In this paper,we construct a power type functional which is the approximation functional of the Singular Trudinger-Moser functional.Moreover,we obtain the concentration level of the functional and show it converges to...In this paper,we construct a power type functional which is the approximation functional of the Singular Trudinger-Moser functional.Moreover,we obtain the concentration level of the functional and show it converges to the concentration level of singular Trudinger-Moser functional on the unit ball.展开更多
Backscattered fields from one-dimensional time-varying Gerstners sea surface are calculated utilising the secondorder small slope approximation. It is well known that spectral properties of the backscattered echoes re...Backscattered fields from one-dimensional time-varying Gerstners sea surface are calculated utilising the secondorder small slope approximation. It is well known that spectral properties of the backscattered echoes relate to the velocity of the small elementary scatterers on sea surface profiles. Therefore, modeling Doppler spectra from the ocean requires an accurate description of the sea surface motion. The profile of nonlinear Gerstners sea surface shows verticalskewness of sea waves, it is sharper at the crest and flatter at the trough than linear waves, and its maximum slope position is closer to the crest than to the trough. Furthermore, the horizontal component of the small elementary scatterers orbit velocity on the sea surface, which yields noticeable influence on Doppler spectra, can be obtained conveniently by Gerstners sea surface model. In this study the characteristics of Doppler spectra of backscattered fields from time-varying Gerstners sea surface are investigated and the dependences of the Doppler frequency and the Doppler bandwidth on the parameters, such as the wind speed, the radar frequency, the incident angle, etc. are discussed. It is shown that the Doppler bandwidth of microwave scattered fields from Gerstners sea surface is considerably broadened. For the case of high frequency backscattered fields, the values of the higher-order spectrum peaks are larger than those obtained by linear sea surface.展开更多
The standard distorted wave Born approximation （DWBA） method has been extended to second-order Born amplitude in order to describe the multiple interactions between the projectile and the atomic target. Second-order...The standard distorted wave Born approximation （DWBA） method has been extended to second-order Born amplitude in order to describe the multiple interactions between the projectile and the atomic target. Second-order DWBA calculations have been preformed to investigate the triple differential cross sections （TDCS） of coplanar doubly symmetric （e, 2e） collisions for the alkali target potassium at excess energies of 6 eV-60 eV. Compared with the previous first-order DWBA calculations, the present theoretical model improves the degree of agreement with experiments, especially for the backward scattering angle region of TDCS. This indicates that the present second-order Born term is capable of giving a reasonable correction to the DWBA model in studying coplanar symmetric （e, 2e） problems in low and intermediate energy ranges.展开更多
We apply the second-order Born-Oppenheimer （BO） approximation to investigate the dynamics of the Rabi model, which describes the interaction between a two-level system and a single bosonic mode beyond the rotating w...We apply the second-order Born-Oppenheimer （BO） approximation to investigate the dynamics of the Rabi model, which describes the interaction between a two-level system and a single bosonic mode beyond the rotating wave approxi- mation. By comparing with the numerical results, we find that our approach works well when the frequency of the two-level system is much smaller than that of the bosonic mode.展开更多
This paper has two sections which deals with a second order stochastic neutral partial differential equation with state dependent delay. In the first section the existence and uniqueness of mild solution is obtained b...This paper has two sections which deals with a second order stochastic neutral partial differential equation with state dependent delay. In the first section the existence and uniqueness of mild solution is obtained by use of measure of non-compactness. In the second section the conditions for approximate controllability are investigated for the distributed second order neutral stochastic differential system with respect to the approximate controllability of the corresponding linear system in a Hilbert space. Our method is an extension of co-author N. Sukavanam’s novel approach in [22]. Thereby, we remove the need to assume the invertibility of a controllability operator used by authors in [5], which fails to exist in infinite dimensional spaces if the associated semigroup is compact. Our approach also removes the need to check the invertibility of the controllability Gramian operator and associated limit condition used by the authors in [20], which are practically difficult to verify and apply. An example is provided to illustrate the presented theory.展开更多
In this paper,we study the trigonometric approximation problems of functions which belong to the Lipαclass,the Lip(ξ(t))class,and the W(L_(M)^(*);ξ(t))class in Orlicz spaces by using the tools Hölder inequalit...In this paper,we study the trigonometric approximation problems of functions which belong to the Lipαclass,the Lip(ξ(t))class,and the W(L_(M)^(*);ξ(t))class in Orlicz spaces by using the tools Hölder inequality in Orlicz spaces,the second mean value theorem for integrals,and(E,q)(C,α,β)means etc.At the same time,we give the corresponding degree of approximation.展开更多
