The photophysics of 3-dimethylamino-2-methyl-propenal （DMAMP） after excitation to the S2 （ππ^＊） electronic state was studied using the resonance Raman spectroscopy and complete active space self-consistent fiel...The photophysics of 3-dimethylamino-2-methyl-propenal （DMAMP） after excitation to the S2 （ππ^＊） electronic state was studied using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The transition barriers of the ground state tautomerization reactions between DMAMP and its three isomers were determined at B3LYP/6-311＋＋G（d,p） level of theory. The vibrational spectra were assigned. The A- band resonance Raman spectra were obtained in acetonitrile with excitation wavelengths in resonance with the first intense absorption band to probe the structural dynamics of DMAMP. The B3LYP-TD computation was carried out to determine the relative A-band resonance Raman intensities of the fundamental modes, and the result indicated that the vibronic-coupling existed in Franck-Condon region. Complete active space self-consistent field （CASSCF） calculations were carried out to determine the excitation energies of the lower-lying singlet and triplet excited states, the conical intersection points and the intersystem crossing points. The A-band short-time structural dynamics and the corresponding decay dynamics of DMAMP were obtained by analysis of the resonance Raman intensity pattern and CASSCF computations. It was found that a sudden de-conjugation between C1=O6 and C2=C3 occurred at the Franck-Condon region of the S2（ππ^＊） state, while the enhancement of the conjugation interaction between C3 and N（CH3）2, and between C1 and C2 evolutions shortly after the wavepacket leaves away the Pranck-Condon region via the excited state charge redistribution. The de-conjugation interaction between C1=O6 and C2=C3 made the rotation of C3=N（CH3）2 group around the C2-C3 bond much easier, while the enhanced conjugation between C1 and C2, and between C3 and N（CH3）2 made the rotation around the C1-C2 bond and C3-N5 more difficult. It was revealed that the initial structural dynamics of DMAMP was predominantly towards the CI-I（S2/S0） point, while the opportunities towards either CI-2（S2/S0） or CI-3（S2/S0） point were negligible. Two decay channels of DMAMP from S2,FC（ππ^＊） to So or Tl,min via various CIs and ISCs were proposed.展开更多
Steroid hormone receptors （SHRs） act in cell type- and gene-specific manner through interactions with coregulatory proteins to regulate numerous physiological and pathological processes at the level of gene regulati...Steroid hormone receptors （SHRs） act in cell type- and gene-specific manner through interactions with coregulatory proteins to regulate numerous physiological and pathological processes at the level of gene regulation. Binding of steroid receptor modulator （SRM） ligand leads to allosteric changes in SHR to exert positive or negative effects on the expression of target genes. Due, in part, to the fact that current SRMs generally target ligand binding domain （LBD）/AF2 and neglect intrinsically disordered （ID） N-terminal domain （NTD）/AF1, clinically relevant SRMs lack selectivity and are also prone to the development of resistance over time. Therefore, to maximize the efficacy of SHR-based therapeutics, the possibility of developing unique modulators that act to control AF1 activity must be considered. Recent studies targeting androgen receptor＇s （AR＇s） ID AF1 domain for the castration-resistant prostate cancer has provided the possibility of therapeutically targeting ID NTD/AF1 surfaces by allosteric modulations to achieve desired effects. In this review article, we discuss how inter- and intra- molecular allosteric regulations controlled by AR＇s structural flexibility and dynamics particularly the ID NTD/AF1 is an emerging area of investigation, which could be exploited for drug development and therapeutic targeting of prostate cancer.展开更多
The excited state structural dynamics of phenyl absorbing S2（A＇）, S3（A＇）, and S6（A＇） states were troseopy and complete active space self-consistent and the UV absorption bands were assigned on azide （PhN3） ...The excited state structural dynamics of phenyl absorbing S2（A＇）, S3（A＇）, and S6（A＇） states were troseopy and complete active space self-consistent and the UV absorption bands were assigned on azide （PhN3） after excitation to the light studied using the resonance Raman specfield calculations. The vibrational spectra the basis of the Fourier transform （FT）- Raman, FT-infrared measurements, the density-functional theory computations and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohex- ane, acetonitrile, and methanol solvents were, respectively, obtained at 273.9, 252.7, 245.9, 228.7, 223.1, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PhN3. The results indicated that the structural dynamics in the S2 （A＇）, S3（A＇）, and S6（A＇） states were significantly different. The crossing points of the potential energy surfaces, S2S1（1） and S2S1（2）, were predicted to play a key role in the low-lying excited state decay dynamics, in accordance with Kasha＇s rule, and NT=N8 dissociation. Two decay channels initiated from the Franck-Condon region of the S2（A＇） state were predicted： the radiative S2,min→S0 radiative decay and the S2→S1 internal conversion through the crossing points S2S1 （1）/S2S1（2）.展开更多
The sensitivity calculating formulas in structural dynamics was developed by utilizing the mathematical theorem and new definitions of sensitivities. So the singularity problem of sensitivity with repeated eigenvalues...The sensitivity calculating formulas in structural dynamics was developed by utilizing the mathematical theorem and new definitions of sensitivities. So the singularity problem of sensitivity with repeated eigenvalues is solved completely. To improve the computational efficiency, the reduction system is obtained based on Lanczos vectors. After incorporating the mathematical theory with the Lanczos algorithm, the approximate sensitivity solution can be obtained. A numerical example is presented to illustrate the performance of the method.展开更多
