This paper deals with the numerical solutions of two-dimensional(2D)semi-linear reaction-diffusion equations(SLRDEs)with piecewise continuous argument(PCA)in reaction term.A high-order compact difference method called...This paper deals with the numerical solutions of two-dimensional(2D)semi-linear reaction-diffusion equations(SLRDEs)with piecewise continuous argument(PCA)in reaction term.A high-order compact difference method called Ⅰ-type basic scheme is developed for solving the equations and it is proved under the suitable conditions that this method has the computational accuracy O(τ^(2)+h_(x)^(4)+h_(y)^(4)),where τ,h_(x )and h_(y) are the calculation stepsizes of the method in t-,x-and y-direction,respectively.With the above method and Newton linearized technique,a Ⅱ-type basic scheme is also suggested.Based on the both basic schemes,the corresponding Ⅰ-and Ⅱ-type alternating direction implicit(ADI)schemes are derived.Finally,with a series of numerical experiments,the computational accuracy and efficiency of the four numerical schemes are further illustrated.展开更多
The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti...The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.展开更多
Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between th...Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.展开更多
Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely orien...Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.展开更多
Two types of carbides M23C6 and M7C3 precipitate orderly as carbon concentration in a high Cr-Ni austenitic steel increases during carburization process. The mathematical model that describes diffusion of carbon and t...Two types of carbides M23C6 and M7C3 precipitate orderly as carbon concentration in a high Cr-Ni austenitic steel increases during carburization process. The mathematical model that describes diffusion of carbon and the precipitation of M23C6 and M7C3 has been studied. A criterion to judge when the transformation of M23C6 to M7C3 is over and M7C3 precipitates directly has been given in simulated calculation. By applying the model, the carburization of HK40 steel has been calculated by means of finite difference computation techniques. The pack carburization tests for the HK40 steel have been carried out at 1273 K. The comparison between the experimental and the calculated results show acceptable agreement.展开更多
Complexity phenomena like dynamic and static patterns, order from disorder, chaos and catastrophe were simulated by the application of 2-D reaction-diffusion CNN of two state variables and two diffusion coefficients t...Complexity phenomena like dynamic and static patterns, order from disorder, chaos and catastrophe were simulated by the application of 2-D reaction-diffusion CNN of two state variables and two diffusion coefficients transformed from Zhabotinksii model. They revealed somehow the mechanism of hydrothermal ore-forming processes, and answered several questions about the onset of ore forming.展开更多
Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a s...Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a suitable approach to predict the rockburst tendency at the preliminary stage becomes very important.In this study,an integrated methodology combining 3D initial stress inversion and rockburst tendency prediction was developed and subsequently applied to a case study of the Sangzhuling Tunnel on the Sichuan–Tibet Railway.The numerical modelling involved inverting the initial stress field using a multiple linear regression method.The tunnel excavation was simulated separately by FDM and DEM,based on a stress boundary condition from the inverted stress field.The comparative analysis demonstrates that the rockburst ratio calculated using DEM(76.70%)exhibits a slight increase compared to FDM(75.38%),and the rockburst location is consistent with the actual situation.This suggests that DEM is more suitable for simulating the stress redistribution during excavation in a jointed rock mass.The numerical simulation combined with the deviatoric stress approach effectively predicts rockburst tendency,meeting the engineering requirements.Despite its limitations,numerical simulation remains a reliable method for predicting rock bursts.展开更多
The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the ...The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the factors controlling their development remain subjects of debate.This paper,based on seismic profile analysis,employs physical simulation experiments to establish a'wedge'type subduction model.The study explores the influence of the initial wedge angle,horizontal sand layer thickness,and the presence or absence of a decollement layer on the structural styles of the thrust wedge.Experimental results indicate that as the initial wedge angle decreases from 11°to 8°,the lateral growth of the thrust wedge increases,whereas vertical growth diminishes.When the horizontal sand layer thickness is reduced from 4.5 cm to 3.0 cm,the spacing between the frontal thrusts decreases and the number of thrust faults increases.Both lateral and vertical growth are relatively reduced,resulting in a smaller thrust wedge.When a decollement layer is present,the structural style exhibits layered deformation.The decollement layer constrains the development of back thrusts and promotes the localized formation of frontal thrusts.In conclusion,the imbricate thrust faults at the frontal edge of the Makran accretionary wedge are primarily controlled by the characteristics of the wedge itself and the presence of the decollement layer.展开更多
Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mec...Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale.In this work,AlCoCrFeNi2.1 alloy is taken as the research object.The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations.The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent,meanwhile,the indentation force of[110]single crystal is the lowest at the elastic-plastic transition point,and that for[100]single crystal is the lowest in plastic deformation stage.Compared with FCC,the stress for B2 single crystals at the elastic-plastic transition point is higher.However,more deformation systems such as stacking faults,twins and dislocation loops are activated in FCC single crystal during the plastic deformation process,resulting in higher indentation force.For composites,the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation.When indenter penetrates heterogeneous interface,the significantly increased deformation system in FCC phase leads to a significant increase in indentation force.The mechanical behaviors and deformation mechanisms depend on the component single crystal.When the thickness of the component layer is less than 15 nm,the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force.The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.展开更多
The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical b...The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical behavior of a polystyrene-polybutadiene-polystyrene(SBS)matrix with CNTs of different aspect ratios using hybrid particle-field molecular dynamics simulations.Structural factor analysis of the nanocomposites indicated that CNTs with higher aspect ratios promoted the transition of the SBS matrix from a bicontinuous to a lamellar phase.The resistor network algorithm method showed that the electrical conductivity of SBS and CNTs nanocomposites was influenced by the interplay between the CNTs aspect ratios,concentrations,and domain sizes of the triblock copolymer SBS.Our research sheds light on the relationship between CNTs dispersion and the electrical behavior of SBS/CNTs nanocomposites,guiding the engineering of materials to achieve desired electrical properties through the modulation of CNTs aspect ratios and tailored sizing of triblock copolymer domains.展开更多
To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stabil...To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency.展开更多
A new type of localized oscillatory pattern is presented in a two-layer coupled reaction-diffusion system under conditions in which no Hopf instability can be discerned in either layer.The transitions from stationary ...A new type of localized oscillatory pattern is presented in a two-layer coupled reaction-diffusion system under conditions in which no Hopf instability can be discerned in either layer.The transitions from stationary patterns to asynchronous and synchronous oscillatory patterns are obtained.A novel method based on decomposing coupled systems into two associated subsystems has been proposed to elucidate the mechanism of formation of oscillating patterns.Linear stability analysis of the associated subsystems reveals that the Turing pattern in one layer induces the other layer locally,undergoes a supercritical Hopf bifurcation and gives rise to localized oscillations.It is found that the sizes and positions of oscillations are determined by the spatial distribution of the Turing patterns.When the size is large,localized traveling waves such as spirals and targets emerge.These results may be useful for deeper understanding of pattern formation in complex systems,particularly multilayered systems.展开更多
Accurately predicting the mechanical behavior of pure metals at different radiation doses and prescribing the microstructure evolutions,such as the dislocation structures,remain challenging.This work introduces a 3D h...Accurately predicting the mechanical behavior of pure metals at different radiation doses and prescribing the microstructure evolutions,such as the dislocation structures,remain challenging.This work introduces a 3D hybrid numerical simulation scheme that integrates finite element(FE)and finite difference(FD)modules.The FE module is used to implement the crystal plasticity model,while the FD module is used to solve the reaction-diffusion model regarding dislocation nucleation and transportation.Our hybrid model successfully replicates the mechanical behavior of pristine Cu single crystals and provides details of dislocation cell structures that agree with the experimental observation.Furthermore,the model effectively reflects the irradiation hardening effects for Cu single crystals and demonstrates the formation of dislocation channels and shear band type of strain localization.Our work offers an effective approach for predicting the mechanical responses and the safety evaluation of pure metals in extreme working conditions.展开更多
