The behaviors of unsteady flow structures and corresponding hydrodynamics for a pitching hydrofoil are investigated numerically and theoretically in the present paper.The aims are to derive the total lift by finite-do...The behaviors of unsteady flow structures and corresponding hydrodynamics for a pitching hydrofoil are investigated numerically and theoretically in the present paper.The aims are to derive the total lift by finite-domain impulse theory for subcavitating flow(σ=8.0)and cavitating flow(σ=3.0),and to quantify the distinct impact of individual vortex structures on the transient lift to appreciate the interplay among cavitation,flow structures,and vortex dynamics.The motion of the hydrofoil is set to pitch up clockwise with an almost constant rate from 0°to 15°and then back to 0°,for the Reynolds number,7.5×105,and the frequency,0.2 Hz,respectively.The results reveal that the presence of cavities delays the migration of the laminar separation bubble(LSB)from the trailing edge(TE)to the leading edge(LE),consequently postponing the hysteresis in the inflection of lift coefficients.The eventual stall under the sub-cavitation regime is the result of LSB bursting.While the instabilities within the leading-edge LSB induce the convection of cavitation-dominated vortices under the cavitation regime instead.Having validated the lift coefficients on the hydrofoil through the finite-domain impulse theory using the standard force expression,the Lamb vector integral emerges as the main contribution to the generation of unsteady lift.Moreover,the typical vortices’contributions to the transient lift during dynamic stall are accurately quantified.The analysis indicates that the clockwise leading-edge vortex(−LEV)contributes positively,while the counterclockwise trailing-edge vortex(+TEV)contributes negatively.The negative influence becomes particularly pronounced after reaching the peak of total lift,as the shedding of the concentrated wake vortex precipitates a sharp decline due to a predominant negative lift contribution from the TEV region.Generally,the vortices’contribution is relatively modest in sub-cavitating flow,but it is notably more significant in the context of incipient cavitating flow.展开更多
The Dynamical Density Functional Theory(DDFT)algorithm,derived by associating classical Density Functional Theory(DFT)with the fundamental Smoluchowski dynamical equation,describes the evolution of inhomo-geneous flui...The Dynamical Density Functional Theory(DDFT)algorithm,derived by associating classical Density Functional Theory(DFT)with the fundamental Smoluchowski dynamical equation,describes the evolution of inhomo-geneous fluid density distributions over time.It plays a significant role in studying the evolution of density distributions over time in inhomogeneous systems.The Sunway Bluelight II supercomputer,as a new generation of China’s developed supercomputer,possesses powerful computational capabilities.Porting and optimizing industrial software on this platform holds significant importance.For the optimization of the DDFT algorithm,based on the Sunway Bluelight II supercomputer and the unique hardware architecture of the SW39000 processor,this work proposes three acceleration strategies to enhance computational efficiency and performance,including direct parallel optimization,local-memory constrained optimization for CPEs,and multi-core groups collaboration and communication optimization.This method combines the characteristics of the program’s algorithm with the unique hardware architecture of the Sunway Bluelight II supercomputer,optimizing the storage and transmission structures to achieve a closer integration of software and hardware.For the first time,this paper presents Sunway-Dynamical Density Functional Theory(SW-DDFT).Experimental results show that SW-DDFT achieves a speedup of 6.67 times within a single-core group compared to the original DDFT implementation,with six core groups(a total of 384 CPEs),the maximum speedup can reach 28.64 times,and parallel efficiency can reach 71%,demonstrating excellent acceleration performance.展开更多
The feasibility of using a problem-dependent method to solve systems of second order ODEs is corroborated by an eigen-based theory and a methodology to develop such a numerical method is constructed.The key steps of t...The feasibility of using a problem-dependent method to solve systems of second order ODEs is corroborated by an eigen-based theory and a methodology to develop such a numerical method is constructed.The key steps of this methodology are to decouple a system of ODEs of second order into a set of uncoupled ODEs of second order;next,an eigen-dependent method is proposed to approximate the solution of each uncoupled ODE of second order.It is vital to transform all eigen-dependent methods to a problem-dependent method to bypass an Eigen analysis.The development of an eigen-dependent method plays a key role in this methodology so that slow eigenmodes can be accurately integrated while there is no instability or excessive amplitude growth in fast eigenmodes.This can explain why a problem-dependent method can simultaneously combine the explicitness of each step and A-stability.Consequently,huge computational efforts can be saved for solving nonlinear stiff problems.A new family of problem-dependent methods is developed in this work so that the feasibility of the proposed methodology can be affirmed.It has almost the same performance as that of the HHT-αmethod.However,it can save more than 99.5%of CPU demand in approximating a solution for a system of 1000 nonlinear second order ODEs.展开更多
We investigate the interplay between the pseudogap state and d-wave superconductivity in the two-dimensional doped Hubbard model by employing an eight-site cluster dynamical mean-field theory method.By tuning electron...We investigate the interplay between the pseudogap state and d-wave superconductivity in the two-dimensional doped Hubbard model by employing an eight-site cluster dynamical mean-field theory method.By tuning electron hopping parameters,the strong-coupling pseudogap in the two-dimensional Hubbard model can be either enhanced or suppressed in the doped Mott insulator regime.We find that in underdoped cases,the closing of pseudogap leads to a significant enhancement of superconductivity,indicating competition between the two in the underdoped regime.In contrast,at large dopings,suppressing the pseudogap is accompanied by a concurrent decrease in the superconducting transition temperature Tc,which can be attributed to a reduction in antiferromagnetic correlations behind both the pseudogap and superconductivity.We elucidate this evolving relationship between pseudogap and superconductivity across different doping regimes.展开更多
The canonical transformation and Poisson theory of dynamical systems with exponential,power-law,and logarithmic non-standard Lagrangians are studied,respectively.The criterion equations of canonical transformation are...The canonical transformation and Poisson theory of dynamical systems with exponential,power-law,and logarithmic non-standard Lagrangians are studied,respectively.The criterion equations of canonical transformation are established,and four basic forms of canonical transformations are given.The dynamic equations with non-standard Lagrangians admit Lie algebraic structure.From this,we es-tablish the Poisson theory,which makes it possible to find new conservation laws through known conserved quantities.Some examples are put forward to demonstrate the use of the theory and verify its effectiveness.展开更多