Vanadium dioxide VO_(2) is a strongly correlated material that undergoes a metal-to-insulator transition around 340 K.In order to describe the electron correlation effects in VO_(2), the DFT+U method is commonly emplo...Vanadium dioxide VO_(2) is a strongly correlated material that undergoes a metal-to-insulator transition around 340 K.In order to describe the electron correlation effects in VO_(2), the DFT+U method is commonly employed in calculations.However, the choice of the Hubbard U parameter has been a subject of debate and its value has been reported over a wide range. In this paper, taking focus on the phase transition behavior of VO_(2), the Hubbard U parameter for vanadium oxide is determined by using the quasi-harmonic approximation(QHA). First-principles calculations demonstrate that the phase transition temperature can be modulated by varying the U values. The phase transition temperature can be well reproduced by the calculations using the Perdew–Burke–Ernzerhof functional combined with the U parameter of 1.5eV. Additionally,the calculated band structure, insulating or metallic properties, and phonon dispersion with this U value are in line with experimental observations. By employing the QHA to determine the Hubbard U parameter, this study provides valuable insights into the phase transition behavior of VO_(2). The findings highlight the importance of electron correlation effects in accurately describing the properties of this material. The agreement between the calculated results and experimental observations further validates the chosen U value and supports the use of the DFT+U method in studying VO_(2).展开更多
Covert communication technology makes wireless communication more secure,but it also provides more opportunities for illegal users to transmit harmful information.In order to detect the illegal covert communication of...Covert communication technology makes wireless communication more secure,but it also provides more opportunities for illegal users to transmit harmful information.In order to detect the illegal covert communication of the lawbreakers in real time for subsequent processing,this paper proposes a Gamma approximation-based detection method for multi-antenna covert communication systems.Specifically,the Gamma approximation property is used to calculate the miss detection rate and false alarm rate of the monitor firstly.Then the optimization problem to minimize the sum of the missed detection rate and the false alarm rate is proposed.The optimal detection threshold and the minimum error detection probability are solved according to the properties of the Lambert W function.Finally,simulation results are given to demonstrate the effectiveness of the proposed method.展开更多
Although the genetic algorithm (GA) has very powerful robustness and fitness, it needs a large size of population and a large number of iterations to reach the optimum result. Especially when GA is used in complex str...Although the genetic algorithm (GA) has very powerful robustness and fitness, it needs a large size of population and a large number of iterations to reach the optimum result. Especially when GA is used in complex structural optimization problems, if the structural reanalysis technique is not adopted, the more the number of finite element analysis (FEA) is, the more the consuming time is. In the conventional structural optimization the number of FEA can be reduced by the structural reanalysis technique based on the approximation techniques and sensitivity analysis. With these techniques, this paper provides a new approximation model-segment approximation model, adopted for the GA application. This segment approximation model can decrease the number of FEA and increase the convergence rate of GA. So it can apparently decrease the computation time of GA. Two examples demonstrate the availability of the new segment approximation model.展开更多
In this paper, supose Γ be a boundary of a Jordan domain D and Γ satisfied Альпер condition, the order that rational type interpolating operators at Fejer's points of f(z)∈C(Γ) converge to f(z) in the se...In this paper, supose Γ be a boundary of a Jordan domain D and Γ satisfied Альпер condition, the order that rational type interpolating operators at Fejer's points of f(z)∈C(Γ) converge to f(z) in the sense of uniformly convergence is obtained.展开更多
To increase the efficiency of the multidisciplinary optimization of aircraft, an aerodynamic approximation model is improved. Based on the study of aerodynamic approximation model constructed by the scaling correction...To increase the efficiency of the multidisciplinary optimization of aircraft, an aerodynamic approximation model is improved. Based on the study of aerodynamic approximation model constructed by the scaling correction model, case-based reasoning technique is introduced to improve the approximation model for optimization. The aircraft case model is constructed by utilizing the plane parameters related to aerodynamic characteristics as attributes of cases, and the formula of case retrieving is improved. Finally, the aerodynamic approximation model for optimization is improved by reusing the correction factors of the most similar aircraft to the current one. The multidisciplinary optimization of a civil aircraft concept is carried out with the improved aerodynamic approximation model. The results demonstrate that the precision and the efficiency of the optimization can be improved by utilizing the improved aerodynamic approximation model with ease-based reasoning technique.展开更多
Based on the conception of perturbation, an approach to the interval Bezier surfaces approximating ra- tional surfaces is presented using the energy minimization method. The method places more restrictions on the pert...Based on the conception of perturbation, an approach to the interval Bezier surfaces approximating ra- tional surfaces is presented using the energy minimization method. The method places more restrictions on the perturbation surfaces than the original surfaces. The applications of the approach are also presented. Experimen- tal result is combined with the subdivision method to obtain a piecewise interval polynomial approximation for a rational surface.展开更多
In this paper, we investigate the degree of approximation by Baskakov_Durrmeyer operator for functions which derivatives have only discontinuity points of the first kind on [0,∞) with exponential growth.