Dengue is a mosquito-borne disease that is rampant worldwide,with up to 70%of cases reported to be asymptomatic during epidemics.In this paper,a reaction-diffusion dengue model with asymptomatic carrier transmission i...Dengue is a mosquito-borne disease that is rampant worldwide,with up to 70%of cases reported to be asymptomatic during epidemics.In this paper,a reaction-diffusion dengue model with asymptomatic carrier transmission is investigated.We aim to study the existence,nonexistence and minimum wave speed of traveling wave solutions to the model.The results show that the existence and nonexistence of traveling wave solutions are fully determined by the threshold values,which are,the basic reproduction number R0 and critical wave speed c^(*)>0.Specifically,when R0>1 and the wave speed c≥c^(*),the existence of the traveling wave solution is obtained by using Schauder's fixed point theorem and Lyapunov functional.It is proven that the model has no nontrivial traveling wave solutions for R0≤1 or R0>1 and 0<c<c^(*)by employing comparison principle and limit theory.As a consequence,we conclude that the critical wave speed c^(*)is the minimum wave speed of the model.Finally,numerical simulations are carried out to illustrate the effects of several important parameters on the minimum wave speed.展开更多
In this paper,we prove the existence of martingale solutions of a class of stochastic equations with a monotone drift of polynomial growth of arbitrary order and a continuous diffusion term with superlinear growth.Bot...In this paper,we prove the existence of martingale solutions of a class of stochastic equations with a monotone drift of polynomial growth of arbitrary order and a continuous diffusion term with superlinear growth.Both the nonlinear drift and diffusion terms are not required to be locally Lipschitz continuous.We then apply the abstract result to establish the existence of martingale solutions of the fractional stochastic reaction-diffusion equation with polynomial drift driven by a superlinear noise.The pseudo-monotonicity techniques and the Skorokhod-Jakubowski representation theorem in a topological space are used to pass to the limit of a sequence of approximate solutions defined by the Galerkin method.展开更多
In this paper, we consider the existence of pullback random exponential attractor for non-autonomous random reaction-diffusion equation driven by nonlinear colored noise defined onR^(N) . The key steps of the proof ar...In this paper, we consider the existence of pullback random exponential attractor for non-autonomous random reaction-diffusion equation driven by nonlinear colored noise defined onR^(N) . The key steps of the proof are the tails estimate and to demonstrate the Lipschitz continuity and random squeezing property of the solution for the equation defined on R^(N) .展开更多
Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)mole...Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)molecular dynamics(MD)simulation offers a microscopic angle to view the self-assembly of BCPs.Although some molecular details are sacrificed during CG processes,this method exhibits remarkable computational efficiency.In this study,a comprehensive CG model for polystyrene-block-poly(2-vinylpyridine),PS-b-P2VP,one of the most extensively studied BCPs for its high Flory-Huggins interaction parameter,is constructed,with parameters optimized using target values derived from all-atom MD simulations.The CG model precisely coincides with various classical self-assembling morphologies observed in experimental studies,matching the theoretical phase diagrams.Moreover,the conformational asymmetry of the experimental phase diagram is also clearly revealed by our simulation results,and the phase boundaries obtained from simulations are highly consistent with experimental results.The CG model is expected to extend to simulate the self-assembly behaviors of other BCPs in addition to PS-b-P2VP,thus increasing understanding of the microphase separation of BCPs from the molecular level.展开更多
This paper investigates global solutions and long-time dynamics for the stochastic reaction-diffusion equation du=(Δu+f(u)+g(x,t))dt+σ(u)dW on a bounded domain,where the drift term f(u),with polynomial growth rate ...This paper investigates global solutions and long-time dynamics for the stochastic reaction-diffusion equation du=(Δu+f(u)+g(x,t))dt+σ(u)dW on a bounded domain,where the drift term f(u),with polynomial growth rate β,is strongly dissipative and the diffusion term σ(u)has growth rate γ,satisfying β+1>2γ.Under this condition,we establish the existence,uniqueness,and regularity of solutions in Bochner spaces.Our analysis relies only on weak monotonicity conditions and requires no further growth restrictions on f andσ.Moreover,we prove the existence of a weak mean random attractor for the system.These results offer new insights into the balance mechanism between stochastic perturbations and dissipative effects in superlinear regimes.展开更多
The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope ...The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.展开更多
文摘This paper deals with the numerical solutions of two-dimensional(2D)semi-linear reaction-diffusion equations(SLRDEs)with piecewise continuous argument(PCA)in reaction term.A high-order compact difference method called Ⅰ-type basic scheme is developed for solving the equations and it is proved under the suitable conditions that this method has the computational accuracy O(τ^(2)+h_(x)^(4)+h_(y)^(4)),where τ,h_(x )and h_(y) are the calculation stepsizes of the method in t-,x-and y-direction,respectively.With the above method and Newton linearized technique,a Ⅱ-type basic scheme is also suggested.Based on the both basic schemes,the corresponding Ⅰ-and Ⅱ-type alternating direction implicit(ADI)schemes are derived.Finally,with a series of numerical experiments,the computational accuracy and efficiency of the four numerical schemes are further illustrated.
