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
This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation, stress transmission, and mechanical properties in poly(p-phenylene terephthalamide) fibers under uniaxial tension. Th...This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation, stress transmission, and mechanical properties in poly(p-phenylene terephthalamide) fibers under uniaxial tension. The results indicate that the dislocation propagates and the stress transfers not only along the fiber axis but also between adjacent molecular chains through hydrogen bonds, demonstrating their influence on the yield behavior. As the degree of polymerization increases, breakage of covalent bonds and interchain slippage contribute to the yield of fibers together. This work provides theoretical guidance for the design and manufacturing of high-performance fibers.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
We investigate dynamical quantum phase transitions(DQPTs)in Marko-vian open quantum systems using a variational quantum simulation(VQS)algorithm based on quantum state diffusion(QSD).This approach reformulates the Lin...We investigate dynamical quantum phase transitions(DQPTs)in Marko-vian open quantum systems using a variational quantum simulation(VQS)algorithm based on quantum state diffusion(QSD).This approach reformulates the Lindblad master equation as an ensemble of pure-state trajectories,enabling efficient simula-tion of dissipative quantum dynam-ics with effectively reduced quantum resources.Focusing on the one-di-mensional transverse-field Ising mod-el(TFIM),we simulate quench dynamics under both local and global Lindblad dissipation.The QSD-VQS algorithm accurately captures the nonanalytic cusps in the Loschmidt rate function,and reveals their modulation by dissipation strength and system size.Notably,DQPTs are gradually suppressed under strong local dissipation,while they persist under strong global dissipation due to collective environmental effects.Benchmarking against exact Lindblad solutions confirms the high accuracy and scalability of our method.展开更多
This article uses TM images in 1999 and 2006 in Dahua County,selects the driving factors having great impact on urban land use change,and conducts data processing using GIS software.It then uses CLUE-S model to simula...This article uses TM images in 1999 and 2006 in Dahua County,selects the driving factors having great impact on urban land use change,and conducts data processing using GIS software.It then uses CLUE-S model to simulate land use change pattern in 2006,and uses land use map in 2006 to test the simulation results.The results show that the simulation achieves good effect,indicating that we can use CLUE-S model to simulate the future urban land use change in karst areas,to provide scientific decision-making support for sustainable development of land use.展开更多
UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechani...UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechanical properties are unclear.Molecular dynamics simulations are valuable but often limited by computational constraints.Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers.We used Packmol and Polyply methodologies to construct PE systems,with Polyply reproducing more reasonable properties of UHMWPE fibers.Additionally,tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight.Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching,thus increasing breaking strength.Combining simulations with machine learning,we found that orientation has the most significant impact on Young's modulus,contributing 60%,and molecular weight plays the most crucial role in determining the breaking strength,accounting for 65%.This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.展开更多
We incorporate a non-Markovian feedback mechanism into the simulated bifurcation method for dynamical solvers addressing combinatorial optimization problems.By reinjecting a portion of dissipated kinetic energy into e...We incorporate a non-Markovian feedback mechanism into the simulated bifurcation method for dynamical solvers addressing combinatorial optimization problems.By reinjecting a portion of dissipated kinetic energy into each spin in a history-dependent and trajectory-informed manner,the method effectively suppresses early freezing induced by inelastic boundaries and enhances the system's ability to explore complex energy landscapes.Numerical results on the maximum cut(MAX-CUT)instances of fully connected Sherrington–Kirkpatrick(SK)spin glass models,including the 2000-spin K_(2000)benchmark,demonstrate that the non-Markovian algorithm significantly improves both solution quality and convergence speed.Tests on randomly generated SK instances with 100 to 1000 spins further indicate favorable scalability and substantial gains in computational efficiency.Moreover,the proposed scheme is well suited for massively parallel hardware implementations,such as field-programmable gate arrays,providing a practical and scalable approach for solving large-scale combinatorial optimization problems.展开更多
The ability to accurately predict urban traffic flows is crucial for optimising city operations.Consequently,various methods for forecasting urban traffic have been developed,focusing on analysing historical data to u...The ability to accurately predict urban traffic flows is crucial for optimising city operations.Consequently,various methods for forecasting urban traffic have been developed,focusing on analysing historical data to understand complex mobility patterns.Deep learning techniques,such as graph neural networks(GNNs),are popular for their ability to capture spatio-temporal dependencies.However,these models often become overly complex due to the large number of hyper-parameters involved.In this study,we introduce Dynamic Multi-Graph Spatial-Temporal Graph Neural Ordinary Differential Equation Networks(DMST-GNODE),a framework based on ordinary differential equations(ODEs)that autonomously discovers effective spatial-temporal graph neural network(STGNN)architectures for traffic prediction tasks.The comparative analysis of DMST-GNODE and baseline models indicates that DMST-GNODE model demonstrates superior performance across multiple datasets,consistently achieving the lowest Root Mean Square Error(RMSE)and Mean Absolute Error(MAE)values,alongside the highest accuracy.On the BKK(Bangkok)dataset,it outperformed other models with an RMSE of 3.3165 and an accuracy of 0.9367 for a 20-min interval,maintaining this trend across 40 and 60 min.Similarly,on the PeMS08 dataset,DMST-GNODE achieved the best performance with an RMSE of 19.4863 and an accuracy of 0.9377 at 20 min,demonstrating its effectiveness over longer periods.The Los_Loop dataset results further emphasise this model’s advantage,with an RMSE of 3.3422 and an accuracy of 0.7643 at 20 min,consistently maintaining superiority across all time intervals.These numerical highlights indicate that DMST-GNODE not only outperforms baseline models but also achieves higher accuracy and lower errors across different time intervals and datasets.展开更多