Social interaction with peer pressure is widely studied in social network analysis.Game theory can be utilized to model dynamic social interaction,and one class of game network models assumes that people’s decision p...Social interaction with peer pressure is widely studied in social network analysis.Game theory can be utilized to model dynamic social interaction,and one class of game network models assumes that people’s decision payoff functions hinge on individual covariates and the choices of their friends.However,peer pressure would be misidentified and induce a non-negligible bias when incomplete covariates are involved in the game model.For this reason,we develop a generalized constant peer effects model based on homogeneity structure in dynamic social networks.The new model can effectively avoid bias through homogeneity pursuit and can be applied to a wider range of scenarios.To estimate peer pressure in the model,we first present two algorithms based on the initialize expand merge method and the polynomial-time twostage method to estimate homogeneity parameters.Then we apply the nested pseudo-likelihood method and obtain consistent estimators of peer pressure.Simulation evaluations show that our proposed methodology can achieve desirable and effective results in terms of the community misclassification rate and parameter estimation error.We also illustrate the advantages of our model in the empirical analysis when compared with a benchmark model.展开更多
The structure of water and proton transfer under nanoscale confinement has garnered significant attention due to its crucial role in elucidating various phenomena across multiple scientific disciplines.However,there r...The structure of water and proton transfer under nanoscale confinement has garnered significant attention due to its crucial role in elucidating various phenomena across multiple scientific disciplines.However,there remains a lack of consensus on fundamental properties such as diffusion behavior and the nature of hydrogen bonding in confined environments.In this work,we investigated the influence of confinement on proton transfer in water confined within graphene sheets at various spacings by ab initio molecule dynamic and multiscale analysis with time evolution of structural properties,graph theory and persistent homology.We found that reducing the graphene interlayer distance while maintaining water density close to that of bulk water leads to a decrease in proton transfer frequency.In contrast,reducing the interlayer distance without maintaining bulk-like water density results in an increase in proton transfer frequency.This difference is mainly due to the confinement conditions:when density is unchanged,the hydrogen bond network remains similar with significant layering,while compressive stress that increases density leads to a more planar hydrogen bond network,promoting faster proton transfer.Our findings elucidate the complex relationship between confinement and proton transfer dynamics,with implications for understanding proton transport in confined environments,relevant to energy storage and material design.展开更多
The recent discovery of type-Ⅶboron-carbon clathrates with calculated superconducting transition temperatures approaching~100 K has sparked interest in exploring new conventional superconductors that may be stabilize...The recent discovery of type-Ⅶboron-carbon clathrates with calculated superconducting transition temperatures approaching~100 K has sparked interest in exploring new conventional superconductors that may be stabilized at ambient pressure.The electronic structure of the clathrate is highly tunable based on the ability to substitute different metal atoms within the cages,which may also be large enough to host small molecules.Here we introduce molecular hydrogen(H_(2))within the clathrate cages and investigate its impact on electron-phonon coupling interactions and the superconducting transition temperature(T_(c)).Our approach involves combining molecular hydrogen with the new diamond-like covalent framework,resulting in a hydrogen-encapsulated clathrate,(H_(2))B_(3)C_(3).A notable characteristic of(H_(2))B_(3)C_(3)is the dynamic behavior of the H_(2)molecules,which exhibit nearly free rotations within the B-C cages,resulting in a dynamic structure that remains cubic on average.The static structure of(H_(2))B_(3)C_(3)(a snapshot in its dynamic trajectory)is calculated to be dynamically stable at ambient and low pressures.Topological analysis of the electron density reveals weak van der Waals interactions between molecular hydrogen and the B-C cages,marginally influencing the electronic structure of the material.The electron count and electronic structure calculations indicate that(H_(2))B_(3)C_(3)is a hole conductor,in which H_(2)molecules donate a portion of their valence electron density to the metallic cage framework.Electron-phonon coupling calculation using the Migdal-Eliashberg theory predicts that(H_(2))B_(3)C_(3)possesses a T_(c) of 46 K under ambient pressure.These results indicate potential for additional light-element substitutions within the type-Ⅶclathrate framework and suggest the possibility of molecular hydrogen as a new approach to optimizing the electronic structures of this new class of superconducting materials.展开更多
A cable-driven redundant manipulator(CDRM)characterized by redundant degrees of freedom and a lightweight,slender design can perform tasks in confined and restricted spaces efficiently.However,the complex multistage c...A cable-driven redundant manipulator(CDRM)characterized by redundant degrees of freedom and a lightweight,slender design can perform tasks in confined and restricted spaces efficiently.However,the complex multistage coupling between drive cables and passive joints in CDRM leads to a challenging dynamic model with difficult parameter identification,complicating the efforts to achieve accurate modeling and control.To address these challenges,this paper proposes a dynamic modeling and adaptive control approach tailored for CDRM systems.A multilevel kinematic model of the cable-driven redundant manipulator is presented,and a screw theory is employed to represent the cable tension and cable contact forces as spatial wrenches,which are equivalently mapped to joint torque using the principle of virtual work.This approach simplifies the mapping process while maintaining the integrity of the dynamic model.A recursive method is used to compute cable tension section-by-section for enhancing the efficiency of inverse dynamics calculations and meeting the high-frequency demands of the controller,thereby avoiding large matrix operations.An adaptive control method is proposed building on this foundation,which involves the design of a dynamic parameter adaptive controller in the joint space to simplify the linearization process of the dynamic equations along with a closed-loop controller that incorporates motor parameters in the driving space.This approach improves the control accuracy and dynamic performance of the CDRM under dynamic uncertainties.The accuracy and computational efficiency of the dynamic model are validated through simulations,and the effectiveness of the proposed control method is demonstrated through control tests.This paper presents a dynamic modeling and adaptive control approach for CDRM to enhance accuracy and performance under dynamic uncertainties.展开更多
