachment are not yet revealed qualitatively. The mechanical parameters which have influence on the ability of adhesive nano-hairs were investigated through numerical simulation in which only van der Waals force was considered. For the numerical analysis, finite element method was utilized and van der Waals force, assumed as 12-6 Lennard-Jones potential, was implemented as the body force term in the finite element formulation.展开更多
1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide(1) and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxid...1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide(1) and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide(2) were synthesized, and characterized by spectroscopic techniques; 1H-NMR and infrared(IR) spectroscopy. Crystals of 1 and 2 were grown by slow evaporation of methanol and ethyl acetate, respectively and their crystal structures were investigated by single-crystal X-ray diffraction analysis. Geometric properties were calculated by the B3 LYP method of density functional theory(DFT) at the 6-31G+(d) basis set to compare with the experimental data. Simulated properties were found in strong agreement with the experimental ones. Intermolecular forces have also been modeled in order to investigate the strength of packing and strong hydrogen bonding was observed in both compounds 1 and 2. Electronic properties such as Ionization Potential(IP), Electron Affinities(EA) and coefficients of the highest occupied molecular orbital(HOMO) and the lowest unoccupied molecular orbital(LUMO) of com- pounds 1 and 2 were simulated for the first time.展开更多
Non-stationary time series could be divided into piecewise stationary stochastic signal. However, the number and locations of breakpoints, as well as the approximation function of the respective segment signal are unk...Non-stationary time series could be divided into piecewise stationary stochastic signal. However, the number and locations of breakpoints, as well as the approximation function of the respective segment signal are unknown. To solve this problem, a novel on-line structural breaks estimation algorithm based on piecewise autoregressive processes is proposed. In order to find the "best" combination of the number, lengths, and orders of the piecewise autoregressive (AR) processes, the Akaikes Information Criterion (AIC) and Yule-Walker equations are applied to estimate an AR model fit to the data. Numerical results demonstrate that the proposed estimation algorithm is suitable for different data series. Furthermore, the algorithm is used in a clinical study of electroencephalogram (EEG) with satisfactory results, and the ability to deal with real-time data is the most outstanding characteristic of on-line structural breaks estimation algorithm proposed.展开更多
We discuss the nucleon spin structure function g<SUB>1</SUB> and the difference between the proton and neutron targets , based on quark model calculation. Quark-hadron duality for the nucleon spin structur...We discuss the nucleon spin structure function g<SUB>1</SUB> and the difference between the proton and neutron targets , based on quark model calculation. Quark-hadron duality for the nucleon spin structure function is also analyzed. Effects of the Δ(1232) and Roper P<SUB>11</SUB>(1440) resonances on the spin structure function and on the difference are mentioned. The results of different models for the Roper resonance are also addressed.展开更多
In this work, we choose Nb3Al/Nb3Sn as a new test case for flat/steep band model of superconductivity. Based on the density functional theory in the generalized gradient approximation, the electronic structure of Nb3A...In this work, we choose Nb3Al/Nb3Sn as a new test case for flat/steep band model of superconductivity. Based on the density functional theory in the generalized gradient approximation, the electronic structure of Nb3Al/ Nb3Sn has been studied. The obtained results agree well with those of the earlier studies and show clearly fiat bands around the Fermi level. The steep bands as characterized in this work locate around the M point in the first Brillouin zone. The obtained results reveal that Nb3Al/Nb3Sn fits more to the "Flat/steep" band model than to the van-Hove singularity scenario. The fiat/steep band condition for superconductivity implies a different thermodynamic behavior of superconductors other than that predicted from the conventional BCS theory. This observation sets up an indicator for selecting a suitable superconductor when its large-scale industrial use is needed, for example, in superconducting maglev system or ITER project.展开更多