As coal mining depth increases,the combined effects of high stress,mining stress,and fault structures make dynamic impact hazards more frequent.The reproduction of dynamic impact phenomena is basis for studying their ...As coal mining depth increases,the combined effects of high stress,mining stress,and fault structures make dynamic impact hazards more frequent.The reproduction of dynamic impact phenomena is basis for studying their occurrence patterns and control mechanisms.Physical simulation test represents an efficacious methodology.However,there is currently a lack of simulation devices that can effectively simulate two types of dynamic impact phenomena,including high stress and fault slip dynamic impact.To solve aforementioned issues,the physical simulation test system for dynamic impact in deep roadways developed by authors is employed to carry out comparative tests of high stress and fault slip dynamic impact.The phenomena of high stress and fault slip dynamic impact are reproduced successfully.A comparative analysis is conducted on dynamic phenomena,stress evolution,roadway deformation,and support force.The high stress dynamic impact roadway instability mode,which is characterized by the release of high energy accompanied by symmetric damage,and the fault slip dynamic impact roadway instability mode,which is characterized by the propagation of unilateral stress waves accompanied by asymmetric damage,are clarified.On the basis,the differentiated control concepts for different types of dynamic impact in deep roadways are proposed.展开更多
Objective To evaluate the antibacterial potential of bioactive compounds from Persicaria hydropiper(L.)(P.hydropiper)against bacterial virulence proteins through molecular docking(MD)and experimental validation.Method...Objective To evaluate the antibacterial potential of bioactive compounds from Persicaria hydropiper(L.)(P.hydropiper)against bacterial virulence proteins through molecular docking(MD)and experimental validation.Methods Six bioactive compounds from P.hydropiper were investigated:catechin(CAT1),hyperin(HYP1),ombuin(OMB1),pinosylvin(PSV1),quercetin 3-sulfate(QSF1),and scutellarein(SCR1).Their binding affinities and potential binding pockets were assessed through MD against four bacterial target proteins with Protein Data Bank identifiers(PDB IDs):topoisomerase IV from Escherichia coli(E.coli)(PDB ID:3FV5),Staphylococcus aureus(S.aureus)gyrase ATPase binding domain(PDB ID:3U2K),CviR from Chromobacterium violaceum(C.violaceum)(PDB ID:3QP1),and glycosyl hydrolase from Pseudomonas aeruginosa(P.aeruginosa)(PDB ID:5BX9).Molecular dynamics simulations(MDS)were performed on the most promising compound-protein complexes for 50 nanoseconds(ns).Drug-likeness was evaluated using Lipinski's Rule of Five(RO5),followed by absorption,distribution,metabolism,excretion,and toxicity(ADMET)analysis using SwissADME and pkCSM web servers.Antibacterial activity was evaluated through disc diffusion assays,testing both individual compounds and combinations with conventional antibiotics[cefotaxime(CTX1,30μg/disc),ceftazidime(CAZ1,30μg/disc),and piperacillin(PIP1,100μg/disc)].Results MD revealed strong binding affinity(ranging from-9.3 to-5.9 kcal/mol)for all compounds,with CAT1 showing exceptional binding to 3QP1(-9.3 kcal/mol)and 5BX9(-8.4 kcal/mol).MDS confirmed the stability of CAT1-protein complexes with binding free energies of-84.71 kJ/mol(5BX9-CAT1)and-95.59 kJ/mol(3QP1-CAT1).Five compounds(CAT1,SCR1,PSV1,OMB1,and QSF1)complied with Lipinski's RO5 and showed favorable ADMET profiles.All compounds were non-carcinogenic,with CAT1 classified in the lowest toxicity class(VI).In antibacterial assays,CAT1 demonstrated significant activity against both gram-positive bacteria[Streptococcus pneumoniae(S.pneumoniae),S.aureus,and Bacillus cereus(B.cereus)][zone diameter of inhibition(ZDI):10-22 mm]and gram-negative bacteria[Acinetobacter baumannii(A.baumannii),E.coli,and P.aeruginosa](ZDI:14-27 mm).Synergistic effects were observed when CAT1 was combined with antibiotics and the growth inhibitory indices(GII)was 0.69-1.00.Conclusion P.hydropiper bioactive compounds,particularly CAT1,show promising antibacterial potential through multiple mechanisms,including direct inhibition of bacterial virulence proteins and synergistic activity with conventional antibiotics.The favorable pharmacological properties and low toxicity profiles support their potential development as therapeutic agents against bacterial infections.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