The computation of the representative ground motions,to be used as input for the dynamic analyses of a struc- ture at a particular site,can be approached by several methods.The choice of the approach depends on two fa...The computation of the representative ground motions,to be used as input for the dynamic analyses of a struc- ture at a particular site,can be approached by several methods.The choice of the approach depends on two factors:the da- ta available and the type of problem to be solved.This paper reports the experience of the authors in approaching a specific case study:the Southern Memnon Colossus,located in Luxor,Egypt.The results are of interest when the hazard analysis estimation in developing countries and the safeguard of cultural heritage are concerned.Monuments have to be treated as important structures,due to their historical and economical value.Hence,standard procedures of probabilistic seismic haz- ard analysis for the seismic classification of common buildings have to be disregarded.On the other hand,the consequences of the collapse of a monument are not comparable to those related to structures such as nuclear power plants and large dams, for which the deterministic seismic hazard analysis provides a straightforward framework for evaluation of the worst case ground motions.An'intermediate'approach,which requites a lower amount of input data with respect to the deterministic one,is adopted.Its stochastic component can eapture significant eharacteristics of earthquakes,primarily the frequency contents which depend on the magnitude(often referred to as the earthquake scaling law).展开更多
Hydrogels show versatile properties and are of great interest in the fields of bioelectronics and tissue engineering.Understanding the dynamics of the water molecules trapped in the three-dimensional polymeric network...Hydrogels show versatile properties and are of great interest in the fields of bioelectronics and tissue engineering.Understanding the dynamics of the water molecules trapped in the three-dimensional polymeric networks of the hydrogels is crucial to elucidate their mechanical and swelling properties at the molecular level.In this report,the poly(DMAEMA-co-AA)hydrogels were synthesized and characterized by the macroscopic swelling measurements under different pH conditions.Furthermore,the microscopic structural dynamics of pH stimulus-responsive hydrogels were studied using FTIR and ultrafast IR spectroscopies from the viewpoint of the SCN-anionic solute as the local vibrational reporter.Ultrafast IR spectroscopic measurements showed the time constants of the vibrational population decay of SCN-were increased from 14±1 ps to 20±1 ps when the pH of the hydrogels varied from2.0 to 12.0.Rotational anisotropy measurements further revealed that the rotation of SCNanionic probe was restricted by the three-dimensional network formed in the hydrogels and the rotation of SCN-anionic probe cannot decay to zero especially at the pH of 7.0.These results are expected to provide a molecular-level understanding of the microscopic structure of the cross-linked polymeric network in the pH stimulus-responsive hydrogels.展开更多
The rapid development of modern science,technology,and industrialization has promoted the birth of more large and complex engineering structures.When the finite element(FE)method is used for dynamic analysis of these ...The rapid development of modern science,technology,and industrialization has promoted the birth of more large and complex engineering structures.When the finite element(FE)method is used for dynamic analysis of these structures,such as high-rise buildings,aircraft,and ships,the structural FE models often contain millions of degrees of freedom.This will lead to great hardware and computing costs,which is often unacceptable in the engineering field.Therefore,many FE model reduction technologies have been developed,among which dynamic condensation and component mode synthesis are the most widely used methods.This paper reviews the historical processes and general theoretical framework of these two main categories of FE model reduction technologies and briefly summarizes the latest applications of these methods in the engineering field.Current bottlenecks in dynamic condensation and component mode synthesis methods,as well as solutions found in literature,are also briefly discussed.Finally,this paper gives a conclusion and brief prospects for future research.This review aims to comprehensively introduce the two most widely used methods of FE model reduction technologies and hopes to provide suggestions and guidance for developing new model reduction technologies.展开更多
A newly-developed numerical algorithm, which is called the new Generalized-α （G-α） method, is presented for solving structural dynamics problems with nonlinear stiffness. The traditional G-α method has undesired ...A newly-developed numerical algorithm, which is called the new Generalized-α （G-α） method, is presented for solving structural dynamics problems with nonlinear stiffness. The traditional G-α method has undesired overshoot properties as for a class of α-method. In the present work, seven independent parameters are introduced into the single-step three-stage algorithmic formulations and the nonlinear internal force at every time interval is approximated by means of the generalized trapezoidal rule, and then the algorithm is implemented based on the finite difference theory. An analysis on the stability, accuracy, energy and overshoot properties of the proposed scheme is performed in the nonlinear regime. The values or the ranges of values of the seven independent parameters are determined in the analysis process. The computational results obtained by the new algorithm show that the displacement accuracy is of order two, and the acceleration can also be improved to a second order accuracy by a suitable choice of parameters. Obviously, the present algorithm is zero- stable, and the energy conservation or energy decay can be realized in the high-frequency range, which can be regarded as stable in an energy sense. The algorithmic overshoot can be completely avoided by using the new algorithm without any constraints with respect to the damping force and initial conditions.展开更多
We propose a novel computational framework that is capable of employing different time integration algorithms and different space discretized methods such as the Finite Element Method,particle methods,and other spatia...We propose a novel computational framework that is capable of employing different time integration algorithms and different space discretized methods such as the Finite Element Method,particle methods,and other spatial methods on a single body sub-dividedintomultiple subdomains.This is in conjunctionwithimplementing thewell known Generalized Single Step Single Solve(GS4)family of algorithms which encompass the entire scope of Linear Multistep algorithms that have been developed over the past 50 years or so and are second order accurate into the Differential Algebraic Equation framework.In the current state of technology,the coupling of altogether different time integration algorithms has been limited to the same family of algorithms such as theNewmarkmethods and the coupling of different algorithms usually has resulted in reduced accuracy in one or more variables including the Lagrange multiplier.However,the robustness and versatility of the GS4 with its ability to accurately account for the numerical shifts in various time schemes it encompasses,overcomes such barriers and allows a wide variety of arbitrary implicit-implicit,implicit-explicit,and explicit-explicit pairing of the various time schemes while maintaining the second order accuracy in time for not only all primary variables such as displacement,velocity and acceleration but also the Lagrange multipliers used for coupling the subdomains.By selecting an appropriate spatialmethod and time scheme on the area with localized phenomena contrary to utilizing a single process on the entire body,the proposed work has the potential to better capture the physics of a given simulation.The method is validated by solving 2D problems for the linear second order systems with various combination of spatial methods and time schemes with great flexibility.The accuracy and efficacy of the present work have not yet been seen in the current field,and it has shown significant promise in its capabilities and effectiveness for general linear dynamics through numerical examples.展开更多