Delay aware routing is now widely used to provide efficient network transmission. However, for newly developing or developed mobile communication networks(MCN), only limited delay data can be obtained. In such a netwo...Delay aware routing is now widely used to provide efficient network transmission. However, for newly developing or developed mobile communication networks(MCN), only limited delay data can be obtained. In such a network, the delay is with epistemic uncertainty, which makes the traditional routing scheme based on deterministic theory or probability theory not applicable. Motivated by this problem, the MCN with epistemic uncertainty is first summarized as a dynamic uncertain network based on uncertainty theory, which is widely applied to model epistemic uncertainties. Then by modeling the uncertain end-toend delay, a new delay bounded routing scheme is proposed to find the path with the maximum belief degree that satisfies the delay threshold for the dynamic uncertain network. Finally, a lowEarth-orbit satellite communication network(LEO-SCN) is used as a case to verify the effectiveness of our routing scheme. It is first modeled as a dynamic uncertain network, and then the delay bounded paths with the maximum belief degree are computed and compared under different delay thresholds.展开更多
Understanding the rheology of bentonite suspensions is crucial for ensuring the safety of engineering practices.However,the rheological mechanisms of bentonite remain unclear due to the limitations of conventional exp...Understanding the rheology of bentonite suspensions is crucial for ensuring the safety of engineering practices.However,the rheological mechanisms of bentonite remain unclear due to the limitations of conventional experimental techniques,particularly in assessing the microscopic interactions between clay particles and their impact on rheological properties.In this paper,the rheological behaviors of Namontmorillonite were studied with a focus on interparticle interactions.Both equilibrium molecular dynamics(MD)and non-equilibrium MD simulations were conducted to understand the physical properties of Na-montmorillonite under zero shear and various shear rates,respectively.The interaction between two parallel clay particles was determined in simulations,indicating that the classical Darjaguin-Landau-Verwey-Overbeek(DLVO)theory underestimates the interactions for a small separation distance.Na-montmorillonite exhibits a typical shear thinning behavior under shearing.However,as water content increases,it begins to behave more like liquid water.The yield stress of montmorillonite,as determined by the Bingham model,was found to be linearly related to the interaction pressures between clay particles.Besides MD simulations,the microstructure of clay suspension was further quantified using the separation distance and incline angle between non-parallel clay particles.Based on MD results and the quantified clay structure,a model was developed to estimate the yield stress of montmorillonite considering various influence factors,including electrolyte concentration,temperature,and solid fraction.Finally,from a comparison with calculated and experimental data,the results confirm the good performance of the proposed model.These findings provide significant insights for understanding the rheological soil behaviors and evaluating the yield stress of bentonite suspensions.展开更多
A thoroughly mechanistic understanding of the electrochemical CO reduction reaction(eCORR)at the interface is significant for guiding the design of high-performance electrocatalysts.However,unintentionally ignored fac...A thoroughly mechanistic understanding of the electrochemical CO reduction reaction(eCORR)at the interface is significant for guiding the design of high-performance electrocatalysts.However,unintentionally ignored factors or unreasonable settings during mechanism simulations will result in false positive results between theory and experiment.Herein,we computationally identified the dynamic site preference change of CO adsorption with potentials on Cu(100),which was a previously unnoticed factor but significant to potential-dependent mechanistic studies.Combined with the different lateral interactions among adsorbates,we proposed a new C–C coupling mechanism on Cu(100),better explaining the product distribution at different potentials in experimental eCORR.At low potentials(from–0.4 to–0.6 V_(RHE)),the CO forms dominant adsorption on the bridge site,which couples with another attractively aggregated CO to form a C–C bond.At medium potentials(from–0.6 to–0.8 VRHE),the hollow-bound CO becomes dominant but tends to isolate with another adsorbate due to the repulsion,thereby blocking the coupling process.At high potentials(above–0.8 VRHE),the CHO intermediate is produced from the electroreduction of hollow-CO and favors the attraction with another bridge-CO to trigger C–C coupling,making CHO the major common intermediate for C–C bond formation and methane production.We anticipate that our computationally identified dynamic change in site preference of adsorbates with potentials will bring new opportunities for a better understanding of the potential-dependent electrochemical processes.展开更多
Organic semiconductor materials have demonstrated extensive potential in the field of gas sensors due to the advantages including designable chemical structure,tunable physical and chemical properties.Through density ...Organic semiconductor materials have demonstrated extensive potential in the field of gas sensors due to the advantages including designable chemical structure,tunable physical and chemical properties.Through density functional theory(DFT)calculations,researchers can investigate gas sensing mechanisms,optimize,and predict the electronic structures and response characteristics of these materials,and thereby identify candidate materials with promising gas sensing applications for targeted design.This review concentrates on three primary applications of DFT technology in the realm of organic semiconductor-based gas sensors:(1)Investigating the sensing mechanisms by analyzing the interactions between gas molecules and sensing materials through DFT,(2)simulating the dynamic responses of gas molecules,which involves the behavior on the sensing interface using DFT combined with other computational methods to explore adsorption and diffusion processes,and(3)exploring and designing sensitive materials by employing DFT for screening and predicting chemical structures,thereby developing new sensing materials with exceptional performance.Furthermore,this review examines current research outcomes and anticipates the extensive application prospects of DFT technology in the domain of organic semiconductor-based gas sensors.These efforts are expected to provide valuable insights for further indepth exploration of DFT applications in sensor technology,thereby fostering significant advancements and innovations in the field.展开更多
We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implemen...We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.展开更多
