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Numerical Simulation of ATPS Parachute Transient Dynamics Using Fluid-Structure Interaction Method
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作者 Fan Yuxin Xia Jian 《Transactions of Nanjing University of Aeronautics and Astronautics》 EI CSCD 2017年第5期535-542,共8页
In order to simulate and analyze the dynamic characteristics of the parachute from advanced tactical parachute system(ATPS),a nonlinear finite element algorithm and a preconditioning finite volume method are employed ... In order to simulate and analyze the dynamic characteristics of the parachute from advanced tactical parachute system(ATPS),a nonlinear finite element algorithm and a preconditioning finite volume method are employed and developed to construct three dimensional parachute fluid-structure interaction(FSI)model.Parachute fabric material is represented by membrane-cable elements,and geometrical nonlinear algorithm is employed with wrinkling technique embedded to simulate the large deformations of parachute structure by applying the NewtonRaphson iteration method.On the other hand,the time-dependent flow surrounding parachute canopy is simulated using preconditioned lower-upper symmetric Gauss-Seidel(LU-SGS)method.The pseudo solid dynamic mesh algorithm is employed to update the flow-field mesh based on the complex and arbitrary motion of parachute canopy.Due to the large amount of computation during the FSI simulation,massage passing interface(MPI)parallel computation technique is used for all those three modules to improve the performance of the FSI code.The FSI method is tested to simulate one kind of ATPS parachutes to predict the parachute configuration and anticipate the parachute descent speeds.The comparison of results between the proposed method and those in literatures demonstrates the method to be a useful tool for parachute designers. 展开更多
关键词 parachute dynamics fluid-structure interaction nonlinear structure dynamics time dependent flow parallel computation technique
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Volatility Structures of ForwardRates and the Dynamics of the TermStructure:a Multifactor Case
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作者 Wang Guilan(College of Mathematical Sciences, Wuhan University, Wuhan 430072, China) 《Wuhan University Journal of Natural Sciences》 CAS 1998年第4期397-402,共6页
For general volatility structures for forward rates, the evolution of interest rates may not be Markovian and the entire path may be necessary to capture the dynamics of the term structure. This article identifies con... For general volatility structures for forward rates, the evolution of interest rates may not be Markovian and the entire path may be necessary to capture the dynamics of the term structure. This article identifies conditions on the volatility structure of forward rates that permit the dynamics of the term structure to be represented by a finite-dimensional state variable Markov process. In the deterministic volatility case, we interpret then-factor model as a sum ofn unidimensional models. 展开更多
关键词 term structure dynamics volatility of forward rates HJM models Markovian models of the term structure
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An Unstructured Finite Volume Method for Impact Dynamics of a Thin Plate 被引量:1
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作者 Weidong Chen Yanchun Yu 《Journal of Marine Science and Application》 2012年第4期478-485,共8页
The examination of an unstructured finite volume method for structural dynamics is assessed for simulations of systematic impact dynamics. A robust display dual-time stepping method is utilized to obtain time accurate... The examination of an unstructured finite volume method for structural dynamics is assessed for simulations of systematic impact dynamics. A robust display dual-time stepping method is utilized to obtain time accurate solutions. The study of impact dynamics is a complex problem that should consider strength models and state equations to describe the mechanical behavior of materials. The current method has several features, l) Discrete equations of unstructured finite volume method naturally follow the conservation law. 2) Display dual-time stepping method is suitable for the analysis of impact dynamic problems of time accurate solutions. 3) The method did not produce grid distortion when large deformation appeared. The method is validated by the problem of impact dynamics of an elastic plate with initial conditions and material properties. The results validate the finite element numerical data 展开更多
关键词 unstructured finite volume method structural impact dynamics large deformation strength models state equations
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Seismic response of a mid-story isolated structure considering SSI in mountainous areas under long-period earthquakes 被引量:3
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作者 Wan Feng Qin Shengwu +7 位作者 Liu Dewen Zhao Tiange Zheng Yanping Shan Hang Li Zhiang Peng Fusong Xu Jingran Lei Min 《Earthquake Engineering and Engineering Vibration》 SCIE EI CSCD 2024年第1期151-161,共11页