Sodium 3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanide C7H5N2NaO5 (I) has been isolated as the only product of the reaction of nitrosation of methylphloroglucinol. The structure of the titled compound has bee...Sodium 3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanide C7H5N2NaO5 (I) has been isolated as the only product of the reaction of nitrosation of methylphloroglucinol. The structure of the titled compound has been determined from single crystal X-ray diffraction data. The hydrated C7H5N2NaO52.5H2O crystallizes in the monoclinic space group C2/c, with a(?) 16.408(3);b(?) 12.446(3);c(?) 13.716(3);(o) 126.34(3). The planar organic anion exists in a triketo-dihydroxyimino form with the C–O and C–N distances from 1.220(2) to 1.271(2)?? and from 1.292(2) to 1.293?? respectively. In the IR spectrum of I, the sharp absorption band occurred at 1681 cm-1 due to C=O stretching indicating the strong H-interactions. The correlations of theoretical (DFT-B3LYP/aug-cc-pVDZ) and experimental UV-vis absorption spectra in neutral and alkaline ethanolic solutions showed the existence of hydroxyimino-nitroso tautomerism while ionization of I.展开更多
Despite dedicated effort for many decades,statistical description of highly technologically important wall turbulence remains a great challenge.Current models are unfortunately incomplete,or empirical,or qualitative.A...Despite dedicated effort for many decades,statistical description of highly technologically important wall turbulence remains a great challenge.Current models are unfortunately incomplete,or empirical,or qualitative.After a review of the existing theories of wall turbulence,we present a new framework,called the structure ensemble dynamics (SED),which aims at integrating the turbulence dynamics into a quantitative description of the mean flow.The SED theory naturally evolves from a statistical physics understanding of non-equilibrium open systems,such as fluid turbulence, for which mean quantities are intimately coupled with the fluctuation dynamics.Starting from the ensemble-averaged Navier-Stokes(EANS) equations,the theory postulates the existence of a finite number of statistical states yielding a multi-layer picture for wall turbulence.Then,it uses order functions(ratios of terms in the mean momentum as well as energy equations) to characterize the states and transitions between states.Application of the SED analysis to an incompressible channel flow and a compressible turbulent boundary layer shows that the order functions successfully reveal the multi-layer structure for wall-bounded turbulence, which arises as a quantitative extension of the traditional view in terms of sub-layer,buffer layer,log layer and wake. Furthermore,an idea of using a set of hyperbolic functions for modeling transitions between layers is proposed for a quantitative model of order functions across the entire flow domain.We conclude that the SED provides a theoretical framework for expressing the yet-unknown effects of fluctuation structures on the mean quantities,and offers new methods to analyze experimental and simulation data.Combined with asymptotic analysis,it also offers a way to evaluate convergence of simulations.The SED approach successfully describes the dynamics at both momentum and energy levels, in contrast with all prevalent approaches describing the mean velocity profile only.Moreover,the SED theoretical framework is general,independent of the flow system to study, while the actual functional form of the order functions may vary from flow to flow.We assert that as the knowledge of order functions is accumulated and as more flows are analyzed, new principles(such as hierarchy,symmetry,group invariance,etc.) governing the role of turbulent structures in the mean flow properties will be clarified and a viable theory of turbulence might emerge.展开更多
This research paper defines the theoretical foundations and computational implementation of a non-conventional modeling and simulation methodology,inspired by the needs of problem solving for biological,agricultural,a...This research paper defines the theoretical foundations and computational implementation of a non-conventional modeling and simulation methodology,inspired by the needs of problem solving for biological,agricultural,aquacultural and environmental systems.The challenging practical problem is to develop a framework for automatic generation of causally right and balance-based,unified models that can also be applied for the effective coupling amongst the various(sophisticated field-specific,sensor data processing-based,upper level optimization-driven,etc.)models.The scientific problem addressed in this innovation is to develop Programmable Process Structures(PPS)by combining functional basis of systems theory,structural approach of net theory and computational principles of agent based modeling.PPS offers a novel framework for the automatic generation of easily extensible and connectible,unified models for the underlying complex systems.PPS models can be generated from one state and one transition meta-prototypes and from the transition oriented description of process structure.The models consist of unified state and transition elements.The local program containing prototype elements,derived also from the meta-prototypes,are responsible for the case-specific calculations.The integrity and consistency of PPS architecture are based on the meta-prototypes,prepared to distinguish between the conservation-laws-based measures and the signals.The simulation is based on data flows amongst the state and transition elements,as well as on the unification based data transfer between these elements and their calculating prototypes.This architecture and its AI language-based(Prolog)implementation support the integration of various field-and task-specific models,conveniently.The better understanding is helped by a simple example.The capabilities of the recently consolidated general methodology are discussed on the basis of some preliminary applications,focusing on the recently studied agricultural and aquacultural cases.展开更多
