A three-dimensional(3D)thermomechanical vibration model is developed for rotating pre-twisted functionally graded(FG)microbeams according to the refined shear deformation theory(RSDT)and the modified couple stress the...A three-dimensional(3D)thermomechanical vibration model is developed for rotating pre-twisted functionally graded(FG)microbeams according to the refined shear deformation theory(RSDT)and the modified couple stress theory(MCST).The material properties are assumed to follow a power-law distribution along the chordwise direction.The model introduces one axial stretching variable and four transverse deflection variables including two pure bending components and two pure shear ones.The complex modal analysis and assumed mode methods are used to solve the governing equations of motion under different boundary conditions(BCs).Several examples are presented to verify the effectiveness of the developed model.By coupling the slenderness ratio,gradient index,rotation speed,and size effect with the pre-twisted angle,the effects of these factors on the thermomechanical vibration of the microbeam with different BCs are investigated.It is found that with the increase in the pre-twisted angle,the critical slenderness ratio and gradient index corresponding to the thermal instability of the microbeam increase,while the critical material length scale parameter(MLSP)and rotation speed decrease.The sensitivity of the fundamental frequency to temperature increases with the increasing slenderness ratio and gradient index,and decreases with the other increasing parameters.Moreover,the size effect can suppress the dynamic stiffening effect and enhance the Coriolis effect.Finally,the mode transition is quantitatively demonstrated by a modal assurance criterion(MAC).展开更多
We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time- dependent density functional theory. The dipole responses are investigated each as a function of chain length...We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time- dependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases, the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction (blueshifts). In addition, the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics, different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing, optical spectroscopy, and so on.展开更多
By using first-principles simulations based on time-dependent density functional theory, the chemical reaction of an HCl molecule encapsulated in C60 induced by femtosecond laser pulses is observed. The H atom starts ...By using first-principles simulations based on time-dependent density functional theory, the chemical reaction of an HCl molecule encapsulated in C60 induced by femtosecond laser pulses is observed. The H atom starts to leave the Cl atom and is reflected by the C60 wall. The coherent nuclear dynamic behaviors of bond breakage and recombination of the HCl molecule occurring in both polarized parallel and perpendicular to the H-Cl bond axis are investigated. The radial oscillation is also found in the two polarization directions of the laser pulse. The relaxation time of the H-Cl bond lengths in transverse polarization is slow in comparison with that in longitudinal polarization. Those results are important for studying the dynamics of the chemical bond at an atomic level.展开更多
Time-dependent density functional theory(TDDFT) method is used to investigate the details of the excited state intramolecular proton transfer(ESIPT) process and the mechanism for temperature effect on the Enol*/K...Time-dependent density functional theory(TDDFT) method is used to investigate the details of the excited state intramolecular proton transfer(ESIPT) process and the mechanism for temperature effect on the Enol*/Keto*emission ratio for the Me2N-substited flavonoid(MNF) compound. The geometric structures of the S0 and S1 states are denoted as the Enol, Enol*, and Keto*. In addition, the absorption and fluorescence peaks are also calculated. It is noted that the calculated large Stokes shift is in good agreement with the experimental result. Furthermore, our results confirm that the ESIPT process happens upon photoexcitation, which is distinctly monitored by the formation and disappearance of the characteristic peaks of infrared(IR) spectra involved in the proton transfer and in the potential energy curves. Besides, the calculations of highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) reveal that the electronegativity change of proton acceptor due to the intramolecular charge redistribution in the S1 state induces the ESIPT. Moreover, the thermodynamic calculation for the MNF shows that the Enol*/Keto*emission ratio decreasing with temperature increasing arises from the barrier lowering of ESIPT.展开更多
Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential (IP) and electron affinity (EA) of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of ...Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential (IP) and electron affinity (EA) of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of carbazole, were studicd by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional (B3LYP). The absorption spectra of these compounds were also investigated by time-dependent density functional theory (TD-DFT) with 6-3 IG* basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-1inked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electronaccepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.展开更多