The structural dynamics problems,such as structural design,parameter identification and model correction,are considered as a kind of the inverse generalized eigenvalue problems mathematically.The inverse eigenvalue pr...The structural dynamics problems,such as structural design,parameter identification and model correction,are considered as a kind of the inverse generalized eigenvalue problems mathematically.The inverse eigenvalue problems are nonlinear.In general,they could be transformed into nonlinear equations to solve.The structural dynamics inverse problems were treated as quasi multiplicative inverse eigenalue problems which were solved by homotopy method for nonlinear equations.This method had no requirements for initial value essentially because of the homotopy path to solution.Numerical examples were presented to illustrate the homotopy method.展开更多
This paper presents a framework for constructing surrogate models for sensitivity analysis of structural dynamics behavior.Physical models involving deformation,such as collisions,vibrations,and penetration,are devel-...This paper presents a framework for constructing surrogate models for sensitivity analysis of structural dynamics behavior.Physical models involving deformation,such as collisions,vibrations,and penetration,are devel-oped using the material point method.To reduce the computational cost of Monte Carlo simulations,response surface models are created as surrogate models for the material point system to approximate its dynamic behavior.An adaptive randomized greedy algorithm is employed to construct a sparse polynomial chaos expansion model with a fixed order,effectively balancing the accuracy and computational efficiency of the surrogate model.Based on the sparse polynomial chaos expansion,sensitivity analysis is conducted using the global finite difference and Sobol methods.Several examples of structural dynamics are provided to demonstrate the effectiveness of the proposed method in addressing structural dynamics problems.展开更多
Dynamic structuralcolors can change in response todifferent environmental stimuli.This ability remains effectiveeven when the size of the speciesresponsible for the structural coloris reduced to a few micrometers,prov...Dynamic structuralcolors can change in response todifferent environmental stimuli.This ability remains effectiveeven when the size of the speciesresponsible for the structural coloris reduced to a few micrometers,providing a promising sensingmechanism for solving microenvironmentalsensing problems inmicro-robotics and microfluidics.However, the lack of dynamicstructural colors that can encoderapidly, easily integrate, and accuratelyreflect changes in physical quantities hinders their use in microscale sensing applications. Herein, we present a 2.5-dimensionaldynamic structural color based on nanogratings of heterogeneous materials, which were obtained by interweaving a pH-responsive hydrogelwith an IP-L photoresist. Transverse gratings printed with pH-responsive hydrogels elongated the period of longitudinal grating in the swollenstate, resulting in pH-tuned structural colors at a 45° incidence. Moreover, the patterned encoding and array printing of dynamic structuralcolors were achieved using grayscale stripe images to accurately encode the periods and heights of the nanogrid structures. Overall, dynamicstructural color networks exhibit promising potential for applications in information encryption and in situ sensing for microfluidic chips.展开更多
Wall-bounded turbulent flow involves the development of multi-scale turbulent eddies, as well as a sharply varying boundary layer. Its theoretical descriptions are yet phenomenological. We present here a new framework...Wall-bounded turbulent flow involves the development of multi-scale turbulent eddies, as well as a sharply varying boundary layer. Its theoretical descriptions are yet phenomenological. We present here a new framework called structural ensemble dynamics （SED）, which aims at using systematically all relevant statistical properties of turbulent structures for a quantitative description of ensemble means. A new set of closure equations based on the SED approach for a turbulent channel flow is presented. SED order functions are defined, and numerically determined from data of direct numerical simulations （DNS）. Computational results show that the new closure model reproduces accurately the solution of the original Navier-Stokes simulation, including the mean velocity profile, the kinetic energy of the streamwise velocity component, and every term in the energy budget equation. It is suggested that the SED-based studies of turbulent structure builds a bridge between the studies of physical mechanisms of turbulence and the development of accurate model equations for engineering predictions.展开更多
In this paper we first present a CG-type method for inverse eigenvalue problem of constructing real and symmetric matrices M,D and K for the quadratic pencil Q(λ)=λ^(2)M+λD+K,so that Q(λ)has a prescribed subset of...In this paper we first present a CG-type method for inverse eigenvalue problem of constructing real and symmetric matrices M,D and K for the quadratic pencil Q(λ)=λ^(2)M+λD+K,so that Q(λ)has a prescribed subset of eigenvalues and eigenvectors.This method can determine the solvability of the inverse eigenvalue problem automatically.We then consider the least squares model for updating a quadratic pencil Q(λ).More precisely,we update the model coefficient matrices M,C and K so that(i)the updated model reproduces the measured data,(ii)the symmetry of the original model is preserved,and(iii)the difference between the analytical triplet(M,D,K)and the updated triplet(M_(new),D_(new),K_(new))is minimized.In this paper a computationally efficient method is provided for such model updating and numerical examples are given to illustrate the effectiveness of the proposed method.展开更多