Increasing evidence showed that histone deacetylase 6(HDAC6)dysfunction is directly associated with the onset and progression of various diseases,especially cancers,making the development of HDAC6-targeted anti-tumor ...Increasing evidence showed that histone deacetylase 6(HDAC6)dysfunction is directly associated with the onset and progression of various diseases,especially cancers,making the development of HDAC6-targeted anti-tumor agents a research hotspot.In this study,artificial intelligence(AI)technology and molecular simulation strategies were fully integrated to construct an efficient and precise drug screening pipeline,which combined Voting strategy based on compound-protein interaction(CPI)prediction models,cascade molecular docking,and molecular dynamic(MD)simulations.The biological potential of the screened compounds was further evaluated through enzymatic and cellular activity assays.Among the identified compounds,Cmpd.18 exhibited more potent HDAC6 enzyme inhibitory activity(IC_(50)=5.41 nM)than that of tubastatin A(TubA)(IC_(50)=15.11 nM),along with a favorable subtype selectivity profile(selectivity index z 117.23 for HDAC1),which was further verified by the Western blot analysis.Additionally,Cmpd.18 induced G2/M phase arrest and promoted apoptosis in HCT-116 cells,exerting desirable antiproliferative activity(IC_(50)=2.59 mM).Furthermore,based on long-term MD simulation trajectory,the key residues facilitating Cmpd.18's binding were identified by decomposition free energy analysis,thereby elucidating its binding mechanism.Moreover,the representative conformation analysis also indicated that Cmpd.18 could stably bind to the active pocket in an effective conformation,thus demonstrating the potential for in-depth research of the 2-(2-phenoxyethyl)pyridazin-3(2H)-one scaffold.展开更多
The high-speed winding spindle employs a flexible support system incorporating rubber O-rings.By precisely configuring the structural parameters and the number of the O-rings,the spindle can stably surpass its critica...The high-speed winding spindle employs a flexible support system incorporating rubber O-rings.By precisely configuring the structural parameters and the number of the O-rings,the spindle can stably surpass its critical speed points and maintain operational stability across the entire working speed range.However,the support stiffness and damping of rubber O-rings exhibit significant nonlinear frequency dependence.Conventional experimental methods for deriving equivalent stiffness and damping,based on the principle of the forced non-resonance method,require fabricating custom setups for each O-ring specification and conducting vibration tests at varying frequencies,resulting in low efficiency and high costs.This study proposes a hybrid simulation-experimental method for dynamic parameter identification.Firstly,the frequency-dependent dynamic parameters of a specific O-ring support system are experimentally obtained.Subsequently,a corresponding parametric finite element model is established to simulate and solve the equivalent elastic modulus and equivalent stiffness-damping coefficient of this O-ring support system.Ultimately,after iterative simulation,the simulated and experimental results achieve a 99.7%agreement.The parametric finite element model developed herein can directly simulate and inversely estimate frequency-dependent dynamic parameters for O-rings of different specifications but identical elastic modulus.展开更多
Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies ...Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies between 1 keV and 150 keV.The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes.The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries,which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases.The direction of PKA can affect the formation and diffusion pathways of defects.When the PKA direction is perpendicular to the grain boundary,defects preferentially form near the grain boundary regions;by contrast,defects are more inclined to form in the interior of the grains.These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials.展开更多
Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for...Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for simulating solvation structures.However,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental observations.Although some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been limited.Our CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization description.Previous empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization effects.Building on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile electrolytes.Our experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation structures.This work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.展开更多
The performance and efficiency of hydraulic excavators heavily depend on the design and optimization of their working devices.The working device,which consists of the boom,arm,and bucket,plays a crucial role in determ...The performance and efficiency of hydraulic excavators heavily depend on the design and optimization of their working devices.The working device,which consists of the boom,arm,and bucket,plays a crucial role in determining the machine's digging capacity,stability,and overall operational efficiency.This paper presents a comprehensive study on the dynamics simulation and optimization of hydraulic excavator working devices.The paper outlines the fundamental principles of dynamic modeling,incorporating multi-body dynamics and hydraulic system analysis.It further explores various simulation techniques to evaluate the performance of the working device under varying operational conditions,including load and hydraulic system effects.The study also addresses performance optimization,focusing on multi-objective optimization methods that balance multiple factors such as energy efficiency,speed,and load capacity.Additionally,the paper discusses key factors influencing performance,such as mechanical design,material properties,and operational conditions.The results of the dynamic simulations and optimization analyses demonstrate potential improvements in operational efficiency and system stability,providing a valuable framework for the design and enhancement of hydraulic excavator working devices.展开更多