Structural health monitoring is important to ensuring the health and safety of dams.An inverse analysis method based on a novel hybrid fireworks algorithm (FWA) and the radial basis function (RBF) model is proposed to...Structural health monitoring is important to ensuring the health and safety of dams.An inverse analysis method based on a novel hybrid fireworks algorithm (FWA) and the radial basis function (RBF) model is proposed to diagnose the health condition of concrete dams.The damage of concrete dams is diagnosed by identifying the elastic modulus of materials using the displacement changes at different reservoir water levels.FWA is a global optimization intelligent algorithm.The proposed hybrid algorithm combines the FWA with the pattern search algorithm, which has a high capability for local optimization.Examples of benchmark functions and pseudo-experiment examples of concrete dams illustrate that the hybrid FWA improves the convergence speed and robustness of the original algorithm.To address the time consumption problem, an RBF-based surrogate model was established to replace part of the finite element method in inverse analysis.Numerical examples of concrete dams illustrate that the use of an RBF-based surrogate model significantly reduces the computation time of inverse analysis with little influence on identification accuracy.The presented hybrid FWA combined with the RBF network can quickly and accurately determine the elastic modulus of materials, and then determine the health status of the concrete dam.展开更多
Soil-rock mixture (SRM) is a unique type of geomaterial characterized by a heterogeneous composition and a complicated structure. It is intractable for the continuum-based soil and rock mechanics theories to accurat...Soil-rock mixture (SRM) is a unique type of geomaterial characterized by a heterogeneous composition and a complicated structure. It is intractable for the continuum-based soil and rock mechanics theories to accurately characterize and predict the SRM's mechanical properties. This study reports a novel numerical method incorporating microfocus computed tomography and PFC3D codes to probe the deformation and failure processes of SRM. The three-dimensional (3D) PFC models that represent the SRM's complex structures were built. By simulating the entire failure process in PFC3D, the SRM's strength, elastic modulus and crack growth were obtained. The influence of rock ratios on the SRM's strength, deformation and failure processes, as well as its internal mesoscale mechanism, were analyzed. By comparing simulation results with experimental data, it was verified that the 3D PFC models were in good agreement with SRM's real structure and the SRM's compression process, deformation and failure patterns; its intrinsic mesomechanism can be effectively analyzed based on such 3D PFC models.展开更多
基金the financial support of the National Natural Science Foundation of China(Grant No.42074016,42104025,42274057and 41704007)Hunan Provincial Natural Science Foundation of China(Grant No.2021JJ30244)Scientific Research Fund of Hunan Provincial Education Department(Grant No.22B0496)。
文摘Weighted total least squares(WTLS)have been regarded as the standard tool for the errors-in-variables(EIV)model in which all the elements in the observation vector and the coefficient matrix are contaminated with random errors.However,in many geodetic applications,some elements are error-free and some random observations appear repeatedly in different positions in the augmented coefficient matrix.It is called the linear structured EIV(LSEIV)model.Two kinds of methods are proposed for the LSEIV model from functional and stochastic modifications.On the one hand,the functional part of the LSEIV model is modified into the errors-in-observations(EIO)model.On the other hand,the stochastic model is modified by applying the Moore-Penrose inverse of the cofactor matrix.The algorithms are derived through the Lagrange multipliers method and linear approximation.The estimation principles and iterative formula of the parameters are proven to be consistent.The first-order approximate variance-covariance matrix(VCM)of the parameters is also derived.A numerical example is given to compare the performances of our proposed three algorithms with the STLS approach.Afterwards,the least squares(LS),total least squares(TLS)and linear structured weighted total least squares(LSWTLS)solutions are compared and the accuracy evaluation formula is proven to be feasible and effective.Finally,the LSWTLS is applied to the field of deformation analysis,which yields a better result than the traditional LS and TLS estimations.