The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA-t-U scheme, respectively. Within the GGA4-U approach, the calculated intercalation voltage （ranges from 4,5 V to 4...The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA-t-U scheme, respectively. Within the GGA4-U approach, the calculated intercalation voltage （ranges from 4,5 V to 4.9 V） is found to be in good agreement with experiments. From the analysis of electronic structure, the pure phase Li2MnO3 is insulating, which is indicative of poor electronic-conduction properties. However, further studies of lithium ion diffusion in bulk Li2MnO3 show that unlike the two-dimensional diffusion pathways in rock salt structure layered cathode materials, lithium can diffuse in a three-dimensional pathway in Li2MnO3, with moderate lithium migration energy barrier ranges from 0.57 to 0.63 e V.展开更多
The decay dynamics of N, N-dimethylthioacetamide after excitation to the S3（ππ＊） state was studied by using the resonance Raman spectroscopy and complete active space self- consistent field method calculations. T...The decay dynamics of N, N-dimethylthioacetamide after excitation to the S3（ππ＊） state was studied by using the resonance Raman spectroscopy and complete active space self- consistent field method calculations. The UV-absorption and vibrational spectra were as- signed. The A-band resonance Raman spectra were obtained in acetonitrile, methanol and water with the laser excitation wavelengths in resonance with the first intense absorption band to probe the Franck-Condon region structural dynamics. The CASSCF calculations were carried out to determine the excitation energies and optimized structures of the lower- lying singlet states and conical intersection point. The A-band structural dynamics and the corresponding decay mechanism were obtained by the analysis of the resonance Raman in- tensity pattern and the CASSCF calculated structural parameters. The major decay channel of S3,FC （ππ＊）→S3（ππ＊）/S1 （nπ＊）→S1（nπ＊） is proposed.展开更多
The structural damage identification through modal data often leads to solving a set of linear equations. Special numerical treatment is sometimes required for an accurate and stable solution owing to the ill conditio...The structural damage identification through modal data often leads to solving a set of linear equations. Special numerical treatment is sometimes required for an accurate and stable solution owing to the ill conditioning of the equations. Based on the singular value decomposition (SVD) of the coefficient matrix, an error based truncation algorithm is proposed in this paper. By rejection of selected small singular values, the influence of noise can be reduced. A simply-supported beam is used as a simulation example to compare the results to other methods. Illustrative numerical examples demonstrate the good efficiency and stability of the algorithm in the nondestructive identification of structural damage through modal data.展开更多
The precise time step integration method proposed for linear time-invariant homogeneous dynamic systems can provide precise numerical results that approach an exact solution at the integration points. However, difficu...The precise time step integration method proposed for linear time-invariant homogeneous dynamic systems can provide precise numerical results that approach an exact solution at the integration points. However, difficulty arises when the algorithm is used for non-homogeneous dynamic systems, due to the inverse matrix calculation and the simulation accuracy of the applied loading. By combining the Gaussian quadrature method and state space theory with the calculation technique of matrix exponential function in the precise time step integration method, a new modified precise time step integration method （e.g., an algorithm with an arbitrary order of accuracy） is proposed. In the new method, no inverse matrix calculation or simulation of the applied loading is needed, and the computing efficiency is improved. In particular, the proposed method is independent of the quality of the matrix H. If the matrix H is singular or nearly singular, the advantage of the method is remarkable. The numerical stability of the proposed algorithm is discussed and a numerical example is given to demonstrate the validity and efficiency of the algorithm.展开更多
In rotor dynamics,blades are normally modelled as a slender beam,in which elastic deformations are coupled with each other.To identify these coupling effects,new rigid-flexible structural model for helicopter rotor sy...In rotor dynamics,blades are normally modelled as a slender beam,in which elastic deformations are coupled with each other.To identify these coupling effects,new rigid-flexible structural model for helicopter rotor system is proposed in this paper.Finite rotations of the whole blade(on flapwise,lagwise,and torsional)are described as three global rigid degrees of freedom.The nonlinear deformation geometrics of the beam is built on geometrically exact beam theory.New expressions for blade strain energy,kinetic energy,and virtual work of various kinds of external forces are derived as functions of finite rotations and elastic deformations.To quantify the coupling characteristics,following the definition of coupling factor in electromagnetics,a new coupling factor between two modal components on each mode is introduced in modal analysis.Simulations show that the new structural model is highly capable of solving static and dynamic problems in rotor system and the maximum deformation that moderate deformation beam theory can predict might be 15%of beam length.After the new coupling factor is applied to study structurally coupled characteristics of rotor blade,it can be concluded that closeness of natural frequencies likely indicates considerable coupling between corresponding DOFs in structure.展开更多
The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise w...The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise when the algorithm is used for non-homogeneous dynamic systems due to the inverse matrix calculation required. In this paper, the structural dynamic equalibrium equations are converted into a special form, the inverse matrix calculation is replaced by the Crout decomposition method to solve the dynamic equilibrium equations, and the precise integration method without the inverse matrix calculation is obtained. The new algorithm enhances the present precise integration method by improving both the computational accuracy and efficiency. Two numerical examples are given to demonstrate the validity and efficiency of the proposed algorithm.展开更多
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.21033002 and No.21202032） and the National Basic Research Program of China （No.2013CB834604）.