The advent of the big data era has presented unprecedented challenges to remedies for personal information infringement in areas such as damage assessment,proof of causation,determination of illegality,fault assessmen...The advent of the big data era has presented unprecedented challenges to remedies for personal information infringement in areas such as damage assessment,proof of causation,determination of illegality,fault assessment,and liability.Traditional tort law is unable to provide a robust response for these challenges,which severely hinders human rights protection in the digital society.The dynamic system theory represents a third path between fixed constitutive elements and general clauses.It both overcomes the rigidity of the“allor-nothing”legal effect evaluation mechanism of the“element-effect”model and avoids the uncertainty of the general clause model.It can effectively enhance the flexibility of the legal system in responding to social changes.In light of this,it is necessary to construct a dynamic foundational evaluation framework for personal information infringement under the guidance of the dynamic system theory.By relying on the dynamic interplay effect of various foundational evaluation elements,this framework can achieve a flexible evaluation of the constitutive elements of liability and the legal effects of liability for personal information infringement.Through this approach,the crisis of personal information infringement in the era of big data can be mitigated,and the realization of personal information rights as digital human rights can be promoted.展开更多
The relation between the normal displacement on the surface of a dynamical elliptical crack and the normal stress over the crack surface was studied. The three dimensional elastodynamic equations and Fourier Laplace...The relation between the normal displacement on the surface of a dynamical elliptical crack and the normal stress over the crack surface was studied. The three dimensional elastodynamic equations and Fourier Laplace transforms are used. Based on the influence function and the inversion of integral transforms, one can find that if the distribution of normal displacement on the surface of a dynamic elliptical crack is a polynomial of degree n in x 1 and x 2 , then the normal pressure acting over the ellipse is also a polynomial P n(x 1,x 2) of the same degree in x 1 and x 2 .展开更多
Eugene Nida’s dynamic equivalence translation theory has become a mainstream in translation theory field, and is found applied in various fields. The paper is to discuss its application in translating foreign film na...Eugene Nida’s dynamic equivalence translation theory has become a mainstream in translation theory field, and is found applied in various fields. The paper is to discuss its application in translating foreign film names.展开更多
The complexity of the kinematics and dynamics of a manipulator makes it necessary to simplify the modeling process.However,the traditional representations cannot achieve this because of the absence of coordinate invar...The complexity of the kinematics and dynamics of a manipulator makes it necessary to simplify the modeling process.However,the traditional representations cannot achieve this because of the absence of coordinate invariance.Therefore,the coordinate invariant method is an important research issue.First,the rigid-body acceleration,the time derivative of the twist,is proved to be a screw,and its physical meaning is explained.Based on the twist and the rigid-body acceleration,the acceleration of the end-effector is expressed as a linear-bilinear form,and the kinematics Hessian matrix of the manipulator（represented by Lie bracket）is deduced.Further,Newton-Euler＇s equation is rewritten as a linear-bilinear form,from which the dynamics Hessian matrix of a rigid body is obtained.The formulae and the dynamics Hessian matrix are proved to be coordinate invariant.Referring to the principle of virtual work,the dynamics Hessian matrix of the parallel manipulator is gotten and the detailed dynamic model is derived.An index of dynamical coupling based on dynamics Hessian matrix is presented.In the end,a foldable parallel manipulator is taken as an example to validate the deduced kinematics and dynamics formulae.The screw theory based method can simplify the kinematics and dynamics of a manipulator,also the corresponding dynamics Hessian matrix can be used to evaluate the dynamical coupling of a manipulator.展开更多
Because the deployable structures are complex multi-loop structures and methods of derivation which lead to simpler kinematic and dynamic equations of motion are the subject of research effort, the kinematics and dyna...Because the deployable structures are complex multi-loop structures and methods of derivation which lead to simpler kinematic and dynamic equations of motion are the subject of research effort, the kinematics and dynamics of deployable structures with scissor-like-elements are presented based on screw theory and the principle of virtual work respectively. According to the geometric characteristic of the deployable structure examined, the basic structural unit is the common scissor-like-element（SLE）. First, a spatial deployable structure, comprised of three SLEs, is defined, and the constraint topology graph is obtained. The equations of motion are then derived based on screw theory and the geometric nature of scissor elements. Second, to develop the dynamics of the whole deployable structure, the local coordinates of the SLEs and the Jacobian matrices of the center of mass of the deployable structure are derived. Then, the equivalent forces are assembled and added in the equations of motion based on the principle of virtual work. Finally, dynamic behavior and unfolded process of the deployable structure are simulated. Its figures of velocity, acceleration and input torque are obtained based on the simulate results. Screw theory not only provides an efficient solution formulation and theory guidance for complex multi-closed loop deployable structures, but also extends the method to solve dynamics of deployable structures. As an efficient mathematical tool, the simper equations of motion are derived based on screw theory.展开更多
In order to increase the precision of flatness control, considering the principle and the measured data of rolling process essence, the theory-intelligent dynamic matrix model of flatness control is established by usi...In order to increase the precision of flatness control, considering the principle and the measured data of rolling process essence, the theory-intelligent dynamic matrix model of flatness control is established by using theory and in-telligent methods synthetically. The network model for rapidly calculating the theory effective matrix is established by the BP network optimized by the particle swarm algorithm. The network model for rapidly calculating the meas- urement effective matrix is established by the RBF network optimized by the cluster algorithm. The flatness control model can track the practical situation of roiling process by on-line selVlearning. The scheme for flatness control quantity calculation is established by combining the theory control matrix and the measurement control matrix. The simulation result indicates that the establishment of theory-intelligent dynamic matrix model of flatness control with stable control process and high precision supplies a new way and method for studying flatness on-line control model.展开更多
基金supported by the National Science Foundation of China (Grant Nos.52279081,and 51839001).