基金financially supported by the China Postdoctoral Science Foundation(Grant No.2023M732997)the National Natural Science Foundation of China(Grant Nos.51890912,52008268)Key Laboratory of Ministry of Education for Geomechanics and Embankment Engineering,Hohai University(Grant No.2023007)。
文摘The interaction between soil and marine structures like submarine pipeline/pipe pile/suction caisson is a complicated geotechnical mechanism process.In this study,the interface is discretized into multiple mesoscopic contact elements that are damaged randomly throughout the shearing process due to the natural heterogeneity.The evolution equation of damage variable is developed based on the Weibull function,which is able to cover a rather wide range of distribution shapes by only two parameters,making it applicable for varying scenarios.Accordingly,a statistical damage model is established by incorporating Mohr–Coulomb strength criterion,in which the interfacial residual strength is considered whereby the strain softening behavior can be described.A concept of“semi-softening”characteristic point on shear stress–displacement curve is proposed for effectively modeling the evolution of strain softening.Finally,a series of ring shear tests of the interfaces between fine sea sand and smooth/rough steel surfaces are conducted.The predicted results using the proposed model are compared with experimental data of this study as well as some results from existing literature,indicating that the model has a good performance in modeling the progressive failure and strain softening behavior for various types of soil–structure interfaces.
基金supported by the National Natural Science Foundation of China(11072247,11021262,and 11232011)National Natural Science Associate Foundation of China(NSAF)(U1230126)973 program of China(2013CB834100)
文摘A multifractal model is developed to connect the Lagrangian multifractal dimensions with their Eulerian counterparts. We propose that the characteristic time scale of a Lagrangian quantity should be the Lagrangian time scale, and it should not be the Eulerian time scale which was widely used in previous studies on Lagrangian statistics. Using the present model, we can obtain the scaling exponents of Lagrangian velocity structure functions from the existing data or models of scaling exponents of Eulerian velocity structure functions. This model is validated by comparing its prediction with the results of experiments, direct numerical simulations, and the previous theoretical models. The comparison shows that the proposed model can better predict the scaling exponents of Lagrangian velocity structure functions, especially for orders larger than 6.
基金supported by the National Natural Science Foundation of China(Nos.11572025,11202013,and 51420105008)
文摘Closure models started from Chou's work have been developed for more than 70 years, aiming at providing analytical tools to describe turbulent flows in the spectral space. In this study, a preliminary attempt is presented to introduce a closure model in the physical space, using the velocity structure functions as key parameters. The present closure model appears to qualitatively reproduce the asymptotic scaling behav- iors at small and large scales, despite some inappropriate behaviors such as oscillations. Therefore, further improvements of the present model are expected to provide appropriate descriptions of turbulent flows in the physical space.
文摘Based on a simple nonrelativistic constituent quark model, the nucleon structure function F<SUB>2</SUB> in the resonance region is estimated by taking the contributions from low-lying nucleon resonances into account. Calculated results are employed to study quark-hardon duality in the nucleon electron scattering process by comparing them to the scaling behavior from the data in deep inelastic scattering region.
基金supported by the Program of National Natural Science Foundation of China (No. 31971650)the Key Project of National Key Research and Development Plan (No. 2017YFC0504104)Beijing Forestry University Outstanding Young Talent Cultivation Project(No. 2019JQ03001)
文摘Background:Assessing functional diversity to identify its spatial patterns and drivers is an important step towards understanding the adaptive capacity of ecosystems to environmental change. However, until now, these mechanisms were poorly understood in the temperate forests of northeastern China, which prevented the development of new management methods aimed at increasing functional trait diversity and thus ecological resilience.Methods:In this study, we mapped functional diversity distributions using a Kriging Interpolation Method. A specific random forest model approach was adopted to test the importance ranking of 18 variables in explaining the spatial variation of functional diversity. Three piecewise structural equation models (pSEMs) with forest types as random effects were constructed for testing the direct effects of climate, and the indirect effects of stand structure on functional diversity across the large study region. Specific causal relationships in each forest type were also examined using 15 linear structural equation models.Results:Although environmental filtering by climate is important, stand structure explains most of the functional variation of the forest ecosystems in northeastern China. Our study thus only partially supports the stressdominance hypothesis. Several abundant species determine most of the functional diversity, which supports the mass ratio hypothesis.Conclusions:Our results suggest that forest management aimed at increasing structural complexity can contribute to increased functional diversity, especially regarding the mixing of coniferous and broad-leaved tree species.