Eu^(2+)doped fluorosilicate glass-ceramics containing BaF_(2) nanocrystals have high potential as spectral conversion materials for organic solar cells.However,it is difficult to realize the efficient design of BaF_(2...Eu^(2+)doped fluorosilicate glass-ceramics containing BaF_(2) nanocrystals have high potential as spectral conversion materials for organic solar cells.However,it is difficult to realize the efficient design of BaF_(2):Eu^(2+)doped fluorosilicate glass and to vividly observe the glass microstructure in experiment through traditional trial-and-error glass preparation method.BaF_(2):Eu^(2+)doped fluorosilicate glassceramics with high transparency,and high photoluminescence(PL)performance were predicted,designed and prepared via molecular dynamics(MD)simulation method.By MD simulation prediction,self-organized nanocrystallization was realized to inhibit the abnormal growth of nanocrystals due to[AlO_(4)]tetrahedra formed in the fluoride-oxide interface.The introduction of NaF reduces the effective phonon energy of the glass because Na+will prompt Al^(3+)to migrate from the fluoride phase to the silicate phase and interface.The local environment of Eu^(2+)is optimized by predicting the doping concentration of EuF_(3) and 2 mol%EuF3 is the best concentration in this work.Glass-ceramics sample GC2Eu as spectral conversion layer was successfully applied on organic solar cells to obtain more available visible phonons with a high photoelectric conversion efficiency(PCE).This work confirms the guidance of molecular dynamics simulation methods for fluorosilicate glasses design.展开更多
In the production process of silicone sealant,mineral oil is used to replace methyl silicone oil plasticizer in silicone sealant to reduce costs and increase efficiency.However,the silicone sealant content in mineral ...In the production process of silicone sealant,mineral oil is used to replace methyl silicone oil plasticizer in silicone sealant to reduce costs and increase efficiency.However,the silicone sealant content in mineral oil is prone to premature aging,which significantly reduces the mechanical properties of the silicone sealant and severely affects its service life.At the same time,there are few reports on the simulation research of the performance of silicone sealant.In this study,three mixed system models of crosslinking silicone sealant/plasticizer are constructed by the molecular dynamics simulationmethod,and the effect of three influencing factors,namely,crosslinking degree of silicone sealant,plasticizer content and external temperature on the mechanical properties of silicone sealant system is analyzed.The results show that at room temperature,the mechanical properties of the silicone sealant system are enhanced with the increase of its crosslinking degree;At a high crosslinking degree,with the increase of plasticizer content,themechanical properties of the silicone sealant system show an overall decreasing trend.When the methyl silicone oil in the range of 20%,themechanical properties of the silicone sealant appeared tobe a small degree of enhancement;As the temperature increases,the doped mineral oil mechanical properties of silicone sealant declined significantly,while doped with methyl silicone oil silicone sealant and doped with double-ended vinyl silicone oil silicone sealant mechanical properties have better heat resistance.It will provide scientific theoretical guidance for improving and predicting the mechanical properties of silicone sealant.展开更多
Stimuli-responsive polymers capable of rapidly altering their chain conformation in response to external stimuli exhibit broad applica-tion prospects.Experiments have shown that pressure plays a pivotal role in regula...Stimuli-responsive polymers capable of rapidly altering their chain conformation in response to external stimuli exhibit broad applica-tion prospects.Experiments have shown that pressure plays a pivotal role in regulating the microscopic chain conformation of polymers in mixed solvents,and one notable finding is that increasing the pressure can lead to the vanishing of the co-nonsolvency effect.However,the mecha-nisms underlying this phenomenon remain unclear.In this study,we systematically investigated the influence of pressure on the co-nonsolvency effect of single-chain and multi-chain homopolymers in binary mixed good-solvent systems using molecular dynamics simulations.Our results show that the co-nonsolvency-induced chain conformation transition and aggregation behavior significantly depend on pressure in allsingle-chain and multi-chain systems.In single-chain systems,at low pressures,the polymer chain maintains a collapsed state over a wide range of co-solvent fractions(x-range)owing to the co-nonsolvency effect.As the pressure increases,the x-range of the collapsed state gradually narrows,ac-companied by a progressive expansion of the chain.In multichain systems,polymer chains assemble into approximately spherical aggregates over a broad x-range at low pressures owing to the co-nonsolvency effect.Increasing the pressure reduces the x-range for forming aggregates and leads to the formation of loose aggregates or even to a state of dispersed chains at some x-range.These findings indicate that increasing the pressure can weaken or even offset the co-nonsolvency effect in some x-range,which is in good agreement with the experimental observations.Quantitative analysis of the radial density distributions and radial distribution functions reveals that,with increasing pressure,(1)the densities of both polymers and co-solvent molecules within aggregates decrease,while that of the solvent molecule increases;and(2)the effective interac-tions between the polymer and the co-solvent weaken,whereas those between the polymer and solvent strengthen.This enhances the incorpo-ration of solvent molecules within the chains,thereby weakening or even suppressing the chain aggregation.Our study not only elucidates the regulatory mechanism of pressure on the microscopic chain conformations and aggregation behaviors of polymers,but also may provide theo-retical guidance for designing smart polymericmaterials based on mixed solvents.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
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financially supported by the National Natural Science Foundation of China(Nos.22473105 and 22341302).
文摘This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation, stress transmission, and mechanical properties in poly(p-phenylene terephthalamide) fibers under uniaxial tension. The results indicate that the dislocation propagates and the stress transfers not only along the fiber axis but also between adjacent molecular chains through hydrogen bonds, demonstrating their influence on the yield behavior. As the degree of polymerization increases, breakage of covalent bonds and interchain slippage contribute to the yield of fibers together. This work provides theoretical guidance for the design and manufacturing of high-performance fibers.