At present,there is not much research on mid-story isolated structures in mountainous areas.In this study,a model of a mid-story isolated structure considering soil-structure interaction(SSI)in mountainous areas is es... At present,there is not much research on mid-story isolated structures in mountainous areas.In this study,a model of a mid-story isolated structure considering soil-structure interaction(SSI)in mountainous areas is established along with a model that does not consider SSI.Eight long-period earthquake waves and two ordinary earthquake waves are selected as inputs for the dynamic time history analysis of the structure.The results show that the seismic response of a mid-story isolated structure considering SSI in mountainous areas can be amplified when compared with a structure that does not consider SSI.The structure response under long-period earthquakes is larger than that of ordinary earthquakes.The structure response under far-field harmonic-like earthquakes is larger than that of near-fault pulse-type earthquakes.The structure response under near-fault pulse-type earthquakes is larger than that of far-field non-harmonic earthquakes.When subjected to long-period earthquakes,the displacement of the isolated bearings exceeded the limit value,which led to instability and overturning of the structure.The structure with dampers in the isolated story could adequately control the nonlinear response of the structure,effectively reduce the displacement of the isolated bearings,and provide a convenient,efficient and economic method not only for new construction but also to retrofit existing structures. 展开更多
关键词 SSI in mountainous areas long-period earthquakes mid-story isolated structure structural dynamic analysis
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Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water
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作者 Guo-cai Tian Jian Li Yi-xin Hua 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2009年第5期460-466,I0001,共8页
The microstructure, IR spectrum, as well as rotation dynamics of water molecule in sodium tetrafluoroborate (NaBF4)/water mixture at room temperatures were studied with molecular dynamics simulation. Different conce... The microstructure, IR spectrum, as well as rotation dynamics of water molecule in sodium tetrafluoroborate (NaBF4)/water mixture at room temperatures were studied with molecular dynamics simulation. Different concentrations of water (6.25%, 25.0%, 50.0%, 75.0%, 90.0%, and 99.6%) in NaBF4/water mixture were simulated to understand the structure and dynamics. It was shown that water molecules tend to be isolated from each other in mixtures with more ions than water molecules in both liquids. With increase of the molar fraction of water in the mixture, the rotation bands and the bending bands of water display red shift whereas the O-H stretch bands show blue shift, and the decay of the reorientation correlation function becomes slower. This suggests that the molecules are hindered and their motions are difficult and slow, due to the hydrogen-bond interactions and the inharmonic interactions between the interor intra-molecular modes. 展开更多
关键词 Sodium tetrafluoroborate/water mixture structure and dynamics IR spectrum Reorientation dynamics Time correlation function Molecular dynamics simulation
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Non-monotonic temperature evolution of nonlocal structure–dynamics correlation in CuZr glass-forming liquids
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作者 W J Jiang M Z Li 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第7期370-375,共6页
The structure–dynamics correlations in a nonlocal manner were investigated in CuZr metallic glass-forming liquids via classical molecular dynamics simulations.A spatial coarse-graining approach was employed to incorp... The structure–dynamics correlations in a nonlocal manner were investigated in CuZr metallic glass-forming liquids via classical molecular dynamics simulations.A spatial coarse-graining approach was employed to incorporate the nonlocal structural information of given structural order parameters in the structure–dynamics relationship.It is found that the correlation between structure order parameters and dynamics increases with increasing coarse-graining length and has a characteristic length scale.Moreover,the characteristic correlation length exhibits a non-monotonic temperature evolution as temperature approaches glass transition temperature,which is not sensitive to the considered structure order parameters.Our results unveil a striking change in the structure–dynamics correlation,which involves no fitting theoretical interpretation.These findings provide new insight into the structure–dynamics correlation in glass transition. 展开更多
关键词 metallic glass-forming liquid structuredynamics correlation molecular dynamics simulation
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Dynamics of momentum distribution and structure factor in a weakly interacting Bose gas with a periodical modulation
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作者 Ning Liu Z C Tu 《Communications in Theoretical Physics》 SCIE CAS CSCD 2020年第12期171-175,共5页