The problem of best approximating, a given square complex matrix in the Frobenius norm by normal matrices under a given spectral restriction is considered. The ne cessary and sufficient condition for the solvability ...The problem of best approximating, a given square complex matrix in the Frobenius norm by normal matrices under a given spectral restriction is considered. The ne cessary and sufficient condition for the solvability of the problem is given. A numerical algorithm for solving the problem is provided and a numerical example is presented.展开更多
The performance analysis of the generalized Carlson iterating process,which can realize the rational approximation of fractional operator with arbitrary order,is presented in this paper.The reasons why the generalized...The performance analysis of the generalized Carlson iterating process,which can realize the rational approximation of fractional operator with arbitrary order,is presented in this paper.The reasons why the generalized Carlson iterating function possesses more excellent properties such as self-similarity and exponential symmetry are also explained.K-index,P-index,O-index,and complexity index are introduced to contribute to performance analysis.Considering nine different operational orders and choosing an appropriate rational initial impedance for a certain operational order,these rational approximation impedance functions calculated by the iterating function meet computational rationality,positive reality,and operational validity.Then they are capable of having the operational performance of fractional operators and being physical realization.The approximation performance of the impedance function to the ideal fractional operator and the circuit network complexity are also exhibited.展开更多
Boundary inner and outer operators are introduced, and union, intersection, complement operators of approximations are redefined. The approximation operators have a good property of maintaining union, intersection, co...Boundary inner and outer operators are introduced, and union, intersection, complement operators of approximations are redefined. The approximation operators have a good property of maintaining union, intersection, complement operators, so the rough set theory has been enriched from the operator-oriented and set-oriented views. Approximate power set spaces are defined, and it is proved that the approximation operators are epimorphisms from power set space to approximate power set spaces. Some basic properties of approximate power set space are got by epimorphisms in contrast to power set space.展开更多
In this article, the authors consider the nonlinear elliptic systems under the natural growth condition. They use a new method introduced by Duzaar and Grotowski, for proving partial regularity for weak solutions, bas...In this article, the authors consider the nonlinear elliptic systems under the natural growth condition. They use a new method introduced by Duzaar and Grotowski, for proving partial regularity for weak solutions, based on a generalization of the technique of harmonic approximation. And directly establish the optimal Holder exponent for the derivative of a weak solution.展开更多
The normal graded approximation and variable precision approximation are defined in approximate space. The relationship between graded approximation and variable precision approximation is studied, and an important fo...The normal graded approximation and variable precision approximation are defined in approximate space. The relationship between graded approximation and variable precision approximation is studied, and an important formula of conversion between them is achieved The product approximation of grade and precision is defined and its basic properties are studied.展开更多
The crystal structure of L-glutamine is stabilized by a three-dimensional network of intermolecular hydrogen bonds.We utilize plane-wave density functional theory lattice-dynamics calculations within the generalized-g...The crystal structure of L-glutamine is stabilized by a three-dimensional network of intermolecular hydrogen bonds.We utilize plane-wave density functional theory lattice-dynamics calculations within the generalized-gradient approximation（GGA）, Perdew–Burke–Ernzerhof（PBE）, PBE for solids（PBEsol）, PBE with Wu–Cohen exchange（WC）, and dispersion-corrected PBE, to investigate the effect of these intermolecular contacts on the absorption spectra of glutamine in the terahertz frequency range. Among these calculations, the solid-state simulated results obtained using the WC method exhibit a good agreement with the measured absorption spectra, and the absorption features are assigned with the help of WC. This indicates that the vibrational modes of glutamine were related to the combination of intramolecular and intermolecular motions, the intramolecular modes were dominated by rocking or torsion involving functional groups; the intermolecular modes mainly result from the translational motions of individual molecules, and the rocking of the hydrogenbonded functional groups.展开更多
In the present paper, we deal with the complex Szasz-Durrmeyer operators and study Voronovskaja type results with quantitative estimates for these operators attached to analytic functions of exponential growth on comp...In the present paper, we deal with the complex Szasz-Durrmeyer operators and study Voronovskaja type results with quantitative estimates for these operators attached to analytic functions of exponential growth on compact disks. Also, the exact order of approximation is found.展开更多
文摘In this paper,we construct a power type functional which is the approximation functional of the Singular Trudinger-Moser functional.Moreover,we obtain the concentration level of the functional and show it converges to the concentration level of singular Trudinger-Moser functional on the unit ball.