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supported by the National Natural Science Foundation of China(Nos.22273122,T2350009)the Guangdong Provincial Natural Science Foundation(No.2024A1515011504)computational resources and services provided by the national supercomputer center in Guangzhou.
文摘We investigate dynamical quantum phase transitions(DQPTs)in Marko-vian open quantum systems using a variational quantum simulation(VQS)algorithm based on quantum state diffusion(QSD).This approach reformulates the Lindblad master equation as an ensemble of pure-state trajectories,enabling efficient simula-tion of dissipative quantum dynam-ics with effectively reduced quantum resources.Focusing on the one-di-mensional transverse-field Ising mod-el(TFIM),we simulate quench dynamics under both local and global Lindblad dissipation.The QSD-VQS algorithm accurately captures the nonanalytic cusps in the Loschmidt rate function,and reveals their modulation by dissipation strength and system size.Notably,DQPTs are gradually suppressed under strong local dissipation,while they persist under strong global dissipation due to collective environmental effects.Benchmarking against exact Lindblad solutions confirms the high accuracy and scalability of our method.
文摘This article uses TM images in 1999 and 2006 in Dahua County,selects the driving factors having great impact on urban land use change,and conducts data processing using GIS software.It then uses CLUE-S model to simulate land use change pattern in 2006,and uses land use map in 2006 to test the simulation results.The results show that the simulation achieves good effect,indicating that we can use CLUE-S model to simulate the future urban land use change in karst areas,to provide scientific decision-making support for sustainable development of land use.
基金financially supported by the National Natural Science Foundation of China(Nos.52303298 and 52233002)。
文摘UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechanical properties are unclear.Molecular dynamics simulations are valuable but often limited by computational constraints.Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers.We used Packmol and Polyply methodologies to construct PE systems,with Polyply reproducing more reasonable properties of UHMWPE fibers.Additionally,tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight.Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching,thus increasing breaking strength.Combining simulations with machine learning,we found that orientation has the most significant impact on Young's modulus,contributing 60%,and molecular weight plays the most crucial role in determining the breaking strength,accounting for 65%.This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.
基金supported by the National Key Research and Development Program of China(Grant No.2024YFA1408500)the National Natural Science Foundation of China(Grant Nos.12174028 and 12574115)the Open Fund of the State Key Laboratory of Spintronics Devices and Technologies(Grant No.SPL-2408)。
文摘We incorporate a non-Markovian feedback mechanism into the simulated bifurcation method for dynamical solvers addressing combinatorial optimization problems.By reinjecting a portion of dissipated kinetic energy into each spin in a history-dependent and trajectory-informed manner,the method effectively suppresses early freezing induced by inelastic boundaries and enhances the system's ability to explore complex energy landscapes.Numerical results on the maximum cut(MAX-CUT)instances of fully connected Sherrington–Kirkpatrick(SK)spin glass models,including the 2000-spin K_(2000)benchmark,demonstrate that the non-Markovian algorithm significantly improves both solution quality and convergence speed.Tests on randomly generated SK instances with 100 to 1000 spins further indicate favorable scalability and substantial gains in computational efficiency.Moreover,the proposed scheme is well suited for massively parallel hardware implementations,such as field-programmable gate arrays,providing a practical and scalable approach for solving large-scale combinatorial optimization problems.
文摘The ability to accurately predict urban traffic flows is crucial for optimising city operations.Consequently,various methods for forecasting urban traffic have been developed,focusing on analysing historical data to understand complex mobility patterns.Deep learning techniques,such as graph neural networks(GNNs),are popular for their ability to capture spatio-temporal dependencies.However,these models often become overly complex due to the large number of hyper-parameters involved.In this study,we introduce Dynamic Multi-Graph Spatial-Temporal Graph Neural Ordinary Differential Equation Networks(DMST-GNODE),a framework based on ordinary differential equations(ODEs)that autonomously discovers effective spatial-temporal graph neural network(STGNN)architectures for traffic prediction tasks.The comparative analysis of DMST-GNODE and baseline models indicates that DMST-GNODE model demonstrates superior performance across multiple datasets,consistently achieving the lowest Root Mean Square Error(RMSE)and Mean Absolute Error(MAE)values,alongside the highest accuracy.On the BKK(Bangkok)dataset,it outperformed other models with an RMSE of 3.3165 and an accuracy of 0.9367 for a 20-min interval,maintaining this trend across 40 and 60 min.Similarly,on the PeMS08 dataset,DMST-GNODE achieved the best performance with an RMSE of 19.4863 and an accuracy of 0.9377 at 20 min,demonstrating its effectiveness over longer periods.The Los_Loop dataset results further emphasise this model’s advantage,with an RMSE of 3.3422 and an accuracy of 0.7643 at 20 min,consistently maintaining superiority across all time intervals.These numerical highlights indicate that DMST-GNODE not only outperforms baseline models but also achieves higher accuracy and lower errors across different time intervals and datasets.
基金supported by the National Natural Science Foundation of China(Nos.U24A2088,42177130,42277174,and 42477166).