The momentum distribution and dynamical structure factor in a weakly interacting Bose gas with a time-dependent periodic modulation in terms of the Bogoliubov treatment are investigated.The evolution equation related ... The momentum distribution and dynamical structure factor in a weakly interacting Bose gas with a time-dependent periodic modulation in terms of the Bogoliubov treatment are investigated.The evolution equation related to the Bogoliubov weights happens to be a solvable Mathieu equation when the coupling strength is periodically modulated.An exact relation between the time derivatives of momentum distribution and dynamical structure factor is derived,which indicates that the single-particle property is strongly related to the two-body property in the evolutions of Bose–Einstein condensates.It is found that the momentum distribution and dynamical structure factor cannot display periodical behavior.For stable dynamics,some particular peaks in the curves of momentum distribution and dynamical structure factor appear synchronously,which is consistent with the derivative relation. 展开更多
关键词 Bose gas periodical coupling constant dynamical structure factor Mathieu equation
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On the Dynamics of Vortex Filaments and Their Core Structure
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作者 Ting Lu (Courant Institute of Mathematical Sciences, New York University) 《Advances in Manufacturing》 SCIE CAS 1999年第2期3-10,共8页
We give a brief review of the asymptotic theory of slender vortex filaments with emphases on (i) the choices of scalings and small parameters characterizing the physical problem,(ii) the key steps in the formulation o... We give a brief review of the asymptotic theory of slender vortex filaments with emphases on (i) the choices of scalings and small parameters characterizing the physical problem,(ii) the key steps in the formulation of the theory and (iii) the assumptions and/or restrictions on the theory of Callegari and Ting (1978).We present highlights of an extension of the 1978 asymptotic theory:the analyses for core structures with axial variation.Making use of the physical insights gained from the analyses,we present a new derivation of the evolution equations for the core structure.The new one is simpler and straightforward and shows the physics clearly. 展开更多
关键词 vortex filaments core structure dynamics asymptotic theory
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英文版结构动力学《Dynamics of Structures》(第二版)的修订版征订
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《建筑结构》 CSCD 北大核心 2004年第8期72-72,共1页
关键词 结构动力学 结构力学 dynamics of structures 修订版 英文版
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Graph Convolutional Networks Embedding Textual Structure Information for Relation Extraction
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作者 Chuyuan Wei Jinzhe Li +2 位作者 Zhiyuan Wang Shanshan Wan Maozu Guo 《Computers, Materials & Continua》 SCIE EI 2024年第5期3299-3314,共16页
Deep neural network-based relational extraction research has made significant progress in recent years,andit provides data support for many natural language processing downstream tasks such as building knowledgegraph,... Deep neural network-based relational extraction research has made significant progress in recent years,andit provides data support for many natural language processing downstream tasks such as building knowledgegraph,sentiment analysis and question-answering systems.However,previous studies ignored much unusedstructural information in sentences that could enhance the performance of the relation extraction task.Moreover,most existing dependency-based models utilize self-attention to distinguish the importance of context,whichhardly deals withmultiple-structure information.To efficiently leverage multiple structure information,this paperproposes a dynamic structure attention mechanism model based on textual structure information,which deeplyintegrates word embedding,named entity recognition labels,part of speech,dependency tree and dependency typeinto a graph convolutional network.Specifically,our model extracts text features of different structures from theinput sentence.Textual Structure information Graph Convolutional Networks employs the dynamic structureattention mechanism to learn multi-structure attention,effectively distinguishing important contextual features invarious structural information.In addition,multi-structure weights are carefully designed as amergingmechanismin the different structure attention to dynamically adjust the final attention.This paper combines these featuresand trains a graph convolutional network for relation extraction.We experiment on supervised relation extractiondatasets including SemEval 2010 Task 8,TACRED,TACREV,and Re-TACED,the result significantly outperformsthe previous. 展开更多
关键词 Relation extraction graph convolutional neural networks dependency tree dynamic structure attention
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Nanograting‑Based Dynamic Structural Colors Using Heterogeneous Materials
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作者 Jingang Wang Haibo Yu +6 位作者 Jianchen Zheng Yuzhao Zhang Hongji Guo Ye Qiu Xiaoduo Wang Yongliang Yang Lianqing Liu 《Nano-Micro Letters》 SCIE EI CAS 2025年第3期138-151,共14页
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
关键词 Dynamic structural colors Four-dimensional printing PH-RESPONSIVE Nanogrid Heterogeneous materials
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WAY TO DETERMINE STIFFNESS FUNCTION OF STRUCTURE
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作者 王德明 盖秉政 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 2005年第12期1605-1610,共6页