文摘Nanohairs, which can be found on the epidermis of Tokay gecko's toes, contribute to the adhesion by means of van der Waals force, capillary force, etc. This structure has inspired many researchers to fabricate the attachable nano-scale structures. However, the efficiency of artificial nano-scale structures is not reliable sufficiently. Moreover, the mechanical parameters related to the nano-hair attachment are not yet revealed qualitatively. The mechanical parameters which have influence on the ability of adhesive nano-hairs were investigated through numerical simulation in which only van der Waals force was considered. For the numerical analysis, finite element method was utilized and van der Waals force, assumed as 12-6 Lennard-Jones potential, was implemented as the body force term in the finite element formulation.
基金funded by the Saudi Basic Industries Corporation(SABIC) and the Deanship of Scientific Research(DSR),King Abdulaziz University,Jeddah,under grant no.(MS/15/396/1434)
文摘1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide(1) and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide(2) were synthesized, and characterized by spectroscopic techniques; 1H-NMR and infrared(IR) spectroscopy. Crystals of 1 and 2 were grown by slow evaporation of methanol and ethyl acetate, respectively and their crystal structures were investigated by single-crystal X-ray diffraction analysis. Geometric properties were calculated by the B3 LYP method of density functional theory(DFT) at the 6-31G+(d) basis set to compare with the experimental data. Simulated properties were found in strong agreement with the experimental ones. Intermolecular forces have also been modeled in order to investigate the strength of packing and strong hydrogen bonding was observed in both compounds 1 and 2. Electronic properties such as Ionization Potential(IP), Electron Affinities(EA) and coefficients of the highest occupied molecular orbital(HOMO) and the lowest unoccupied molecular orbital(LUMO) of com- pounds 1 and 2 were simulated for the first time.
基金supported by Fund of National Science & Technology monumental projects under Grants No. 2012ZX03005012, 2011ZX03005-004-03, 2009ZX03003-007
文摘Non-stationary time series could be divided into piecewise stationary stochastic signal. However, the number and locations of breakpoints, as well as the approximation function of the respective segment signal are unknown. To solve this problem, a novel on-line structural breaks estimation algorithm based on piecewise autoregressive processes is proposed. In order to find the "best" combination of the number, lengths, and orders of the piecewise autoregressive (AR) processes, the Akaikes Information Criterion (AIC) and Yule-Walker equations are applied to estimate an AR model fit to the data. Numerical results demonstrate that the proposed estimation algorithm is suitable for different data series. Furthermore, the algorithm is used in a clinical study of electroencephalogram (EEG) with satisfactory results, and the ability to deal with real-time data is the most outstanding characteristic of on-line structural breaks estimation algorithm proposed.
文摘We discuss the nucleon spin structure function g<SUB>1</SUB> and the difference between the proton and neutron targets , based on quark model calculation. Quark-hadron duality for the nucleon spin structure function is also analyzed. Effects of the Δ(1232) and Roper P<SUB>11</SUB>(1440) resonances on the spin structure function and on the difference are mentioned. The results of different models for the Roper resonance are also addressed.