文摘The behaviors of unsteady flow structures and corresponding hydrodynamics for a pitching hydrofoil are investigated numerically and theoretically in the present paper.The aims are to derive the total lift by finite-domain impulse theory for subcavitating flow(σ=8.0)and cavitating flow(σ=3.0),and to quantify the distinct impact of individual vortex structures on the transient lift to appreciate the interplay among cavitation,flow structures,and vortex dynamics.The motion of the hydrofoil is set to pitch up clockwise with an almost constant rate from 0°to 15°and then back to 0°,for the Reynolds number,7.5×105,and the frequency,0.2 Hz,respectively.The results reveal that the presence of cavities delays the migration of the laminar separation bubble(LSB)from the trailing edge(TE)to the leading edge(LE),consequently postponing the hysteresis in the inflection of lift coefficients.The eventual stall under the sub-cavitation regime is the result of LSB bursting.While the instabilities within the leading-edge LSB induce the convection of cavitation-dominated vortices under the cavitation regime instead.Having validated the lift coefficients on the hydrofoil through the finite-domain impulse theory using the standard force expression,the Lamb vector integral emerges as the main contribution to the generation of unsteady lift.Moreover,the typical vortices’contributions to the transient lift during dynamic stall are accurately quantified.The analysis indicates that the clockwise leading-edge vortex(−LEV)contributes positively,while the counterclockwise trailing-edge vortex(+TEV)contributes negatively.The negative influence becomes particularly pronounced after reaching the peak of total lift,as the shedding of the concentrated wake vortex precipitates a sharp decline due to a predominant negative lift contribution from the TEV region.Generally,the vortices’contribution is relatively modest in sub-cavitating flow,but it is notably more significant in the context of incipient cavitating flow.
基金supported by National Key Research and Development Program of China under Grant 2024YFE0210800National Natural Science Foundation of China under Grant 62495062Beijing Natural Science Foundation under Grant L242017.
文摘The Dynamical Density Functional Theory(DDFT)algorithm,derived by associating classical Density Functional Theory(DFT)with the fundamental Smoluchowski dynamical equation,describes the evolution of inhomo-geneous fluid density distributions over time.It plays a significant role in studying the evolution of density distributions over time in inhomogeneous systems.The Sunway Bluelight II supercomputer,as a new generation of China’s developed supercomputer,possesses powerful computational capabilities.Porting and optimizing industrial software on this platform holds significant importance.For the optimization of the DDFT algorithm,based on the Sunway Bluelight II supercomputer and the unique hardware architecture of the SW39000 processor,this work proposes three acceleration strategies to enhance computational efficiency and performance,including direct parallel optimization,local-memory constrained optimization for CPEs,and multi-core groups collaboration and communication optimization.This method combines the characteristics of the program’s algorithm with the unique hardware architecture of the Sunway Bluelight II supercomputer,optimizing the storage and transmission structures to achieve a closer integration of software and hardware.For the first time,this paper presents Sunway-Dynamical Density Functional Theory(SW-DDFT).Experimental results show that SW-DDFT achieves a speedup of 6.67 times within a single-core group compared to the original DDFT implementation,with six core groups(a total of 384 CPEs),the maximum speedup can reach 28.64 times,and parallel efficiency can reach 71%,demonstrating excellent acceleration performance.
文摘The feasibility of using a problem-dependent method to solve systems of second order ODEs is corroborated by an eigen-based theory and a methodology to develop such a numerical method is constructed.The key steps of this methodology are to decouple a system of ODEs of second order into a set of uncoupled ODEs of second order;next,an eigen-dependent method is proposed to approximate the solution of each uncoupled ODE of second order.It is vital to transform all eigen-dependent methods to a problem-dependent method to bypass an Eigen analysis.The development of an eigen-dependent method plays a key role in this methodology so that slow eigenmodes can be accurately integrated while there is no instability or excessive amplitude growth in fast eigenmodes.This can explain why a problem-dependent method can simultaneously combine the explicitness of each step and A-stability.Consequently,huge computational efforts can be saved for solving nonlinear stiff problems.A new family of problem-dependent methods is developed in this work so that the feasibility of the proposed methodology can be affirmed.It has almost the same performance as that of the HHT-αmethod.However,it can save more than 99.5%of CPU demand in approximating a solution for a system of 1000 nonlinear second order ODEs.
基金supported by the National Natural Science Foundation of China(Grant Nos.12274472,12494594,12494591,and 92165204)National Key Research and Development Program of China(Grant No.2022YFA1402802)+2 种基金Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices(Grant No.2022B1212010008)Guangdong Fundamental Research Center for Magnetoelectric Physics(Grant No.2024B0303390001)Guangdong Provincial Quantum Science Strategic Initiative(Grant No.GDZX2401010)。
文摘We investigate the interplay between the pseudogap state and d-wave superconductivity in the two-dimensional doped Hubbard model by employing an eight-site cluster dynamical mean-field theory method.By tuning electron hopping parameters,the strong-coupling pseudogap in the two-dimensional Hubbard model can be either enhanced or suppressed in the doped Mott insulator regime.We find that in underdoped cases,the closing of pseudogap leads to a significant enhancement of superconductivity,indicating competition between the two in the underdoped regime.In contrast,at large dopings,suppressing the pseudogap is accompanied by a concurrent decrease in the superconducting transition temperature Tc,which can be attributed to a reduction in antiferromagnetic correlations behind both the pseudogap and superconductivity.We elucidate this evolving relationship between pseudogap and superconductivity across different doping regimes.