For calculating the stiffness function of a structure, the differential equation of the vibration of the structure was divided into the differential equation on the original stiffness function that was known, and Fred... For calculating the stiffness function of a structure, the differential equation of the vibration of the structure was divided into the differential equation on the original stiffness function that was known, and Fredholm integral equation of the first kind on the undetermined stiffness function that was unknown. And the stable solutions of the integral equation, when the smooth factor was equal to zero, was solved by the extrapolation with p smooth factors. So the stiffness function of the structure is obtained. Applied examples show that the method is feasible and effective. 展开更多
关键词 structure dynamics inverse problem smooth method
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Sensitivity Analysis of Structural Dynamic Behavior Based on the Sparse Polynomial Chaos Expansion and Material Point Method
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作者 Wenpeng Li Zhenghe Liu +4 位作者 Yujing Ma Zhuxuan Meng Ji Ma Weisong Liu Vinh Phu Nguyen 《Computer Modeling in Engineering & Sciences》 2025年第2期1515-1543,共29页
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
关键词 Structural dynamics DEFORMATION material point method sparse polynomial chaos expansion adaptive randomized greedy algorithm sensitivity analysis
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A Comprehensive Review of Dynamic Community Detection:Taxonomy, Challenges, and Future Directions
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作者 Hiba Sameer Saeed Amenah Dahim Abbood 《Computers, Materials & Continua》 2025年第12期4375-4405,共31页
In recent years,the evolution of the community structure in social networks has gained significant attention.Due to the rapid and continuous evolution of real-world networks over time.This makes the process of identif... In recent years,the evolution of the community structure in social networks has gained significant attention.Due to the rapid and continuous evolution of real-world networks over time.This makes the process of identifying communities and tracking their topology changes challenging.To tackle these challenges,it is necessary to find efficient methodologies for analyzing the behavior patterns of dynamic communities.Several previous reviews have introduced algorithms and models for community detection.However,these methods have not been very accurate in identifying communities.Moreover,none of the reviewed papers made an apparent effort to link algorithms that can accurately detect dynamic communities.This review aims to present a taxonomy that shows several algorithms and methodologies for detecting dynamic communities.These algorithms are divided into four categories(heuristicand modularity-based,metaheuristic,deep learning,and hybrid deep learning).It encompasses the past five years and examines the advantages and disadvantages of conventional and recent methods.Currently,many efforts are utilizing deep learning to improve dynamic networks;however,the instability of the network during the training phase affects the model’s accuracy.However,this direction remains unexplored.This study presents a review that aims to tackle this issue.We discuss a research path that explores the integration of deep learning with heuristic,metaheuristic,and hybrid metaheuristic algorithms to facilitate the identification of communities in dynamic networks.This investigation examines how this mixture surpasses the constraints of singular methodologies,resulting in enhanced detection outcomes and enabling researchers to select the most suitable algorithms for their future research. 展开更多
关键词 Dynamic structure social networks deep learning hybrid deep learning
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Experimental and analytical investigations of the dynamic characteristics of a mold transformer with rotary friction dampers based on shaking table tests
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作者 Seung-Jae Lee Ji-Eon Lee +1 位作者 Ngoc Hieu Dinh Kyoung-Kyu Choi 《Earthquake Engineering and Engineering Vibration》 2025年第2期451-472,共22页
In this study, shaking table tests were performed to investigate the dynamic characteristics of a mold transformer. Based on the test results, rotary friction dampers were developed to mitigate the excessive lateral d... In this study, shaking table tests were performed to investigate the dynamic characteristics of a mold transformer. Based on the test results, rotary friction dampers were developed to mitigate the excessive lateral displacement that occurred along the direction of the weak stiffness axis of the mold transformer. In addition, shaking table tests were performed by attaching friction dampers to both sides of the mold transformer. Based on the shaking table test results, the natural frequency, mode vector, and damping ratio of the mold transformer were derived using the transfer function and half-power bandwidth. The test results indicated that the use of friction dampers can decrease the displacement and acceleration response of the mold transformer. Finally, dynamic structural models were established considering the component connectivity and mass distribution of the mold transformer. In addition, a numerical strategy was proposed to calibrate the stiffness coefficients of the mold transformer, thereby facilitating the relationship between generalized mass and stiffness. The results indicated that the analytical model based on the calibration strategy of stiffness coefficients can reasonably simulate the dynamic behavior of the mold transformer using friction dampers with regard to transfer function, displacement, and acceleration response. 展开更多