基金financially supported by the Science Foundation for International Cooperation of Sichuan Province (2014HH0016)the Fundamental Research Funds for the Central Universities (SWJTU2014: A0920502051113-10000)National Magnetic Confinement Fusion Science Program (2011GB112001)
文摘In this work, we choose Nb3Al/Nb3Sn as a new test case for flat/steep band model of superconductivity. Based on the density functional theory in the generalized gradient approximation, the electronic structure of Nb3Al/ Nb3Sn has been studied. The obtained results agree well with those of the earlier studies and show clearly fiat bands around the Fermi level. The steep bands as characterized in this work locate around the M point in the first Brillouin zone. The obtained results reveal that Nb3Al/Nb3Sn fits more to the "Flat/steep" band model than to the van-Hove singularity scenario. The fiat/steep band condition for superconductivity implies a different thermodynamic behavior of superconductors other than that predicted from the conventional BCS theory. This observation sets up an indicator for selecting a suitable superconductor when its large-scale industrial use is needed, for example, in superconducting maglev system or ITER project.
文摘Sodium 3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanide C7H5N2NaO5 (I) has been isolated as the only product of the reaction of nitrosation of methylphloroglucinol. The structure of the titled compound has been determined from single crystal X-ray diffraction data. The hydrated C7H5N2NaO52.5H2O crystallizes in the monoclinic space group C2/c, with a(?) 16.408(3);b(?) 12.446(3);c(?) 13.716(3);(o) 126.34(3). The planar organic anion exists in a triketo-dihydroxyimino form with the C–O and C–N distances from 1.220(2) to 1.271(2)?? and from 1.292(2) to 1.293?? respectively. In the IR spectrum of I, the sharp absorption band occurred at 1681 cm-1 due to C=O stretching indicating the strong H-interactions. The correlations of theoretical (DFT-B3LYP/aug-cc-pVDZ) and experimental UV-vis absorption spectra in neutral and alkaline ethanolic solutions showed the existence of hydroxyimino-nitroso tautomerism while ionization of I.
基金supported by the National Natural Science Foundation of China(90716008)the National Basic Research Program of China(2009CB724100).
文摘Despite dedicated effort for many decades,statistical description of highly technologically important wall turbulence remains a great challenge.Current models are unfortunately incomplete,or empirical,or qualitative.After a review of the existing theories of wall turbulence,we present a new framework,called the structure ensemble dynamics (SED),which aims at integrating the turbulence dynamics into a quantitative description of the mean flow.The SED theory naturally evolves from a statistical physics understanding of non-equilibrium open systems,such as fluid turbulence, for which mean quantities are intimately coupled with the fluctuation dynamics.Starting from the ensemble-averaged Navier-Stokes(EANS) equations,the theory postulates the existence of a finite number of statistical states yielding a multi-layer picture for wall turbulence.Then,it uses order functions(ratios of terms in the mean momentum as well as energy equations) to characterize the states and transitions between states.Application of the SED analysis to an incompressible channel flow and a compressible turbulent boundary layer shows that the order functions successfully reveal the multi-layer structure for wall-bounded turbulence, which arises as a quantitative extension of the traditional view in terms of sub-layer,buffer layer,log layer and wake. Furthermore,an idea of using a set of hyperbolic functions for modeling transitions between layers is proposed for a quantitative model of order functions across the entire flow domain.We conclude that the SED provides a theoretical framework for expressing the yet-unknown effects of fluctuation structures on the mean quantities,and offers new methods to analyze experimental and simulation data.Combined with asymptotic analysis,it also offers a way to evaluate convergence of simulations.The SED approach successfully describes the dynamics at both momentum and energy levels, in contrast with all prevalent approaches describing the mean velocity profile only.Moreover,the SED theoretical framework is general,independent of the flow system to study, while the actual functional form of the order functions may vary from flow to flow.We assert that as the knowledge of order functions is accumulated and as more flows are analyzed, new principles(such as hierarchy,symmetry,group invariance,etc.) governing the role of turbulent structures in the mean flow properties will be clarified and a viable theory of turbulence might emerge.