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
基金financially supported by the National Natural Science Foundation of China(Nos.52173020 and 52573023)。
文摘Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.
基金supported by the National Natural Science Foundation of China (Grant No.11574244 for G.Y.G.)the XJTU Research Fund for AI Science (Grant No.2025YXYC011 for G.Y.G.)the Hong Kong Global STEM Professorship Scheme (for X.C.Z.)。
文摘Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.
基金This work was supported by the National Natural Science Foundation of China under grant No.50071016.
文摘Two types of carbides M23C6 and M7C3 precipitate orderly as carbon concentration in a high Cr-Ni austenitic steel increases during carburization process. The mathematical model that describes diffusion of carbon and the precipitation of M23C6 and M7C3 has been studied. A criterion to judge when the transformation of M23C6 to M7C3 is over and M7C3 precipitates directly has been given in simulated calculation. By applying the model, the carburization of HK40 steel has been calculated by means of finite difference computation techniques. The pack carburization tests for the HK40 steel have been carried out at 1273 K. The comparison between the experimental and the calculated results show acceptable agreement.
文摘Complexity phenomena like dynamic and static patterns, order from disorder, chaos and catastrophe were simulated by the application of 2-D reaction-diffusion CNN of two state variables and two diffusion coefficients transformed from Zhabotinksii model. They revealed somehow the mechanism of hydrothermal ore-forming processes, and answered several questions about the onset of ore forming.
基金financially supported by the State Key Laboratory of Geohazard Prevention and Geoenvironment Protection(Chengdu University of Technology)(Grant No.SKLGP2020Z007)。
文摘Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a suitable approach to predict the rockburst tendency at the preliminary stage becomes very important.In this study,an integrated methodology combining 3D initial stress inversion and rockburst tendency prediction was developed and subsequently applied to a case study of the Sangzhuling Tunnel on the Sichuan–Tibet Railway.The numerical modelling involved inverting the initial stress field using a multiple linear regression method.The tunnel excavation was simulated separately by FDM and DEM,based on a stress boundary condition from the inverted stress field.The comparative analysis demonstrates that the rockburst ratio calculated using DEM(76.70%)exhibits a slight increase compared to FDM(75.38%),and the rockburst location is consistent with the actual situation.This suggests that DEM is more suitable for simulating the stress redistribution during excavation in a jointed rock mass.The numerical simulation combined with the deviatoric stress approach effectively predicts rockburst tendency,meeting the engineering requirements.Despite its limitations,numerical simulation remains a reliable method for predicting rock bursts.
基金the National Natural Science Foundation of China(No.42076069)。
文摘The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the factors controlling their development remain subjects of debate.This paper,based on seismic profile analysis,employs physical simulation experiments to establish a'wedge'type subduction model.The study explores the influence of the initial wedge angle,horizontal sand layer thickness,and the presence or absence of a decollement layer on the structural styles of the thrust wedge.Experimental results indicate that as the initial wedge angle decreases from 11°to 8°,the lateral growth of the thrust wedge increases,whereas vertical growth diminishes.When the horizontal sand layer thickness is reduced from 4.5 cm to 3.0 cm,the spacing between the frontal thrusts decreases and the number of thrust faults increases.Both lateral and vertical growth are relatively reduced,resulting in a smaller thrust wedge.When a decollement layer is present,the structural style exhibits layered deformation.The decollement layer constrains the development of back thrusts and promotes the localized formation of frontal thrusts.In conclusion,the imbricate thrust faults at the frontal edge of the Makran accretionary wedge are primarily controlled by the characteristics of the wedge itself and the presence of the decollement layer.
基金supported by the Natural Science Foundation of Hebei Province(E2024209052)the Youth Scholars Promotion Plan of North China University of Science and Technology(QNTJ202307).