基金Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 40906088)the National Natural Science Foundation of China (Grant No. 60971067)Specialised Research Fund for the Doctoral Program of Higher Education (Grant No. 200804231021)
文摘Backscattered fields from one-dimensional time-varying Gerstners sea surface are calculated utilising the secondorder small slope approximation. It is well known that spectral properties of the backscattered echoes relate to the velocity of the small elementary scatterers on sea surface profiles. Therefore, modeling Doppler spectra from the ocean requires an accurate description of the sea surface motion. The profile of nonlinear Gerstners sea surface shows verticalskewness of sea waves, it is sharper at the crest and flatter at the trough than linear waves, and its maximum slope position is closer to the crest than to the trough. Furthermore, the horizontal component of the small elementary scatterers orbit velocity on the sea surface, which yields noticeable influence on Doppler spectra, can be obtained conveniently by Gerstners sea surface model. In this study the characteristics of Doppler spectra of backscattered fields from time-varying Gerstners sea surface are investigated and the dependences of the Doppler frequency and the Doppler bandwidth on the parameters, such as the wind speed, the radar frequency, the incident angle, etc. are discussed. It is shown that the Doppler bandwidth of microwave scattered fields from Gerstners sea surface is considerably broadened. For the case of high frequency backscattered fields, the values of the higher-order spectrum peaks are larger than those obtained by linear sea surface.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11174066)
文摘The standard distorted wave Born approximation （DWBA） method has been extended to second-order Born amplitude in order to describe the multiple interactions between the projectile and the atomic target. Second-order DWBA calculations have been preformed to investigate the triple differential cross sections （TDCS） of coplanar doubly symmetric （e, 2e） collisions for the alkali target potassium at excess energies of 6 eV-60 eV. Compared with the previous first-order DWBA calculations, the present theoretical model improves the degree of agreement with experiments, especially for the backward scattering angle region of TDCS. This indicates that the present second-order Born term is capable of giving a reasonable correction to the DWBA model in studying coplanar symmetric （e, 2e） problems in low and intermediate energy ranges.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.10975181 and 11175247)the National Basic Research Program of China(Grant No.2012CB922104)
文摘We apply the second-order Born-Oppenheimer （BO） approximation to investigate the dynamics of the Rabi model, which describes the interaction between a two-level system and a single bosonic mode beyond the rotating wave approxi- mation. By comparing with the numerical results, we find that our approach works well when the frequency of the two-level system is much smaller than that of the bosonic mode.
基金supported by Ministry of Human Resource and Development(MHR-02-23-200-429/304)
文摘This paper has two sections which deals with a second order stochastic neutral partial differential equation with state dependent delay. In the first section the existence and uniqueness of mild solution is obtained by use of measure of non-compactness. In the second section the conditions for approximate controllability are investigated for the distributed second order neutral stochastic differential system with respect to the approximate controllability of the corresponding linear system in a Hilbert space. Our method is an extension of co-author N. Sukavanam’s novel approach in [22]. Thereby, we remove the need to assume the invertibility of a controllability operator used by authors in [5], which fails to exist in infinite dimensional spaces if the associated semigroup is compact. Our approach also removes the need to check the invertibility of the controllability Gramian operator and associated limit condition used by the authors in [20], which are practically difficult to verify and apply. An example is provided to illustrate the presented theory.
基金Supported by the National Natural Science Foundation of China(Grant No.11761055)The Fundamental Research Funds for the Inner Mongolia Normal University(Grant No.2023JBZD007)+1 种基金The First-Class Disciplines Project,Inner Mongolia Autonomous Region(Grant No.YLXKZX-NSD-001)Program for Innovative Research Team in Universities of Inner Mongolia Autonomous Region(Grant No.NMGIRT2414).