文摘This research paper defines the theoretical foundations and computational implementation of a non-conventional modeling and simulation methodology,inspired by the needs of problem solving for biological,agricultural,aquacultural and environmental systems.The challenging practical problem is to develop a framework for automatic generation of causally right and balance-based,unified models that can also be applied for the effective coupling amongst the various(sophisticated field-specific,sensor data processing-based,upper level optimization-driven,etc.)models.The scientific problem addressed in this innovation is to develop Programmable Process Structures(PPS)by combining functional basis of systems theory,structural approach of net theory and computational principles of agent based modeling.PPS offers a novel framework for the automatic generation of easily extensible and connectible,unified models for the underlying complex systems.PPS models can be generated from one state and one transition meta-prototypes and from the transition oriented description of process structure.The models consist of unified state and transition elements.The local program containing prototype elements,derived also from the meta-prototypes,are responsible for the case-specific calculations.The integrity and consistency of PPS architecture are based on the meta-prototypes,prepared to distinguish between the conservation-laws-based measures and the signals.The simulation is based on data flows amongst the state and transition elements,as well as on the unification based data transfer between these elements and their calculating prototypes.This architecture and its AI language-based(Prolog)implementation support the integration of various field-and task-specific models,conveniently.The better understanding is helped by a simple example.The capabilities of the recently consolidated general methodology are discussed on the basis of some preliminary applications,focusing on the recently studied agricultural and aquacultural cases.
基金supported by the National Key Research and Development Program of China(Grants No.2016YFC0401600 and 2017YFC0404906)the National Natural Science Foundation of China(Grants No.51769033 and 51779035)the Fundamental Research Funds for the Central Universities(Grants No.DUT17ZD205 and DUT19LK14)
文摘Structural health monitoring is important to ensuring the health and safety of dams.An inverse analysis method based on a novel hybrid fireworks algorithm (FWA) and the radial basis function (RBF) model is proposed to diagnose the health condition of concrete dams.The damage of concrete dams is diagnosed by identifying the elastic modulus of materials using the displacement changes at different reservoir water levels.FWA is a global optimization intelligent algorithm.The proposed hybrid algorithm combines the FWA with the pattern search algorithm, which has a high capability for local optimization.Examples of benchmark functions and pseudo-experiment examples of concrete dams illustrate that the hybrid FWA improves the convergence speed and robustness of the original algorithm.To address the time consumption problem, an RBF-based surrogate model was established to replace part of the finite element method in inverse analysis.Numerical examples of concrete dams illustrate that the use of an RBF-based surrogate model significantly reduces the computation time of inverse analysis with little influence on identification accuracy.The presented hybrid FWA combined with the RBF network can quickly and accurately determine the elastic modulus of materials, and then determine the health status of the concrete dam.
基金Acknowledgements The authors gratefully acknowledge the financial support from the State Key Research Development Program of China (Grant No. 2016YFC0600705), the National Natural Science Foundation of China (Grant Nos. 51674251, 51727807, 51374213), the National Natural Science Foundation for Distinguished Young Scholars of China (Grant No. 51125017), the Fund for Creative Research and Development Group Program of Jiangsu Province (Grant No. 2014-27), and the Priority Academic Program Development of Jiangsu Higher Education Institutions (Grant No. PAPD2014), and an open project sponsored by the State Key Labo- ratory for Geomechanics and Deep Underground Engineering (Grant SKLGDUE K1318) for their financial support.
文摘Soil-rock mixture (SRM) is a unique type of geomaterial characterized by a heterogeneous composition and a complicated structure. It is intractable for the continuum-based soil and rock mechanics theories to accurately characterize and predict the SRM's mechanical properties. This study reports a novel numerical method incorporating microfocus computed tomography and PFC3D codes to probe the deformation and failure processes of SRM. The three-dimensional (3D) PFC models that represent the SRM's complex structures were built. By simulating the entire failure process in PFC3D, the SRM's strength, elastic modulus and crack growth were obtained. The influence of rock ratios on the SRM's strength, deformation and failure processes, as well as its internal mesoscale mechanism, were analyzed. By comparing simulation results with experimental data, it was verified that the 3D PFC models were in good agreement with SRM's real structure and the SRM's compression process, deformation and failure patterns; its intrinsic mesomechanism can be effectively analyzed based on such 3D PFC models.