文摘As coal mining depth increases,the combined effects of high stress,mining stress,and fault structures make dynamic impact hazards more frequent.The reproduction of dynamic impact phenomena is basis for studying their occurrence patterns and control mechanisms.Physical simulation test represents an efficacious methodology.However,there is currently a lack of simulation devices that can effectively simulate two types of dynamic impact phenomena,including high stress and fault slip dynamic impact.To solve aforementioned issues,the physical simulation test system for dynamic impact in deep roadways developed by authors is employed to carry out comparative tests of high stress and fault slip dynamic impact.The phenomena of high stress and fault slip dynamic impact are reproduced successfully.A comparative analysis is conducted on dynamic phenomena,stress evolution,roadway deformation,and support force.The high stress dynamic impact roadway instability mode,which is characterized by the release of high energy accompanied by symmetric damage,and the fault slip dynamic impact roadway instability mode,which is characterized by the propagation of unilateral stress waves accompanied by asymmetric damage,are clarified.On the basis,the differentiated control concepts for different types of dynamic impact in deep roadways are proposed.
基金Research Grants of Senior Research Fellowship in favor of first author(Gloak Majumdar)from Council of Scientific and Industrial Research(CSIR,New Delhi,Government of India)(CSIR-SRF)with Award No.09/1151/(0008)2020-EMR-I.
文摘Objective To evaluate the antibacterial potential of bioactive compounds from Persicaria hydropiper(L.)(P.hydropiper)against bacterial virulence proteins through molecular docking(MD)and experimental validation.Methods Six bioactive compounds from P.hydropiper were investigated:catechin(CAT1),hyperin(HYP1),ombuin(OMB1),pinosylvin(PSV1),quercetin 3-sulfate(QSF1),and scutellarein(SCR1).Their binding affinities and potential binding pockets were assessed through MD against four bacterial target proteins with Protein Data Bank identifiers(PDB IDs):topoisomerase IV from Escherichia coli(E.coli)(PDB ID:3FV5),Staphylococcus aureus(S.aureus)gyrase ATPase binding domain(PDB ID:3U2K),CviR from Chromobacterium violaceum(C.violaceum)(PDB ID:3QP1),and glycosyl hydrolase from Pseudomonas aeruginosa(P.aeruginosa)(PDB ID:5BX9).Molecular dynamics simulations(MDS)were performed on the most promising compound-protein complexes for 50 nanoseconds(ns).Drug-likeness was evaluated using Lipinski's Rule of Five(RO5),followed by absorption,distribution,metabolism,excretion,and toxicity(ADMET)analysis using SwissADME and pkCSM web servers.Antibacterial activity was evaluated through disc diffusion assays,testing both individual compounds and combinations with conventional antibiotics[cefotaxime(CTX1,30μg/disc),ceftazidime(CAZ1,30μg/disc),and piperacillin(PIP1,100μg/disc)].Results MD revealed strong binding affinity(ranging from-9.3 to-5.9 kcal/mol)for all compounds,with CAT1 showing exceptional binding to 3QP1(-9.3 kcal/mol)and 5BX9(-8.4 kcal/mol).MDS confirmed the stability of CAT1-protein complexes with binding free energies of-84.71 kJ/mol(5BX9-CAT1)and-95.59 kJ/mol(3QP1-CAT1).Five compounds(CAT1,SCR1,PSV1,OMB1,and QSF1)complied with Lipinski's RO5 and showed favorable ADMET profiles.All compounds were non-carcinogenic,with CAT1 classified in the lowest toxicity class(VI).In antibacterial assays,CAT1 demonstrated significant activity against both gram-positive bacteria[Streptococcus pneumoniae(S.pneumoniae),S.aureus,and Bacillus cereus(B.cereus)][zone diameter of inhibition(ZDI):10-22 mm]and gram-negative bacteria[Acinetobacter baumannii(A.baumannii),E.coli,and P.aeruginosa](ZDI:14-27 mm).Synergistic effects were observed when CAT1 was combined with antibiotics and the growth inhibitory indices(GII)was 0.69-1.00.Conclusion P.hydropiper bioactive compounds,particularly CAT1,show promising antibacterial potential through multiple mechanisms,including direct inhibition of bacterial virulence proteins and synergistic activity with conventional antibiotics.The favorable pharmacological properties and low toxicity profiles support their potential development as therapeutic agents against bacterial infections.
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funded by Central Guidance on Local Science and Technology Development Fund of Hebei Province,China(Grant No.:226Z2605G)the Key Project from Hebei Provincial Department of Science and Technology,China(Grant No.:21372601D)+6 种基金Graduate Student Innovation Grant Program of Hebei Medical University,China(Grant No.:XCXZZB202303)Science Research Project of Hebei Education Department,China(Grant Nos.:BJ2025046,and CYZD202501)Program for Young Scientists in the Field of Natural Science of Hebei Medical University,China(Program Nos.:CYCZ2023010,CYCZ2023011,CYQD2021011,CYQD2021015 and CYQD2023012)Traditional Chinese Medicine Administration Project of Hebei Province,China(Project No.:2025427)National Natural Science Foundation of China(Grant No.:32100771)the Hebei Provincial Medical Science Research Project Plan,China(Project Nos.:20240241 and 20220200)Shijiazhuang Science and Technology Bureau,China(Grant Nos.:241200487A,and 07202204).