In most of real operational conditions only response data are measurable while the actual excitations are unknown, so modal parameter must be extracted only from responses. This paper gives a theoretical formulation f...In most of real operational conditions only response data are measurable while the actual excitations are unknown, so modal parameter must be extracted only from responses. This paper gives a theoretical formulation for the cross correlation functions and cross power spectra between the outputs under the assumption of white noise excitation. It widens the field of modal analysis under ambient excitation because many classical methods by impulse response functions or frequency response functions can be used easily for modal analysis under unknown excitation. The Polyreference Complex Exponential method and Eigensystem Realization Algorithm using cross correlation functions in time domain and Orthogonal Polynomial method using cross power spectra in frequency domain are applied to a steel frame to extract modal parameters under operational conditions. The modal properties of the steel frame from these three methods are compared with those from frequency response functions analysis. The results show that the modal analysis method using cross correlation functions or cross power spectra presented in this paper can extract modal parameters efficiently under unknown excitation.展开更多
The evolution of solitons in Bose-Einstein condensates (BECs) with time-dependent atomic scattering length in an expulsive parabolic potential is studied. Based on the extended hyperbolic function method, we success...The evolution of solitons in Bose-Einstein condensates (BECs) with time-dependent atomic scattering length in an expulsive parabolic potential is studied. Based on the extended hyperbolic function method, we successfully obtain the bright and dark soliton solutions. In addition, some new soliton solutions in this model are found. The results in this paper include some in the literature (Phys. Rev. Lett. 94(2005)050402 and Chin. Phys. Lett. 22(2005) 1855).展开更多
This paper presents a two-phase genetic algorithm (TPGA) based on the multi- parent genetic algorithm (MPGA). Through analysis we find MPGA will lead the population' s evol vement to diversity or convergence accor...This paper presents a two-phase genetic algorithm (TPGA) based on the multi- parent genetic algorithm (MPGA). Through analysis we find MPGA will lead the population' s evol vement to diversity or convergence according to the population size and the crossover size, so we make it run in different forms during the global and local optimization phases and then forms TPGA. The experiment results show that TPGA is very efficient for the optimization of low-dimension multi-modal functions, usually we can obtain all the global optimal solutions.展开更多
In this paper, a new algorithm for solving multi-modal function optimization problems-two-level subspace evolutionary algorithm is proposed. In the first level, the improved GT algorithm is used to do global recombina...In this paper, a new algorithm for solving multi-modal function optimization problems-two-level subspace evolutionary algorithm is proposed. In the first level, the improved GT algorithm is used to do global recombination search so that the whole population can be separated into several niches according to the position of solutions; then, in the second level, the niche evolutionary strategy is used for local search in the subspaces gotten in the first level till solutions of the problem are found. The new algorithm has been tested on some hard problems and some good results are obtained.展开更多
A novel immune genetic algorithm with the elitist selection and elitist crossover was proposed, which is called the immune genetic algorithm with the elitism (IGAE). In IGAE, the new methods for computing antibody sim...A novel immune genetic algorithm with the elitist selection and elitist crossover was proposed, which is called the immune genetic algorithm with the elitism (IGAE). In IGAE, the new methods for computing antibody similarity, expected reproduction probability, and clonal selection probability were given. IGAE has three features. The first is that the similarities of two antibodies in structure and quality are all defined in the form of percentage, which helps to describe the similarity of two antibodies more accurately and to reduce the computational burden effectively. The second is that with the elitist selection and elitist crossover strategy IGAE is able to find the globally optimal solution of a given problem. The third is that the formula of expected reproduction probability of antibody can be adjusted through a parameter β, which helps to balance the population diversity and the convergence speed of IGAE so that IGAE can find the globally optimal solution of a given problem more rapidly. Two different complex multi-modal functions were selected to test the validity of IGAE. The experimental results show that IGAE can find the globally maximum/minimum values of the two functions rapidly. The experimental results also confirm that IGAE is of better performance in convergence speed, solution variation behavior, and computational efficiency compared with the canonical genetic algorithm with the elitism and the immune genetic algorithm with the information entropy and elitism.展开更多