关键词 mold transformer dynamic characteristics shaking table test rotary friction dampers dynamic structural model stiffness calibration
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Peakons and Pseudo-Peakons of Higher Order b-Family Equations
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作者 Si-Yu Zhu Ruo-Xia Yao +1 位作者 De-Xing Kong Sen-Yue Lou 《Chinese Physics Letters》 2025年第6期1-8,共8页
This paper explores the rich structure of peakon and pseudo-peakon solutions for a class of higher-order b-family equations,referred to as the J-th b-family(J-bF)equations.We propose several conjectures concerning the... This paper explores the rich structure of peakon and pseudo-peakon solutions for a class of higher-order b-family equations,referred to as the J-th b-family(J-bF)equations.We propose several conjectures concerning the weak solutions of these equations,including a b-independent pseudo-peakon solution,a b-independent peakon solution,and a b-dependent peakon solution.These conjectures are analytically verified for J≤14 and/or J≤9 using the symbolic computation system MAPLE,which includes a built-in definition of the higher-order derivatives of the sign function.The b-independent pseudo-peakon solution is a 3rd-order pseudo-peakon for general arbitrary constants,with higher-order pseudo-peakons derived under specific parameter constraints.Additionally,we identify both b-independent and b-dependent peakon solutions,highlighting their distinct properties and the nuanced relationship between the parameters b and J.The existence of these solutions underscores the rich dynamical structure of the J-bF equations and generalizes previous results for lower-order equations.Future research directions include higher-order generalizations,rigorous proofs of the conjectures,interactions between different types of peakons and pseudo-peakons,stability analysis,and potential physical applications.These advancements significantly contribute to the understanding of peakon systems and their broader implications in mathematics and physics. 展开更多
关键词 stability analysis higher order b family equations physical applications symbolic computation system symbolic computation dynamical structure weak solutions peakons
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Applying the Liouville–Lanczos method of time-dependent density-functional theory to warm dense matter
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作者 Zhandos A.Moldabekov Sebastian Schwalbe +3 位作者 Thomas Gawne Thomas R.Preston Jan Vorberger Tobias Dornheim 《Matter and Radiation at Extremes》 2025年第4期44-57,共14页
Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instr... Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory. 展开更多
关键词 ab initio dynamic structure factors dsf Liouville Lanczos method simulating ds ab initio methodslinear response warm dense matter time dependent density functional theory density response properties
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Conformationally adaptive metal-organic cages for dynamic vip encapsulation
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作者 Yujuan Zhou Kecheng Jie 《Chinese Chemical Letters》 2025年第6期4-5,共2页
Dynamic adaptability is a key feature in biological macromolecules,enabling selective binding and catalysis[1].From DNA supercoiling to enzyme conformational changes,biological systems have evolved intricate ways to d... Dynamic adaptability is a key feature in biological macromolecules,enabling selective binding and catalysis[1].From DNA supercoiling to enzyme conformational changes,biological systems have evolved intricate ways to dynamically adjust their structures to accommodate functional needs.Mimicking this adaptability in synthetic systems is an ongoing challenge in supramolecular chemistry. 展开更多
关键词 enzyme conformational changesbiological conformationally adaptive metal organic cages selective binding dna supercoiling dynamic adaptability biological macromoleculesenabling supramolecular chemistry dynamically adjust their structures
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Decay Dynamics of N, N-Dimethylthioacetamide in S3(ππ*) State
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作者 陈笑 薛佳丹 郑旭明 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2015年第1期27-34,I0001,共9页
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
关键词 N N-Dimethylthioacetamide Structural dynamics Decay dynamics Reso-nance Raman spectrum CASSCF calculation Conical intersection
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Structural Dynamics of 3-Dimethylamino-2-methyl-propenal in S2(ππ^*) State
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作者 潘胜 薛佳丹 郑旭明 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2014年第2期149-158,I0003,共11页
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
关键词 Structural dynamics Conical intersection Excited state Resonance Raman CASSCF calculation
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