文摘Increasing evidence showed that histone deacetylase 6(HDAC6)dysfunction is directly associated with the onset and progression of various diseases,especially cancers,making the development of HDAC6-targeted anti-tumor agents a research hotspot.In this study,artificial intelligence(AI)technology and molecular simulation strategies were fully integrated to construct an efficient and precise drug screening pipeline,which combined Voting strategy based on compound-protein interaction(CPI)prediction models,cascade molecular docking,and molecular dynamic(MD)simulations.The biological potential of the screened compounds was further evaluated through enzymatic and cellular activity assays.Among the identified compounds,Cmpd.18 exhibited more potent HDAC6 enzyme inhibitory activity(IC_(50)=5.41 nM)than that of tubastatin A(TubA)(IC_(50)=15.11 nM),along with a favorable subtype selectivity profile(selectivity index z 117.23 for HDAC1),which was further verified by the Western blot analysis.Additionally,Cmpd.18 induced G2/M phase arrest and promoted apoptosis in HCT-116 cells,exerting desirable antiproliferative activity(IC_(50)=2.59 mM).Furthermore,based on long-term MD simulation trajectory,the key residues facilitating Cmpd.18's binding were identified by decomposition free energy analysis,thereby elucidating its binding mechanism.Moreover,the representative conformation analysis also indicated that Cmpd.18 could stably bind to the active pocket in an effective conformation,thus demonstrating the potential for in-depth research of the 2-(2-phenoxyethyl)pyridazin-3(2H)-one scaffold.
基金National Key R&D Program of China(No.2017YFB1304000)Fundamental Research Funds for the Central Universities,China(No.2232023G-05-1)。
文摘The high-speed winding spindle employs a flexible support system incorporating rubber O-rings.By precisely configuring the structural parameters and the number of the O-rings,the spindle can stably surpass its critical speed points and maintain operational stability across the entire working speed range.However,the support stiffness and damping of rubber O-rings exhibit significant nonlinear frequency dependence.Conventional experimental methods for deriving equivalent stiffness and damping,based on the principle of the forced non-resonance method,require fabricating custom setups for each O-ring specification and conducting vibration tests at varying frequencies,resulting in low efficiency and high costs.This study proposes a hybrid simulation-experimental method for dynamic parameter identification.Firstly,the frequency-dependent dynamic parameters of a specific O-ring support system are experimentally obtained.Subsequently,a corresponding parametric finite element model is established to simulate and solve the equivalent elastic modulus and equivalent stiffness-damping coefficient of this O-ring support system.Ultimately,after iterative simulation,the simulated and experimental results achieve a 99.7%agreement.The parametric finite element model developed herein can directly simulate and inversely estimate frequency-dependent dynamic parameters for O-rings of different specifications but identical elastic modulus.
基金Project supported by the National MCF Energy Research and Development Program of China(Grant No.2018YFE0308101)the National Key Research and Development Program of China(Grant No.2018YFB0704000)+1 种基金the Suqian Science and Technology Program(Grant No.K202337)the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(Grant No.23KJD490001).
文摘Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies between 1 keV and 150 keV.The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes.The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries,which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases.The direction of PKA can affect the formation and diffusion pathways of defects.When the PKA direction is perpendicular to the grain boundary,defects preferentially form near the grain boundary regions;by contrast,defects are more inclined to form in the interior of the grains.These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials.
基金supported by the Science and Technology Project of State Grid Corporation of China(5419-202199552A-0-5-ZN).
文摘Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for simulating solvation structures.However,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental observations.Although some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been limited.Our CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization description.Previous empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization effects.Building on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile electrolytes.Our experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation structures.This work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.
文摘The performance and efficiency of hydraulic excavators heavily depend on the design and optimization of their working devices.The working device,which consists of the boom,arm,and bucket,plays a crucial role in determining the machine's digging capacity,stability,and overall operational efficiency.This paper presents a comprehensive study on the dynamics simulation and optimization of hydraulic excavator working devices.The paper outlines the fundamental principles of dynamic modeling,incorporating multi-body dynamics and hydraulic system analysis.It further explores various simulation techniques to evaluate the performance of the working device under varying operational conditions,including load and hydraulic system effects.The study also addresses performance optimization,focusing on multi-objective optimization methods that balance multiple factors such as energy efficiency,speed,and load capacity.Additionally,the paper discusses key factors influencing performance,such as mechanical design,material properties,and operational conditions.The results of the dynamic simulations and optimization analyses demonstrate potential improvements in operational efficiency and system stability,providing a valuable framework for the design and enhancement of hydraulic excavator working devices.