基金Supported by the National Natural Science Foundation of China(12272248,11972241)。
文摘The canonical transformation and Poisson theory of dynamical systems with exponential,power-law,and logarithmic non-standard Lagrangians are studied,respectively.The criterion equations of canonical transformation are established,and four basic forms of canonical transformations are given.The dynamic equations with non-standard Lagrangians admit Lie algebraic structure.From this,we es-tablish the Poisson theory,which makes it possible to find new conservation laws through known conserved quantities.Some examples are put forward to demonstrate the use of the theory and verify its effectiveness.
基金supported by the National Nature Science Foundation of China(71771201,72531009,71973001)the USTC Research Funds of the Double First-Class Initiative(FSSF-A-240202).
文摘Social interaction with peer pressure is widely studied in social network analysis.Game theory can be utilized to model dynamic social interaction,and one class of game network models assumes that people’s decision payoff functions hinge on individual covariates and the choices of their friends.However,peer pressure would be misidentified and induce a non-negligible bias when incomplete covariates are involved in the game model.For this reason,we develop a generalized constant peer effects model based on homogeneity structure in dynamic social networks.The new model can effectively avoid bias through homogeneity pursuit and can be applied to a wider range of scenarios.To estimate peer pressure in the model,we first present two algorithms based on the initialize expand merge method and the polynomial-time twostage method to estimate homogeneity parameters.Then we apply the nested pseudo-likelihood method and obtain consistent estimators of peer pressure.Simulation evaluations show that our proposed methodology can achieve desirable and effective results in terms of the community misclassification rate and parameter estimation error.We also illustrate the advantages of our model in the empirical analysis when compared with a benchmark model.
基金supported by the Natural Science Foundation of Xiamen,China(3502Z202472001)the National Natural Science Foundation of China(22402163,22021001,21925404,T2293692,and 22361132532).
文摘The structure of water and proton transfer under nanoscale confinement has garnered significant attention due to its crucial role in elucidating various phenomena across multiple scientific disciplines.However,there remains a lack of consensus on fundamental properties such as diffusion behavior and the nature of hydrogen bonding in confined environments.In this work,we investigated the influence of confinement on proton transfer in water confined within graphene sheets at various spacings by ab initio molecule dynamic and multiscale analysis with time evolution of structural properties,graph theory and persistent homology.We found that reducing the graphene interlayer distance while maintaining water density close to that of bulk water leads to a decrease in proton transfer frequency.In contrast,reducing the interlayer distance without maintaining bulk-like water density results in an increase in proton transfer frequency.This difference is mainly due to the confinement conditions:when density is unchanged,the hydrogen bond network remains similar with significant layering,while compressive stress that increases density leads to a more planar hydrogen bond network,promoting faster proton transfer.Our findings elucidate the complex relationship between confinement and proton transfer dynamics,with implications for understanding proton transport in confined environments,relevant to energy storage and material design.
基金supported by Carnegie Canada and Natural Sciences and Engineering Research Council of Canada(NSERC)support from the U.S.Department of Energy(DOE),Office of Science,Basic Energy Sciences,under Award No.DESC0020683。
文摘The recent discovery of type-Ⅶboron-carbon clathrates with calculated superconducting transition temperatures approaching~100 K has sparked interest in exploring new conventional superconductors that may be stabilized at ambient pressure.The electronic structure of the clathrate is highly tunable based on the ability to substitute different metal atoms within the cages,which may also be large enough to host small molecules.Here we introduce molecular hydrogen(H_(2))within the clathrate cages and investigate its impact on electron-phonon coupling interactions and the superconducting transition temperature(T_(c)).Our approach involves combining molecular hydrogen with the new diamond-like covalent framework,resulting in a hydrogen-encapsulated clathrate,(H_(2))B_(3)C_(3).A notable characteristic of(H_(2))B_(3)C_(3)is the dynamic behavior of the H_(2)molecules,which exhibit nearly free rotations within the B-C cages,resulting in a dynamic structure that remains cubic on average.The static structure of(H_(2))B_(3)C_(3)(a snapshot in its dynamic trajectory)is calculated to be dynamically stable at ambient and low pressures.Topological analysis of the electron density reveals weak van der Waals interactions between molecular hydrogen and the B-C cages,marginally influencing the electronic structure of the material.The electron count and electronic structure calculations indicate that(H_(2))B_(3)C_(3)is a hole conductor,in which H_(2)molecules donate a portion of their valence electron density to the metallic cage framework.Electron-phonon coupling calculation using the Migdal-Eliashberg theory predicts that(H_(2))B_(3)C_(3)possesses a T_(c) of 46 K under ambient pressure.These results indicate potential for additional light-element substitutions within the type-Ⅶclathrate framework and suggest the possibility of molecular hydrogen as a new approach to optimizing the electronic structures of this new class of superconducting materials.
基金Supported by National Natural Science Foundation of China(Grant No.52405040)Research Project of State Key Laboratory of Mechanical System and Vibration(Grant No.MSV202514)。
文摘A cable-driven redundant manipulator(CDRM)characterized by redundant degrees of freedom and a lightweight,slender design can perform tasks in confined and restricted spaces efficiently.However,the complex multistage coupling between drive cables and passive joints in CDRM leads to a challenging dynamic model with difficult parameter identification,complicating the efforts to achieve accurate modeling and control.To address these challenges,this paper proposes a dynamic modeling and adaptive control approach tailored for CDRM systems.A multilevel kinematic model of the cable-driven redundant manipulator is presented,and a screw theory is employed to represent the cable tension and cable contact forces as spatial wrenches,which are equivalently mapped to joint torque using the principle of virtual work.This approach simplifies the mapping process while maintaining the integrity of the dynamic model.A recursive method is used to compute cable tension section-by-section for enhancing the efficiency of inverse dynamics calculations and meeting the high-frequency demands of the controller,thereby avoiding large matrix operations.An adaptive control method is proposed building on this foundation,which involves the design of a dynamic parameter adaptive controller in the joint space to simplify the linearization process of the dynamic equations along with a closed-loop controller that incorporates motor parameters in the driving space.This approach improves the control accuracy and dynamic performance of the CDRM under dynamic uncertainties.The accuracy and computational efficiency of the dynamic model are validated through simulations,and the effectiveness of the proposed control method is demonstrated through control tests.This paper presents a dynamic modeling and adaptive control approach for CDRM to enhance accuracy and performance under dynamic uncertainties.