In this paper, the time-dependent invariant of the Dirac equation with time-dependent linear potential has been constructed in non-commutative phase space. The corresponding analytical solution of the Dirac equation i...In this paper, the time-dependent invariant of the Dirac equation with time-dependent linear potential has been constructed in non-commutative phase space. The corresponding analytical solution of the Dirac equation is presented by Lewis-Riesenfield invariant method.展开更多
Unraveling the intricate relationship between the structure and function of the human brain remains a central and unresolved question in neuroscience.Ethical considerations impose significant constraints on invasive t...Unraveling the intricate relationship between the structure and function of the human brain remains a central and unresolved question in neuroscience.Ethical considerations impose significant constraints on invasive techniques in human neuroscience research.Consequently,knowledge about human brain function often relies on animal models to provide valuable discoveries and insights.However,caution is warranted,as findings from animal studies may not always be directly translatable to humans,especially when investigating higher cognitive functions.展开更多
Alloy nanostructures supporting localized surface plasmon resonances has been widely used as efficient photocatalysts,but the microscopic mechanism of alloy compositions enhancing the catalytic efficiency is still unc...Alloy nanostructures supporting localized surface plasmon resonances has been widely used as efficient photocatalysts,but the microscopic mechanism of alloy compositions enhancing the catalytic efficiency is still unclear.By using time-dependent density functional theory(TDDFT),we analyze the real-time reaction processes of plasmon-mediated H_(2) splitting on linear Ag-Au alloy chains when exposed to femtosecond laser pulses.It is found that H_(2) splitting rate depends on the position and proportion of Au atoms in alloy chains,which indicates that specially designed Ag-Au alloy is more likely to induce the reaction than pure Ag chain.Especially,more electrons directly transfer from the alloy chain to the anti-bonding state of H_(2),thereby accelerating the H_(2) splitting reaction.These results establish a theoretical foundation for comprehending the microscopic mechanism of plasmon-induced chemical reaction on the alloy nanostructures.展开更多
基金the National Natural Science Foundation of China(Nos.11602204 and 12102373)the Fundamental Research Funds for the Central Universities of China(Nos.2682022ZTPY081 and 2682022CX056)the Natural Science Foundation of Sichuan Province of China(Nos.2023NSFSC0849,2023NSFSC1300,2022NSFSC1938,and 2022NSFSC2003)。
文摘A three-dimensional(3D)thermomechanical vibration model is developed for rotating pre-twisted functionally graded(FG)microbeams according to the refined shear deformation theory(RSDT)and the modified couple stress theory(MCST).The material properties are assumed to follow a power-law distribution along the chordwise direction.The model introduces one axial stretching variable and four transverse deflection variables including two pure bending components and two pure shear ones.The complex modal analysis and assumed mode methods are used to solve the governing equations of motion under different boundary conditions(BCs).Several examples are presented to verify the effectiveness of the developed model.By coupling the slenderness ratio,gradient index,rotation speed,and size effect with the pre-twisted angle,the effects of these factors on the thermomechanical vibration of the microbeam with different BCs are investigated.It is found that with the increase in the pre-twisted angle,the critical slenderness ratio and gradient index corresponding to the thermal instability of the microbeam increase,while the critical material length scale parameter(MLSP)and rotation speed decrease.The sensitivity of the fundamental frequency to temperature increases with the increasing slenderness ratio and gradient index,and decreases with the other increasing parameters.Moreover,the size effect can suppress the dynamic stiffening effect and enhance the Coriolis effect.Finally,the mode transition is quantitatively demonstrated by a modal assurance criterion(MAC).
基金Project supported by the National Natural Science Foundation of China (Grant Nos.11074176 and 10976019)the Research Fund for the Doctoral Program of Higher Education of China (Grant No.20100181110080)
文摘We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time- dependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases, the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction (blueshifts). In addition, the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics, different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing, optical spectroscopy, and so on.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 11074176 and 10976019) and the Doctoral Program of Higher Education of China (Grant No. 20100181110080).