文摘Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale.In this work,AlCoCrFeNi2.1 alloy is taken as the research object.The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations.The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent,meanwhile,the indentation force of[110]single crystal is the lowest at the elastic-plastic transition point,and that for[100]single crystal is the lowest in plastic deformation stage.Compared with FCC,the stress for B2 single crystals at the elastic-plastic transition point is higher.However,more deformation systems such as stacking faults,twins and dislocation loops are activated in FCC single crystal during the plastic deformation process,resulting in higher indentation force.For composites,the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation.When indenter penetrates heterogeneous interface,the significantly increased deformation system in FCC phase leads to a significant increase in indentation force.The mechanical behaviors and deformation mechanisms depend on the component single crystal.When the thickness of the component layer is less than 15 nm,the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force.The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.
基金financially supported by the National Natural Science Foundation of China(Nos.52273019,62173065,22133002,22273031,and 12274056)Fundamental Research Funds for the Central Universities(No.04442024074)+2 种基金NationalKey R&D Program of China(No.2022YFB3707300)Beijing Natural Science Foundation(No.4242040)Scientific Research Funds Project of Liaoning Provincial Department of Education(No.LJKZ0034)。
文摘The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical behavior of a polystyrene-polybutadiene-polystyrene(SBS)matrix with CNTs of different aspect ratios using hybrid particle-field molecular dynamics simulations.Structural factor analysis of the nanocomposites indicated that CNTs with higher aspect ratios promoted the transition of the SBS matrix from a bicontinuous to a lamellar phase.The resistor network algorithm method showed that the electrical conductivity of SBS and CNTs nanocomposites was influenced by the interplay between the CNTs aspect ratios,concentrations,and domain sizes of the triblock copolymer SBS.Our research sheds light on the relationship between CNTs dispersion and the electrical behavior of SBS/CNTs nanocomposites,guiding the engineering of materials to achieve desired electrical properties through the modulation of CNTs aspect ratios and tailored sizing of triblock copolymer domains.
文摘To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.12275065,12275064,12475203)the Natural Science Foundation of Hebei Province(Grant Nos.A2021201010 and A2024201020)+3 种基金Interdisciplinary Research Program of Natural Science of Hebei University(Grant No.DXK202108)Hebei Provincial Central Government Guiding Local Science and Technology Development Funds(Grant No.236Z1501G)Scientific Research and Innovation Team Foundation of Hebei University(Grant No.IT2023B03)the Excellent Youth Research Innovation Team of Hebei University(Grant No.QNTD202402)。
文摘A new type of localized oscillatory pattern is presented in a two-layer coupled reaction-diffusion system under conditions in which no Hopf instability can be discerned in either layer.The transitions from stationary patterns to asynchronous and synchronous oscillatory patterns are obtained.A novel method based on decomposing coupled systems into two associated subsystems has been proposed to elucidate the mechanism of formation of oscillating patterns.Linear stability analysis of the associated subsystems reveals that the Turing pattern in one layer induces the other layer locally,undergoes a supercritical Hopf bifurcation and gives rise to localized oscillations.It is found that the sizes and positions of oscillations are determined by the spatial distribution of the Turing patterns.When the size is large,localized traveling waves such as spirals and targets emerge.These results may be useful for deeper understanding of pattern formation in complex systems,particularly multilayered systems.
基金supported by the National Natural Science Foundation of China(Grant Nos.12325202,12172005,and 11988102)。
文摘Accurately predicting the mechanical behavior of pure metals at different radiation doses and prescribing the microstructure evolutions,such as the dislocation structures,remain challenging.This work introduces a 3D hybrid numerical simulation scheme that integrates finite element(FE)and finite difference(FD)modules.The FE module is used to implement the crystal plasticity model,while the FD module is used to solve the reaction-diffusion model regarding dislocation nucleation and transportation.Our hybrid model successfully replicates the mechanical behavior of pristine Cu single crystals and provides details of dislocation cell structures that agree with the experimental observation.Furthermore,the model effectively reflects the irradiation hardening effects for Cu single crystals and demonstrates the formation of dislocation channels and shear band type of strain localization.Our work offers an effective approach for predicting the mechanical responses and the safety evaluation of pure metals in extreme working conditions.