文摘The photophysics of 3-dimethylamino-2-methyl-propenal （DMAMP） after excitation to the S2 （ππ^＊） electronic state was studied using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The transition barriers of the ground state tautomerization reactions between DMAMP and its three isomers were determined at B3LYP/6-311＋＋G（d,p） level of theory. The vibrational spectra were assigned. The A- band resonance Raman spectra were obtained in acetonitrile with excitation wavelengths in resonance with the first intense absorption band to probe the structural dynamics of DMAMP. The B3LYP-TD computation was carried out to determine the relative A-band resonance Raman intensities of the fundamental modes, and the result indicated that the vibronic-coupling existed in Franck-Condon region. Complete active space self-consistent field （CASSCF） calculations were carried out to determine the excitation energies of the lower-lying singlet and triplet excited states, the conical intersection points and the intersystem crossing points. The A-band short-time structural dynamics and the corresponding decay dynamics of DMAMP were obtained by analysis of the resonance Raman intensity pattern and CASSCF computations. It was found that a sudden de-conjugation between C1=O6 and C2=C3 occurred at the Franck-Condon region of the S2（ππ^＊） state, while the enhancement of the conjugation interaction between C3 and N（CH3）2, and between C1 and C2 evolutions shortly after the wavepacket leaves away the Pranck-Condon region via the excited state charge redistribution. The de-conjugation interaction between C1=O6 and C2=C3 made the rotation of C3=N（CH3）2 group around the C2-C3 bond much easier, while the enhanced conjugation between C1 and C2, and between C3 and N（CH3）2 made the rotation around the C1-C2 bond and C3-N5 more difficult. It was revealed that the initial structural dynamics of DMAMP was predominantly towards the CI-I（S2/S0） point, while the opportunities towards either CI-2（S2/S0） or CI-3（S2/S0） point were negligible. Two decay channels of DMAMP from S2,FC（ππ^＊） to So or Tl,min via various CIs and ISCs were proposed.
文摘Steroid hormone receptors （SHRs） act in cell type- and gene-specific manner through interactions with coregulatory proteins to regulate numerous physiological and pathological processes at the level of gene regulation. Binding of steroid receptor modulator （SRM） ligand leads to allosteric changes in SHR to exert positive or negative effects on the expression of target genes. Due, in part, to the fact that current SRMs generally target ligand binding domain （LBD）/AF2 and neglect intrinsically disordered （ID） N-terminal domain （NTD）/AF1, clinically relevant SRMs lack selectivity and are also prone to the development of resistance over time. Therefore, to maximize the efficacy of SHR-based therapeutics, the possibility of developing unique modulators that act to control AF1 activity must be considered. Recent studies targeting androgen receptor＇s （AR＇s） ID AF1 domain for the castration-resistant prostate cancer has provided the possibility of therapeutically targeting ID NTD/AF1 surfaces by allosteric modulations to achieve desired effects. In this review article, we discuss how inter- and intra- molecular allosteric regulations controlled by AR＇s structural flexibility and dynamics particularly the ID NTD/AF1 is an emerging area of investigation, which could be exploited for drug development and therapeutic targeting of prostate cancer.
基金This work is supported by the National Natural Science Foundation of China （No.21473163, No.21033002, No.21202032） and the National Basic Research Program of China （No.2013CB834604）.
文摘The excited state structural dynamics of phenyl absorbing S2（A＇）, S3（A＇）, and S6（A＇） states were troseopy and complete active space self-consistent and the UV absorption bands were assigned on azide （PhN3） after excitation to the light studied using the resonance Raman specfield calculations. The vibrational spectra the basis of the Fourier transform （FT）- Raman, FT-infrared measurements, the density-functional theory computations and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohex- ane, acetonitrile, and methanol solvents were, respectively, obtained at 273.9, 252.7, 245.9, 228.7, 223.1, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PhN3. The results indicated that the structural dynamics in the S2 （A＇）, S3（A＇）, and S6（A＇） states were significantly different. The crossing points of the potential energy surfaces, S2S1（1） and S2S1（2）, were predicted to play a key role in the low-lying excited state decay dynamics, in accordance with Kasha＇s rule, and NT=N8 dissociation. Two decay channels initiated from the Franck-Condon region of the S2（A＇） state were predicted： the radiative S2,min→S0 radiative decay and the S2→S1 internal conversion through the crossing points S2S1 （1）/S2S1（2）.