基金National Natural Science Foundation of China (61773044,62073009)National key Laboratory of Science and Technology on Reliability and Environmental Engineering(WDZC2019601A301)。
文摘Delay aware routing is now widely used to provide efficient network transmission. However, for newly developing or developed mobile communication networks(MCN), only limited delay data can be obtained. In such a network, the delay is with epistemic uncertainty, which makes the traditional routing scheme based on deterministic theory or probability theory not applicable. Motivated by this problem, the MCN with epistemic uncertainty is first summarized as a dynamic uncertain network based on uncertainty theory, which is widely applied to model epistemic uncertainties. Then by modeling the uncertain end-toend delay, a new delay bounded routing scheme is proposed to find the path with the maximum belief degree that satisfies the delay threshold for the dynamic uncertain network. Finally, a lowEarth-orbit satellite communication network(LEO-SCN) is used as a case to verify the effectiveness of our routing scheme. It is first modeled as a dynamic uncertain network, and then the delay bounded paths with the maximum belief degree are computed and compared under different delay thresholds.
基金the financial support provided by the National Science Fund for Distinguished Young Scholars of China(Grant No.42225702)the National Natural Science Fund of China for Excellent Young Scholars Fund(Overseas)+2 种基金Applied Basic Research Programme of Liaoning Province(2023JH2/101300139)Opening fund of State Key Laboratory of Geohazard Prevention and Geoenvironment Protection(Chengdu University of Technology,SKLGP2024K020)Key Laboratory of Earth Fissures Geological Disaster,Ministry of Natural Resources.
文摘Understanding the rheology of bentonite suspensions is crucial for ensuring the safety of engineering practices.However,the rheological mechanisms of bentonite remain unclear due to the limitations of conventional experimental techniques,particularly in assessing the microscopic interactions between clay particles and their impact on rheological properties.In this paper,the rheological behaviors of Namontmorillonite were studied with a focus on interparticle interactions.Both equilibrium molecular dynamics(MD)and non-equilibrium MD simulations were conducted to understand the physical properties of Na-montmorillonite under zero shear and various shear rates,respectively.The interaction between two parallel clay particles was determined in simulations,indicating that the classical Darjaguin-Landau-Verwey-Overbeek(DLVO)theory underestimates the interactions for a small separation distance.Na-montmorillonite exhibits a typical shear thinning behavior under shearing.However,as water content increases,it begins to behave more like liquid water.The yield stress of montmorillonite,as determined by the Bingham model,was found to be linearly related to the interaction pressures between clay particles.Besides MD simulations,the microstructure of clay suspension was further quantified using the separation distance and incline angle between non-parallel clay particles.Based on MD results and the quantified clay structure,a model was developed to estimate the yield stress of montmorillonite considering various influence factors,including electrolyte concentration,temperature,and solid fraction.Finally,from a comparison with calculated and experimental data,the results confirm the good performance of the proposed model.These findings provide significant insights for understanding the rheological soil behaviors and evaluating the yield stress of bentonite suspensions.
文摘A thoroughly mechanistic understanding of the electrochemical CO reduction reaction(eCORR)at the interface is significant for guiding the design of high-performance electrocatalysts.However,unintentionally ignored factors or unreasonable settings during mechanism simulations will result in false positive results between theory and experiment.Herein,we computationally identified the dynamic site preference change of CO adsorption with potentials on Cu(100),which was a previously unnoticed factor but significant to potential-dependent mechanistic studies.Combined with the different lateral interactions among adsorbates,we proposed a new C–C coupling mechanism on Cu(100),better explaining the product distribution at different potentials in experimental eCORR.At low potentials(from–0.4 to–0.6 V_(RHE)),the CO forms dominant adsorption on the bridge site,which couples with another attractively aggregated CO to form a C–C bond.At medium potentials(from–0.6 to–0.8 VRHE),the hollow-bound CO becomes dominant but tends to isolate with another adsorbate due to the repulsion,thereby blocking the coupling process.At high potentials(above–0.8 VRHE),the CHO intermediate is produced from the electroreduction of hollow-CO and favors the attraction with another bridge-CO to trigger C–C coupling,making CHO the major common intermediate for C–C bond formation and methane production.We anticipate that our computationally identified dynamic change in site preference of adsorbates with potentials will bring new opportunities for a better understanding of the potential-dependent electrochemical processes.
基金supported by National Natural Science Foundation of China(Nos.92263109 and 61904188)the Shanghai Rising-Star Program(No.22QA1410400)。
文摘Organic semiconductor materials have demonstrated extensive potential in the field of gas sensors due to the advantages including designable chemical structure,tunable physical and chemical properties.Through density functional theory(DFT)calculations,researchers can investigate gas sensing mechanisms,optimize,and predict the electronic structures and response characteristics of these materials,and thereby identify candidate materials with promising gas sensing applications for targeted design.This review concentrates on three primary applications of DFT technology in the realm of organic semiconductor-based gas sensors:(1)Investigating the sensing mechanisms by analyzing the interactions between gas molecules and sensing materials through DFT,(2)simulating the dynamic responses of gas molecules,which involves the behavior on the sensing interface using DFT combined with other computational methods to explore adsorption and diffusion processes,and(3)exploring and designing sensitive materials by employing DFT for screening and predicting chemical structures,thereby developing new sensing materials with exceptional performance.Furthermore,this review examines current research outcomes and anticipates the extensive application prospects of DFT technology in the domain of organic semiconductor-based gas sensors.These efforts are expected to provide valuable insights for further indepth exploration of DFT applications in sensor technology,thereby fostering significant advancements and innovations in the field.