文摘In this paper,we study the trigonometric approximation problems of functions which belong to the Lipαclass,the Lip(ξ(t))class,and the W(L_(M)^(*);ξ(t))class in Orlicz spaces by using the tools Hölder inequality in Orlicz spaces,the second mean value theorem for integrals,and(E,q)(C,α,β)means etc.At the same time,we give the corresponding degree of approximation.
基金supported by the National Natural Science Foundation of China (Grant Nos.21933006 and 21773124)the Fundamental Research Funds for the Central Universities Nankai University (Grant Nos.010-63233001,63221346,63213042,and ZB22000103)+1 种基金the support from the China Postdoctoral Science Foundation (Grant No.2021M691674)the Hefei National Laboratory for Physical Sciences at the Microscale (Grant No.KF2020105)。
文摘Vanadium dioxide VO_(2) is a strongly correlated material that undergoes a metal-to-insulator transition around 340 K.In order to describe the electron correlation effects in VO_(2), the DFT+U method is commonly employed in calculations.However, the choice of the Hubbard U parameter has been a subject of debate and its value has been reported over a wide range. In this paper, taking focus on the phase transition behavior of VO_(2), the Hubbard U parameter for vanadium oxide is determined by using the quasi-harmonic approximation(QHA). First-principles calculations demonstrate that the phase transition temperature can be modulated by varying the U values. The phase transition temperature can be well reproduced by the calculations using the Perdew–Burke–Ernzerhof functional combined with the U parameter of 1.5eV. Additionally,the calculated band structure, insulating or metallic properties, and phonon dispersion with this U value are in line with experimental observations. By employing the QHA to determine the Hubbard U parameter, this study provides valuable insights into the phase transition behavior of VO_(2). The findings highlight the importance of electron correlation effects in accurately describing the properties of this material. The agreement between the calculated results and experimental observations further validates the chosen U value and supports the use of the DFT+U method in studying VO_(2).
基金supported by the National Natural Science Foundation of China(NSFC)(Grant No.62101441)Young Talent fund of University Association for Science and Technology in Shaanxi,China(Grant No.20210111)+4 种基金National Key Research and Development Program of China(Grant No.2021YFC2203503)the Fundamental Research Funds for the Central Universities(Grant No.QTZX23065)the Key Research and Development Program of Shaanxi in Industrial Domain(Grant No.2021GY-103)the National Key Laboratory Foundation 2022-JCJQ-LB-006(Grant No.6142411222203)the graduate innovation fund of Xi’an University of Posts and Electrical University(Grand No.CXJJZL2023002)。
文摘Covert communication technology makes wireless communication more secure,but it also provides more opportunities for illegal users to transmit harmful information.In order to detect the illegal covert communication of the lawbreakers in real time for subsequent processing,this paper proposes a Gamma approximation-based detection method for multi-antenna covert communication systems.Specifically,the Gamma approximation property is used to calculate the miss detection rate and false alarm rate of the monitor firstly.Then the optimization problem to minimize the sum of the missed detection rate and the false alarm rate is proposed.The optimal detection threshold and the minimum error detection probability are solved according to the properties of the Lambert W function.Finally,simulation results are given to demonstrate the effectiveness of the proposed method.
文摘Although the genetic algorithm (GA) has very powerful robustness and fitness, it needs a large size of population and a large number of iterations to reach the optimum result. Especially when GA is used in complex structural optimization problems, if the structural reanalysis technique is not adopted, the more the number of finite element analysis (FEA) is, the more the consuming time is. In the conventional structural optimization the number of FEA can be reduced by the structural reanalysis technique based on the approximation techniques and sensitivity analysis. With these techniques, this paper provides a new approximation model-segment approximation model, adopted for the GA application. This segment approximation model can decrease the number of FEA and increase the convergence rate of GA. So it can apparently decrease the computation time of GA. Two examples demonstrate the availability of the new segment approximation model.
文摘In this paper, supose Γ be a boundary of a Jordan domain D and Γ satisfied Альпер condition, the order that rational type interpolating operators at Fejer's points of f(z)∈C(Γ) converge to f(z) in the sense of uniformly convergence is obtained.
文摘To increase the efficiency of the multidisciplinary optimization of aircraft, an aerodynamic approximation model is improved. Based on the study of aerodynamic approximation model constructed by the scaling correction model, case-based reasoning technique is introduced to improve the approximation model for optimization. The aircraft case model is constructed by utilizing the plane parameters related to aerodynamic characteristics as attributes of cases, and the formula of case retrieving is improved. Finally, the aerodynamic approximation model for optimization is improved by reusing the correction factors of the most similar aircraft to the current one. The multidisciplinary optimization of a civil aircraft concept is carried out with the improved aerodynamic approximation model. The results demonstrate that the precision and the efficiency of the optimization can be improved by utilizing the improved aerodynamic approximation model with ease-based reasoning technique.