文摘The sensitivity calculating formulas in structural dynamics was developed by utilizing the mathematical theorem and new definitions of sensitivities. So the singularity problem of sensitivity with repeated eigenvalues is solved completely. To improve the computational efficiency, the reduction system is obtained based on Lanczos vectors. After incorporating the mathematical theory with the Lanczos algorithm, the approximate sensitivity solution can be obtained. A numerical example is presented to illustrate the performance of the method.
文摘The computation of the representative ground motions,to be used as input for the dynamic analyses of a struc- ture at a particular site,can be approached by several methods.The choice of the approach depends on two factors:the da- ta available and the type of problem to be solved.This paper reports the experience of the authors in approaching a specific case study:the Southern Memnon Colossus,located in Luxor,Egypt.The results are of interest when the hazard analysis estimation in developing countries and the safeguard of cultural heritage are concerned.Monuments have to be treated as important structures,due to their historical and economical value.Hence,standard procedures of probabilistic seismic haz- ard analysis for the seismic classification of common buildings have to be disregarded.On the other hand,the consequences of the collapse of a monument are not comparable to those related to structures such as nuclear power plants and large dams, for which the deterministic seismic hazard analysis provides a straightforward framework for evaluation of the worst case ground motions.An'intermediate'approach,which requites a lower amount of input data with respect to the deterministic one,is adopted.Its stochastic component can eapture significant eharacteristics of earthquakes,primarily the frequency contents which depend on the magnitude(often referred to as the earthquake scaling law).
基金supported by the National Natural Science Foundation of China(No.21873062)the Fundamental Research Funds for the Central Universities(GK202001009)+2 种基金the Natural Science Basis Research Plan in Shaanxi Province of China(No.2020JM-295)the 111 Project(B14041)Program for Changjiang Scholars and the Innovative Research Team in University(IRT-14R33)。
文摘Hydrogels show versatile properties and are of great interest in the fields of bioelectronics and tissue engineering.Understanding the dynamics of the water molecules trapped in the three-dimensional polymeric networks of the hydrogels is crucial to elucidate their mechanical and swelling properties at the molecular level.In this report,the poly(DMAEMA-co-AA)hydrogels were synthesized and characterized by the macroscopic swelling measurements under different pH conditions.Furthermore,the microscopic structural dynamics of pH stimulus-responsive hydrogels were studied using FTIR and ultrafast IR spectroscopies from the viewpoint of the SCN-anionic solute as the local vibrational reporter.Ultrafast IR spectroscopic measurements showed the time constants of the vibrational population decay of SCN-were increased from 14±1 ps to 20±1 ps when the pH of the hydrogels varied from2.0 to 12.0.Rotational anisotropy measurements further revealed that the rotation of SCNanionic probe was restricted by the three-dimensional network formed in the hydrogels and the rotation of SCN-anionic probe cannot decay to zero especially at the pH of 7.0.These results are expected to provide a molecular-level understanding of the microscopic structure of the cross-linked polymeric network in the pH stimulus-responsive hydrogels.
基金supported by grants from the National Natural Science Foundation of China(Grant No.11802069)China Postdoctoral Science Foundation(No.3236310534)Heilongjiang Provincial Postdoctoral Science Foun-dation(No.002020830603).
文摘The rapid development of modern science,technology,and industrialization has promoted the birth of more large and complex engineering structures.When the finite element(FE)method is used for dynamic analysis of these structures,such as high-rise buildings,aircraft,and ships,the structural FE models often contain millions of degrees of freedom.This will lead to great hardware and computing costs,which is often unacceptable in the engineering field.Therefore,many FE model reduction technologies have been developed,among which dynamic condensation and component mode synthesis are the most widely used methods.This paper reviews the historical processes and general theoretical framework of these two main categories of FE model reduction technologies and briefly summarizes the latest applications of these methods in the engineering field.Current bottlenecks in dynamic condensation and component mode synthesis methods,as well as solutions found in literature,are also briefly discussed.Finally,this paper gives a conclusion and brief prospects for future research.This review aims to comprehensively introduce the two most widely used methods of FE model reduction technologies and hopes to provide suggestions and guidance for developing new model reduction technologies.
文摘A newly-developed numerical algorithm, which is called the new Generalized-α （G-α） method, is presented for solving structural dynamics problems with nonlinear stiffness. The traditional G-α method has undesired overshoot properties as for a class of α-method. In the present work, seven independent parameters are introduced into the single-step three-stage algorithmic formulations and the nonlinear internal force at every time interval is approximated by means of the generalized trapezoidal rule, and then the algorithm is implemented based on the finite difference theory. An analysis on the stability, accuracy, energy and overshoot properties of the proposed scheme is performed in the nonlinear regime. The values or the ranges of values of the seven independent parameters are determined in the analysis process. The computational results obtained by the new algorithm show that the displacement accuracy is of order two, and the acceleration can also be improved to a second order accuracy by a suitable choice of parameters. Obviously, the present algorithm is zero- stable, and the energy conservation or energy decay can be realized in the high-frequency range, which can be regarded as stable in an energy sense. The algorithmic overshoot can be completely avoided by using the new algorithm without any constraints with respect to the damping force and initial conditions.