文摘By using first-principles simulations based on time-dependent density functional theory, the chemical reaction of an HCl molecule encapsulated in C60 induced by femtosecond laser pulses is observed. The H atom starts to leave the Cl atom and is reflected by the C60 wall. The coherent nuclear dynamic behaviors of bond breakage and recombination of the HCl molecule occurring in both polarized parallel and perpendicular to the H-Cl bond axis are investigated. The radial oscillation is also found in the two polarization directions of the laser pulse. The relaxation time of the H-Cl bond lengths in transverse polarization is slow in comparison with that in longitudinal polarization. Those results are important for studying the dynamics of the chemical bond at an atomic level.
基金Project supported by the National Basic Research Program of China(Grant No.2013CB922204)the National Natural Science Foundation of China(Grant Nos.11574115 and 11704146)the Natural Science Foundation of Jilin Province,China(Grant No.20150101063JC)
文摘Time-dependent density functional theory(TDDFT) method is used to investigate the details of the excited state intramolecular proton transfer(ESIPT) process and the mechanism for temperature effect on the Enol*/Keto*emission ratio for the Me2N-substited flavonoid(MNF) compound. The geometric structures of the S0 and S1 states are denoted as the Enol, Enol*, and Keto*. In addition, the absorption and fluorescence peaks are also calculated. It is noted that the calculated large Stokes shift is in good agreement with the experimental result. Furthermore, our results confirm that the ESIPT process happens upon photoexcitation, which is distinctly monitored by the formation and disappearance of the characteristic peaks of infrared(IR) spectra involved in the proton transfer and in the potential energy curves. Besides, the calculations of highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) reveal that the electronegativity change of proton acceptor due to the intramolecular charge redistribution in the S1 state induces the ESIPT. Moreover, the thermodynamic calculation for the MNF shows that the Enol*/Keto*emission ratio decreasing with temperature increasing arises from the barrier lowering of ESIPT.
基金The project was supported by the Scientific Research Fund of Hunan Provincial Education Department (No. 05A002)the Prominent Mid-youth Science and Technology Foundation of Hunan Province (No. 04JJ1010)
文摘Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential (IP) and electron affinity (EA) of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of carbazole, were studicd by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional (B3LYP). The absorption spectra of these compounds were also investigated by time-dependent density functional theory (TD-DFT) with 6-3 IG* basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-1inked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electronaccepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.
基金Item of the 9-th F ive Plan of the Aeronautical Industrial Corporation
文摘In most of real operational conditions only response data are measurable while the actual excitations are unknown, so modal parameter must be extracted only from responses. This paper gives a theoretical formulation for the cross correlation functions and cross power spectra between the outputs under the assumption of white noise excitation. It widens the field of modal analysis under ambient excitation because many classical methods by impulse response functions or frequency response functions can be used easily for modal analysis under unknown excitation. The Polyreference Complex Exponential method and Eigensystem Realization Algorithm using cross correlation functions in time domain and Orthogonal Polynomial method using cross power spectra in frequency domain are applied to a steel frame to extract modal parameters under operational conditions. The modal properties of the steel frame from these three methods are compared with those from frequency response functions analysis. The results show that the modal analysis method using cross correlation functions or cross power spectra presented in this paper can extract modal parameters efficiently under unknown excitation.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 1057508 and 10302018), the Natural Science Foundation of Zhejiang Province, China (Grant No Y605056).
文摘The evolution of solitons in Bose-Einstein condensates (BECs) with time-dependent atomic scattering length in an expulsive parabolic potential is studied. Based on the extended hyperbolic function method, we successfully obtain the bright and dark soliton solutions. In addition, some new soliton solutions in this model are found. The results in this paper include some in the literature (Phys. Rev. Lett. 94(2005)050402 and Chin. Phys. Lett. 22(2005) 1855).
基金Supported by the National Natural Science Foundation of China (70071042,60073043,60133010)
文摘This paper presents a two-phase genetic algorithm (TPGA) based on the multi- parent genetic algorithm (MPGA). Through analysis we find MPGA will lead the population' s evol vement to diversity or convergence according to the population size and the crossover size, so we make it run in different forms during the global and local optimization phases and then forms TPGA. The experiment results show that TPGA is very efficient for the optimization of low-dimension multi-modal functions, usually we can obtain all the global optimal solutions.