基金Project supported by the National Natural Science Foundation of China(52172008,51872255)the Key Research and Development Project of Zhejiang Province(2021C01174)。
文摘Eu^(2+)doped fluorosilicate glass-ceramics containing BaF_(2) nanocrystals have high potential as spectral conversion materials for organic solar cells.However,it is difficult to realize the efficient design of BaF_(2):Eu^(2+)doped fluorosilicate glass and to vividly observe the glass microstructure in experiment through traditional trial-and-error glass preparation method.BaF_(2):Eu^(2+)doped fluorosilicate glassceramics with high transparency,and high photoluminescence(PL)performance were predicted,designed and prepared via molecular dynamics(MD)simulation method.By MD simulation prediction,self-organized nanocrystallization was realized to inhibit the abnormal growth of nanocrystals due to[AlO_(4)]tetrahedra formed in the fluoride-oxide interface.The introduction of NaF reduces the effective phonon energy of the glass because Na+will prompt Al^(3+)to migrate from the fluoride phase to the silicate phase and interface.The local environment of Eu^(2+)is optimized by predicting the doping concentration of EuF_(3) and 2 mol%EuF3 is the best concentration in this work.Glass-ceramics sample GC2Eu as spectral conversion layer was successfully applied on organic solar cells to obtain more available visible phonons with a high photoelectric conversion efficiency(PCE).This work confirms the guidance of molecular dynamics simulation methods for fluorosilicate glasses design.
基金supported by The Guangxi Scholarship Fund of Guangxi Education Department(GED),Guangxi Key Research and Development Project(Grant No.Guike AB24010217)the Major Special Project of Guangxi Science and Technology(GrantNo.Guike AA23062020)+1 种基金the Guangxi Science and Technology Base and Talent Project(Grant No.Guike AD20297016)the Guangxi Minzu University Startup Project for Talent Introduction in 2019(Grant No.2019KJQD11).
文摘In the production process of silicone sealant,mineral oil is used to replace methyl silicone oil plasticizer in silicone sealant to reduce costs and increase efficiency.However,the silicone sealant content in mineral oil is prone to premature aging,which significantly reduces the mechanical properties of the silicone sealant and severely affects its service life.At the same time,there are few reports on the simulation research of the performance of silicone sealant.In this study,three mixed system models of crosslinking silicone sealant/plasticizer are constructed by the molecular dynamics simulationmethod,and the effect of three influencing factors,namely,crosslinking degree of silicone sealant,plasticizer content and external temperature on the mechanical properties of silicone sealant system is analyzed.The results show that at room temperature,the mechanical properties of the silicone sealant system are enhanced with the increase of its crosslinking degree;At a high crosslinking degree,with the increase of plasticizer content,themechanical properties of the silicone sealant system show an overall decreasing trend.When the methyl silicone oil in the range of 20%,themechanical properties of the silicone sealant appeared tobe a small degree of enhancement;As the temperature increases,the doped mineral oil mechanical properties of silicone sealant declined significantly,while doped with methyl silicone oil silicone sealant and doped with double-ended vinyl silicone oil silicone sealant mechanical properties have better heat resistance.It will provide scientific theoretical guidance for improving and predicting the mechanical properties of silicone sealant.
基金support provided by the National Natural Science Foundation of China(Nos.22173051,21829301,21774066),PCSIRT(IRT1257)the College Discipline Innovation and Intelligence Introduction Program(111 Project(B16027)+2 种基金the International Cooperation Base(No.2016D01025)Tianjin International Joint Research and Development Center)P.Zhang acknowledges the financial support provided by NSFC(No.22473024).
文摘Stimuli-responsive polymers capable of rapidly altering their chain conformation in response to external stimuli exhibit broad applica-tion prospects.Experiments have shown that pressure plays a pivotal role in regulating the microscopic chain conformation of polymers in mixed solvents,and one notable finding is that increasing the pressure can lead to the vanishing of the co-nonsolvency effect.However,the mecha-nisms underlying this phenomenon remain unclear.In this study,we systematically investigated the influence of pressure on the co-nonsolvency effect of single-chain and multi-chain homopolymers in binary mixed good-solvent systems using molecular dynamics simulations.Our results show that the co-nonsolvency-induced chain conformation transition and aggregation behavior significantly depend on pressure in allsingle-chain and multi-chain systems.In single-chain systems,at low pressures,the polymer chain maintains a collapsed state over a wide range of co-solvent fractions(x-range)owing to the co-nonsolvency effect.As the pressure increases,the x-range of the collapsed state gradually narrows,ac-companied by a progressive expansion of the chain.In multichain systems,polymer chains assemble into approximately spherical aggregates over a broad x-range at low pressures owing to the co-nonsolvency effect.Increasing the pressure reduces the x-range for forming aggregates and leads to the formation of loose aggregates or even to a state of dispersed chains at some x-range.These findings indicate that increasing the pressure can weaken or even offset the co-nonsolvency effect in some x-range,which is in good agreement with the experimental observations.Quantitative analysis of the radial density distributions and radial distribution functions reveals that,with increasing pressure,(1)the densities of both polymers and co-solvent molecules within aggregates decrease,while that of the solvent molecule increases;and(2)the effective interac-tions between the polymer and the co-solvent weaken,whereas those between the polymer and solvent strengthen.This enhances the incorpo-ration of solvent molecules within the chains,thereby weakening or even suppressing the chain aggregation.Our study not only elucidates the regulatory mechanism of pressure on the microscopic chain conformations and aggregation behaviors of polymers,but also may provide theo-retical guidance for designing smart polymericmaterials based on mixed solvents.
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.