文摘We propose a novel computational framework that is capable of employing different time integration algorithms and different space discretized methods such as the Finite Element Method,particle methods,and other spatial methods on a single body sub-dividedintomultiple subdomains.This is in conjunctionwithimplementing thewell known Generalized Single Step Single Solve(GS4)family of algorithms which encompass the entire scope of Linear Multistep algorithms that have been developed over the past 50 years or so and are second order accurate into the Differential Algebraic Equation framework.In the current state of technology,the coupling of altogether different time integration algorithms has been limited to the same family of algorithms such as theNewmarkmethods and the coupling of different algorithms usually has resulted in reduced accuracy in one or more variables including the Lagrange multiplier.However,the robustness and versatility of the GS4 with its ability to accurately account for the numerical shifts in various time schemes it encompasses,overcomes such barriers and allows a wide variety of arbitrary implicit-implicit,implicit-explicit,and explicit-explicit pairing of the various time schemes while maintaining the second order accuracy in time for not only all primary variables such as displacement,velocity and acceleration but also the Lagrange multipliers used for coupling the subdomains.By selecting an appropriate spatialmethod and time scheme on the area with localized phenomena contrary to utilizing a single process on the entire body,the proposed work has the potential to better capture the physics of a given simulation.The method is validated by solving 2D problems for the linear second order systems with various combination of spatial methods and time schemes with great flexibility.The accuracy and efficacy of the present work have not yet been seen in the current field,and it has shown significant promise in its capabilities and effectiveness for general linear dynamics through numerical examples.
文摘The structural dynamics problems,such as structural design,parameter identification and model correction,are considered as a kind of the inverse generalized eigenvalue problems mathematically.The inverse eigenvalue problems are nonlinear.In general,they could be transformed into nonlinear equations to solve.The structural dynamics inverse problems were treated as quasi multiplicative inverse eigenalue problems which were solved by homotopy method for nonlinear equations.This method had no requirements for initial value essentially because of the homotopy path to solution.Numerical examples were presented to illustrate the homotopy method.
基金support from the National Natural Science Foundation of China(Grant Nos.52174123&52274222).
文摘This paper presents a framework for constructing surrogate models for sensitivity analysis of structural dynamics behavior.Physical models involving deformation,such as collisions,vibrations,and penetration,are devel-oped using the material point method.To reduce the computational cost of Monte Carlo simulations,response surface models are created as surrogate models for the material point system to approximate its dynamic behavior.An adaptive randomized greedy algorithm is employed to construct a sparse polynomial chaos expansion model with a fixed order,effectively balancing the accuracy and computational efficiency of the surrogate model.Based on the sparse polynomial chaos expansion,sensitivity analysis is conducted using the global finite difference and Sobol methods.Several examples of structural dynamics are provided to demonstrate the effectiveness of the proposed method in addressing structural dynamics problems.
基金supported by the National Natural Science Foundation of China(Grant No.61925307).
文摘Dynamic structuralcolors can change in response todifferent environmental stimuli.This ability remains effectiveeven when the size of the speciesresponsible for the structural coloris reduced to a few micrometers,providing a promising sensingmechanism for solving microenvironmentalsensing problems inmicro-robotics and microfluidics.However, the lack of dynamicstructural colors that can encoderapidly, easily integrate, and accuratelyreflect changes in physical quantities hinders their use in microscale sensing applications. Herein, we present a 2.5-dimensionaldynamic structural color based on nanogratings of heterogeneous materials, which were obtained by interweaving a pH-responsive hydrogelwith an IP-L photoresist. Transverse gratings printed with pH-responsive hydrogels elongated the period of longitudinal grating in the swollenstate, resulting in pH-tuned structural colors at a 45° incidence. Moreover, the patterned encoding and array printing of dynamic structuralcolors were achieved using grayscale stripe images to accurately encode the periods and heights of the nanogrid structures. Overall, dynamicstructural color networks exhibit promising potential for applications in information encryption and in situ sensing for microfluidic chips.
基金supported by the National Natural Science Foundation of China (90716008)the MOST under 973 project (2009CB724100)
文摘Wall-bounded turbulent flow involves the development of multi-scale turbulent eddies, as well as a sharply varying boundary layer. Its theoretical descriptions are yet phenomenological. We present here a new framework called structural ensemble dynamics （SED）, which aims at using systematically all relevant statistical properties of turbulent structures for a quantitative description of ensemble means. A new set of closure equations based on the SED approach for a turbulent channel flow is presented. SED order functions are defined, and numerically determined from data of direct numerical simulations （DNS）. Computational results show that the new closure model reproduces accurately the solution of the original Navier-Stokes simulation, including the mean velocity profile, the kinetic energy of the streamwise velocity component, and every term in the energy budget equation. It is suggested that the SED-based studies of turbulent structure builds a bridge between the studies of physical mechanisms of turbulence and the development of accurate model equations for engineering predictions.
基金Research supported by National Natural Science Foundation of China(10571047 and 10861005)Provincial Natural Science Foundation of Guangxi(0991238)。
文摘In this paper we first present a CG-type method for inverse eigenvalue problem of constructing real and symmetric matrices M,D and K for the quadratic pencil Q(λ)=λ^(2)M+λD+K,so that Q(λ)has a prescribed subset of eigenvalues and eigenvectors.This method can determine the solvability of the inverse eigenvalue problem automatically.We then consider the least squares model for updating a quadratic pencil Q(λ).More precisely,we update the model coefficient matrices M,C and K so that(i)the updated model reproduces the measured data,(ii)the symmetry of the original model is preserved,and(iii)the difference between the analytical triplet(M,D,K)and the updated triplet(M_(new),D_(new),K_(new))is minimized.In this paper a computationally efficient method is provided for such model updating and numerical examples are given to illustrate the effectiveness of the proposed method.