基金Supported by the National Natural Science Foundation of China (70071042,60073043,60133010)
文摘In this paper, a new algorithm for solving multi-modal function optimization problems-two-level subspace evolutionary algorithm is proposed. In the first level, the improved GT algorithm is used to do global recombination search so that the whole population can be separated into several niches according to the position of solutions; then, in the second level, the niche evolutionary strategy is used for local search in the subspaces gotten in the first level till solutions of the problem are found. The new algorithm has been tested on some hard problems and some good results are obtained.
基金Project(50275150) supported by the National Natural Science Foundation of ChinaProjects(20040533035, 20070533131) supported by the National Research Foundation for the Doctoral Program of Higher Education of China
文摘A novel immune genetic algorithm with the elitist selection and elitist crossover was proposed, which is called the immune genetic algorithm with the elitism (IGAE). In IGAE, the new methods for computing antibody similarity, expected reproduction probability, and clonal selection probability were given. IGAE has three features. The first is that the similarities of two antibodies in structure and quality are all defined in the form of percentage, which helps to describe the similarity of two antibodies more accurately and to reduce the computational burden effectively. The second is that with the elitist selection and elitist crossover strategy IGAE is able to find the globally optimal solution of a given problem. The third is that the formula of expected reproduction probability of antibody can be adjusted through a parameter β, which helps to balance the population diversity and the convergence speed of IGAE so that IGAE can find the globally optimal solution of a given problem more rapidly. Two different complex multi-modal functions were selected to test the validity of IGAE. The experimental results show that IGAE can find the globally maximum/minimum values of the two functions rapidly. The experimental results also confirm that IGAE is of better performance in convergence speed, solution variation behavior, and computational efficiency compared with the canonical genetic algorithm with the elitism and the immune genetic algorithm with the information entropy and elitism.
文摘In this paper, the time-dependent invariant of the Dirac equation with time-dependent linear potential has been constructed in non-commutative phase space. The corresponding analytical solution of the Dirac equation is presented by Lewis-Riesenfield invariant method.
基金This work was partially supported by STI2030-Major Projects(grant no.2021ZD0200203)the Natural Science Foundation of China(grant no.82072099).
文摘Unraveling the intricate relationship between the structure and function of the human brain remains a central and unresolved question in neuroscience.Ethical considerations impose significant constraints on invasive techniques in human neuroscience research.Consequently,knowledge about human brain function often relies on animal models to provide valuable discoveries and insights.However,caution is warranted,as findings from animal studies may not always be directly translatable to humans,especially when investigating higher cognitive functions.
基金Project supported by the National Key Research and Development Program of China(Grant Nos.2020YFA0211300 and 2021YFA1201500)the National Natural Science Foundation of China(Grant Nos.U22A6005,92150110,12074237,and 12304426)+2 种基金the Natural Science Foundation of Shaanxi Province,China(Grant No.2024JC-JCQN-07)the Fundamental Science Foundation of Shaanxi Province,China(Grant No.22JSZ010)the Fundamental Research Funds for Central Universities(Grant Nos.GK202201012 and GK202308001).
文摘Alloy nanostructures supporting localized surface plasmon resonances has been widely used as efficient photocatalysts,but the microscopic mechanism of alloy compositions enhancing the catalytic efficiency is still unclear.By using time-dependent density functional theory(TDDFT),we analyze the real-time reaction processes of plasmon-mediated H_(2) splitting on linear Ag-Au alloy chains when exposed to femtosecond laser pulses.It is found that H_(2) splitting rate depends on the position and proportion of Au atoms in alloy chains,which indicates that specially designed Ag-Au alloy is more likely to induce the reaction than pure Ag chain.Especially,more electrons directly transfer from the alloy chain to the anti-bonding state of H_(2),thereby accelerating the H_(2) splitting reaction.These results establish a theoretical foundation for comprehending the microscopic mechanism of plasmon-induced chemical reaction on the alloy nanostructures.