文摘We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.
基金the“Application of the Dynamic System Theory in the Determination of Infringement Liability for Immaterial Personality Rights in the Civil Code”(Project Approval Number 2022MFXH006)a project of the young scholar research program of the Civil Law Society of CLS in 2022。
文摘The advent of the big data era has presented unprecedented challenges to remedies for personal information infringement in areas such as damage assessment,proof of causation,determination of illegality,fault assessment,and liability.Traditional tort law is unable to provide a robust response for these challenges,which severely hinders human rights protection in the digital society.The dynamic system theory represents a third path between fixed constitutive elements and general clauses.It both overcomes the rigidity of the“allor-nothing”legal effect evaluation mechanism of the“element-effect”model and avoids the uncertainty of the general clause model.It can effectively enhance the flexibility of the legal system in responding to social changes.In light of this,it is necessary to construct a dynamic foundational evaluation framework for personal information infringement under the guidance of the dynamic system theory.By relying on the dynamic interplay effect of various foundational evaluation elements,this framework can achieve a flexible evaluation of the constitutive elements of liability and the legal effects of liability for personal information infringement.Through this approach,the crisis of personal information infringement in the era of big data can be mitigated,and the realization of personal information rights as digital human rights can be promoted.
文摘The relation between the normal displacement on the surface of a dynamical elliptical crack and the normal stress over the crack surface was studied. The three dimensional elastodynamic equations and Fourier Laplace transforms are used. Based on the influence function and the inversion of integral transforms, one can find that if the distribution of normal displacement on the surface of a dynamic elliptical crack is a polynomial of degree n in x 1 and x 2 , then the normal pressure acting over the ellipse is also a polynomial P n(x 1,x 2) of the same degree in x 1 and x 2 .
文摘Eugene Nida’s dynamic equivalence translation theory has become a mainstream in translation theory field, and is found applied in various fields. The paper is to discuss its application in translating foreign film names.
基金Supported by National Natural Science Foundation of China(Grant Nos.51375420,51105322)
文摘The complexity of the kinematics and dynamics of a manipulator makes it necessary to simplify the modeling process.However,the traditional representations cannot achieve this because of the absence of coordinate invariance.Therefore,the coordinate invariant method is an important research issue.First,the rigid-body acceleration,the time derivative of the twist,is proved to be a screw,and its physical meaning is explained.Based on the twist and the rigid-body acceleration,the acceleration of the end-effector is expressed as a linear-bilinear form,and the kinematics Hessian matrix of the manipulator（represented by Lie bracket）is deduced.Further,Newton-Euler＇s equation is rewritten as a linear-bilinear form,from which the dynamics Hessian matrix of a rigid body is obtained.The formulae and the dynamics Hessian matrix are proved to be coordinate invariant.Referring to the principle of virtual work,the dynamics Hessian matrix of the parallel manipulator is gotten and the detailed dynamic model is derived.An index of dynamical coupling based on dynamics Hessian matrix is presented.In the end,a foldable parallel manipulator is taken as an example to validate the deduced kinematics and dynamics formulae.The screw theory based method can simplify the kinematics and dynamics of a manipulator,also the corresponding dynamics Hessian matrix can be used to evaluate the dynamical coupling of a manipulator.
基金Supported by National Natural Science Foundation of China(Grant No.51175422)
文摘Because the deployable structures are complex multi-loop structures and methods of derivation which lead to simpler kinematic and dynamic equations of motion are the subject of research effort, the kinematics and dynamics of deployable structures with scissor-like-elements are presented based on screw theory and the principle of virtual work respectively. According to the geometric characteristic of the deployable structure examined, the basic structural unit is the common scissor-like-element（SLE）. First, a spatial deployable structure, comprised of three SLEs, is defined, and the constraint topology graph is obtained. The equations of motion are then derived based on screw theory and the geometric nature of scissor elements. Second, to develop the dynamics of the whole deployable structure, the local coordinates of the SLEs and the Jacobian matrices of the center of mass of the deployable structure are derived. Then, the equivalent forces are assembled and added in the equations of motion based on the principle of virtual work. Finally, dynamic behavior and unfolded process of the deployable structure are simulated. Its figures of velocity, acceleration and input torque are obtained based on the simulate results. Screw theory not only provides an efficient solution formulation and theory guidance for complex multi-closed loop deployable structures, but also extends the method to solve dynamics of deployable structures. As an efficient mathematical tool, the simper equations of motion are derived based on screw theory.
基金Item Sponsored by National High-Tech Research and Development Project of China(2009AA04Z143)Natural Science Foundation of Hebei Province of China(E2006001038)Hebei Provincial Science and Technology Project of China(10212101D)
文摘In order to increase the precision of flatness control, considering the principle and the measured data of rolling process essence, the theory-intelligent dynamic matrix model of flatness control is established by using theory and in-telligent methods synthetically. The network model for rapidly calculating the theory effective matrix is established by the BP network optimized by the particle swarm algorithm. The network model for rapidly calculating the meas- urement effective matrix is established by the RBF network optimized by the cluster algorithm. The flatness control model can track the practical situation of roiling process by on-line selVlearning. The scheme for flatness control quantity calculation is established by combining the theory control matrix and the measurement control matrix. The simulation result indicates that the establishment of theory-intelligent dynamic matrix model of flatness control with stable control process and high precision supplies a new way and method for studying flatness on-line control model.