基金Supported by the National Natural Science Foundation of China under Grant No 21363016the Natural Science Foundation of Jiangxi Province under Grant No 20142BAB216030the PhD Early Development Program of Nanchang Hangkong University under Grant No EA201502007
文摘The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA-t-U scheme, respectively. Within the GGA4-U approach, the calculated intercalation voltage （ranges from 4,5 V to 4.9 V） is found to be in good agreement with experiments. From the analysis of electronic structure, the pure phase Li2MnO3 is insulating, which is indicative of poor electronic-conduction properties. However, further studies of lithium ion diffusion in bulk Li2MnO3 show that unlike the two-dimensional diffusion pathways in rock salt structure layered cathode materials, lithium can diffuse in a three-dimensional pathway in Li2MnO3, with moderate lithium migration energy barrier ranges from 0.57 to 0.63 e V.
基金This work was supported by the National Natu- ral Science Foundation of China （No.21033002 and No.21202032） and the National Basic Research Pro- gram of China （No.2013CB834604）.
文摘The decay dynamics of N, N-dimethylthioacetamide after excitation to the S3（ππ＊） state was studied by using the resonance Raman spectroscopy and complete active space self- consistent field method calculations. The UV-absorption and vibrational spectra were as- signed. The A-band resonance Raman spectra were obtained in acetonitrile, methanol and water with the laser excitation wavelengths in resonance with the first intense absorption band to probe the Franck-Condon region structural dynamics. The CASSCF calculations were carried out to determine the excitation energies and optimized structures of the lower- lying singlet states and conical intersection point. The A-band structural dynamics and the corresponding decay mechanism were obtained by the analysis of the resonance Raman in- tensity pattern and the CASSCF calculated structural parameters. The major decay channel of S3,FC （ππ＊）→S3（ππ＊）/S1 （nπ＊）→S1（nπ＊） is proposed.
文摘The structural damage identification through modal data often leads to solving a set of linear equations. Special numerical treatment is sometimes required for an accurate and stable solution owing to the ill conditioning of the equations. Based on the singular value decomposition (SVD) of the coefficient matrix, an error based truncation algorithm is proposed in this paper. By rejection of selected small singular values, the influence of noise can be reduced. A simply-supported beam is used as a simulation example to compare the results to other methods. Illustrative numerical examples demonstrate the good efficiency and stability of the algorithm in the nondestructive identification of structural damage through modal data.
基金financial support from Hunan Provincial Natura1 Science Foundation of China,Grant Number:02JJY2085,for this study
文摘The precise time step integration method proposed for linear time-invariant homogeneous dynamic systems can provide precise numerical results that approach an exact solution at the integration points. However, difficulty arises when the algorithm is used for non-homogeneous dynamic systems, due to the inverse matrix calculation and the simulation accuracy of the applied loading. By combining the Gaussian quadrature method and state space theory with the calculation technique of matrix exponential function in the precise time step integration method, a new modified precise time step integration method （e.g., an algorithm with an arbitrary order of accuracy） is proposed. In the new method, no inverse matrix calculation or simulation of the applied loading is needed, and the computing efficiency is improved. In particular, the proposed method is independent of the quality of the matrix H. If the matrix H is singular or nearly singular, the advantage of the method is remarkable. The numerical stability of the proposed algorithm is discussed and a numerical example is given to demonstrate the validity and efficiency of the algorithm.
文摘In rotor dynamics,blades are normally modelled as a slender beam,in which elastic deformations are coupled with each other.To identify these coupling effects,new rigid-flexible structural model for helicopter rotor system is proposed in this paper.Finite rotations of the whole blade(on flapwise,lagwise,and torsional)are described as three global rigid degrees of freedom.The nonlinear deformation geometrics of the beam is built on geometrically exact beam theory.New expressions for blade strain energy,kinetic energy,and virtual work of various kinds of external forces are derived as functions of finite rotations and elastic deformations.To quantify the coupling characteristics,following the definition of coupling factor in electromagnetics,a new coupling factor between two modal components on each mode is introduced in modal analysis.Simulations show that the new structural model is highly capable of solving static and dynamic problems in rotor system and the maximum deformation that moderate deformation beam theory can predict might be 15%of beam length.After the new coupling factor is applied to study structurally coupled characteristics of rotor blade,it can be concluded that closeness of natural frequencies likely indicates considerable coupling between corresponding DOFs in structure.
文摘The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise when the algorithm is used for non-homogeneous dynamic systems due to the inverse matrix calculation required. In this paper, the structural dynamic equalibrium equations are converted into a special form, the inverse matrix calculation is replaced by the Crout decomposition method to solve the dynamic equilibrium equations, and the precise integration method without the inverse matrix calculation is obtained. The new algorithm enhances the present precise integration method by improving both the computational accuracy and efficiency. Two numerical examples are given to demonstrate the validity and efficiency of the proposed algorithm.