基金Supported by the Foundation of Inner Mongolia University of Technology(X200829)~~
文摘Based on the conception of perturbation, an approach to the interval Bezier surfaces approximating ra- tional surfaces is presented using the energy minimization method. The method places more restrictions on the perturbation surfaces than the original surfaces. The applications of the approach are also presented. Experimen- tal result is combined with the subdivision method to obtain a piecewise interval polynomial approximation for a rational surface.
文摘In this paper, we investigate the degree of approximation by Baskakov_Durrmeyer operator for functions which derivatives have only discontinuity points of the first kind on [0,∞) with exponential growth.
文摘The problem of best approximating, a given square complex matrix in the Frobenius norm by normal matrices under a given spectral restriction is considered. The ne cessary and sufficient condition for the solvability of the problem is given. A numerical algorithm for solving the problem is provided and a numerical example is presented.
文摘The performance analysis of the generalized Carlson iterating process,which can realize the rational approximation of fractional operator with arbitrary order,is presented in this paper.The reasons why the generalized Carlson iterating function possesses more excellent properties such as self-similarity and exponential symmetry are also explained.K-index,P-index,O-index,and complexity index are introduced to contribute to performance analysis.Considering nine different operational orders and choosing an appropriate rational initial impedance for a certain operational order,these rational approximation impedance functions calculated by the iterating function meet computational rationality,positive reality,and operational validity.Then they are capable of having the operational performance of fractional operators and being physical realization.The approximation performance of the impedance function to the ideal fractional operator and the circuit network complexity are also exhibited.
基金Supported by the National Natural Science Foundation of China (No.69803007)
文摘Boundary inner and outer operators are introduced, and union, intersection, complement operators of approximations are redefined. The approximation operators have a good property of maintaining union, intersection, complement operators, so the rough set theory has been enriched from the operator-oriented and set-oriented views. Approximate power set spaces are defined, and it is proved that the approximation operators are epimorphisms from power set space to approximate power set spaces. Some basic properties of approximate power set space are got by epimorphisms in contrast to power set space.
基金Supported by NSF of China(10531020)the Program of 985 Innovation Engieering on Information in Xiamen University(2004-2007).
文摘In this article, the authors consider the nonlinear elliptic systems under the natural growth condition. They use a new method introduced by Duzaar and Grotowski, for proving partial regularity for weak solutions, based on a generalization of the technique of harmonic approximation. And directly establish the optimal Holder exponent for the derivative of a weak solution.
基金Supported by the National Natural Science Foundation of China (No. 69803007)
文摘The normal graded approximation and variable precision approximation are defined in approximate space. The relationship between graded approximation and variable precision approximation is studied, and an important formula of conversion between them is achieved The product approximation of grade and precision is defined and its basic properties are studied.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61302007 and 60977065)the Fundamental Research Funds for the Central Universities of China(Grant No.FRF-SD-12-016A)the Engineering Research Center of Industrial Spectrum Imaging of Beijing,China
文摘The crystal structure of L-glutamine is stabilized by a three-dimensional network of intermolecular hydrogen bonds.We utilize plane-wave density functional theory lattice-dynamics calculations within the generalized-gradient approximation（GGA）, Perdew–Burke–Ernzerhof（PBE）, PBE for solids（PBEsol）, PBE with Wu–Cohen exchange（WC）, and dispersion-corrected PBE, to investigate the effect of these intermolecular contacts on the absorption spectra of glutamine in the terahertz frequency range. Among these calculations, the solid-state simulated results obtained using the WC method exhibit a good agreement with the measured absorption spectra, and the absorption features are assigned with the help of WC. This indicates that the vibrational modes of glutamine were related to the combination of intramolecular and intermolecular motions, the intramolecular modes were dominated by rocking or torsion involving functional groups; the intermolecular modes mainly result from the translational motions of individual molecules, and the rocking of the hydrogenbonded functional groups.
文摘In the present paper, we deal with the complex Szasz-Durrmeyer operators and study Voronovskaja type results with quantitative estimates for these operators attached to analytic functions of exponential growth on compact disks. Also, the exact order of approximation is found.