基金supported by the National Natural Science Foundation of China(12271317,11871316)。
文摘Dengue is a mosquito-borne disease that is rampant worldwide,with up to 70%of cases reported to be asymptomatic during epidemics.In this paper,a reaction-diffusion dengue model with asymptomatic carrier transmission is investigated.We aim to study the existence,nonexistence and minimum wave speed of traveling wave solutions to the model.The results show that the existence and nonexistence of traveling wave solutions are fully determined by the threshold values,which are,the basic reproduction number R0 and critical wave speed c^(*)>0.Specifically,when R0>1 and the wave speed c≥c^(*),the existence of the traveling wave solution is obtained by using Schauder's fixed point theorem and Lyapunov functional.It is proven that the model has no nontrivial traveling wave solutions for R0≤1 or R0>1 and 0<c<c^(*)by employing comparison principle and limit theory.As a consequence,we conclude that the critical wave speed c^(*)is the minimum wave speed of the model.Finally,numerical simulations are carried out to illustrate the effects of several important parameters on the minimum wave speed.
文摘In this paper,we prove the existence of martingale solutions of a class of stochastic equations with a monotone drift of polynomial growth of arbitrary order and a continuous diffusion term with superlinear growth.Both the nonlinear drift and diffusion terms are not required to be locally Lipschitz continuous.We then apply the abstract result to establish the existence of martingale solutions of the fractional stochastic reaction-diffusion equation with polynomial drift driven by a superlinear noise.The pseudo-monotonicity techniques and the Skorokhod-Jakubowski representation theorem in a topological space are used to pass to the limit of a sequence of approximate solutions defined by the Galerkin method.
基金supported by the NSFC(12271141)supported by the Fundamental Research Funds for the Central Universities(B240205026)the Postgraduate Research and Practice Innovation Program of Jiangsu Province(KYCX24_0821).
文摘In this paper, we consider the existence of pullback random exponential attractor for non-autonomous random reaction-diffusion equation driven by nonlinear colored noise defined onR^(N) . The key steps of the proof are the tails estimate and to demonstrate the Lipschitz continuity and random squeezing property of the solution for the equation defined on R^(N) .
基金supported by the National Natural Science Foundation of China(22438005,22108117).
文摘Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)molecular dynamics(MD)simulation offers a microscopic angle to view the self-assembly of BCPs.Although some molecular details are sacrificed during CG processes,this method exhibits remarkable computational efficiency.In this study,a comprehensive CG model for polystyrene-block-poly(2-vinylpyridine),PS-b-P2VP,one of the most extensively studied BCPs for its high Flory-Huggins interaction parameter,is constructed,with parameters optimized using target values derived from all-atom MD simulations.The CG model precisely coincides with various classical self-assembling morphologies observed in experimental studies,matching the theoretical phase diagrams.Moreover,the conformational asymmetry of the experimental phase diagram is also clearly revealed by our simulation results,and the phase boundaries obtained from simulations are highly consistent with experimental results.The CG model is expected to extend to simulate the self-assembly behaviors of other BCPs in addition to PS-b-P2VP,thus increasing understanding of the microphase separation of BCPs from the molecular level.
基金supported by the National Natural Science Foundation of China(No.12271399)the Fundamental Research Funds for the Central Universities(No.3122025090)。
文摘This paper investigates global solutions and long-time dynamics for the stochastic reaction-diffusion equation du=(Δu+f(u)+g(x,t))dt+σ(u)dW on a bounded domain,where the drift term f(u),with polynomial growth rate β,is strongly dissipative and the diffusion term σ(u)has growth rate γ,satisfying β+1>2γ.Under this condition,we establish the existence,uniqueness,and regularity of solutions in Bochner spaces.Our analysis relies only on weak monotonicity conditions and requires no further growth restrictions on f andσ.Moreover,we prove the existence of a weak mean random attractor for the system.These results offer new insights into the balance mechanism between stochastic perturbations and dissipative effects in superlinear regimes.
基金Funded by the National Natural Science Foundation of China Academy of Engineering Physics and Jointly Setup"NSAF"Joint Fund(No.U1430119)。
文摘The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.
