A dynamical simulation method is presented to model the cornea deformation in surgery of laser thermokeratoplasty. The virtual cornea is constructed as a mass-spring system. The corneal surface tension is simulated by...A dynamical simulation method is presented to model the cornea deformation in surgery of laser thermokeratoplasty. The virtual cornea is constructed as a mass-spring system. The corneal surface tension is simulated by damping spring stretch between mass points on the cornea model. The aqueous humor in the eyeball is modeled as ideal gas, and the intraocular pressure is simulated by gas pressure. The coagulation force is exerted on each photocoagulation spot to demonstrate its collapse caused by the condensation of corneal soft tissue irradiated by laser. An extra viscous drag force is added to each mass point to weaken the mass point oscillation. The use of the effective time-corrected Verlet integral method brings about flowing and stable dynamic simulation procedures. The simulation results show that, comparing to the undeformed model, the curvature of the region between the optical center and photocoagulation spot increases obviously. Moreover, the shape of the deformed virtual cornea is much similar to that of the real cornea after surgery.展开更多
INS(Inelastic Neutron Scattering)spectrum of methane hydrate was measured on MARI(a direct-geometry chopper spectrometer)at Ruther-ford Appleton Laboratory,UK.Compared with ice Ih,it is found that the whole spectrum o...INS(Inelastic Neutron Scattering)spectrum of methane hydrate was measured on MARI(a direct-geometry chopper spectrometer)at Ruther-ford Appleton Laboratory,UK.Compared with ice Ih,it is found that the whole spectrum of methane hydrate moves toward high-energy by about 1.5 meV.Using lattice dynamical(LD)technique,computer simulations of methane hydrate were carried out.In the simulations,four potential models(BE TIP3P,TIP4P,MCY)were employed to calculate the phonon density of states(PDOS).Comparing the calculated PDOS spectrum with the experimental spectrum,it is found that BF,TIP4P,and TIP3P potential lattices give out well-separated translational and librational bands while MCY potential lattice is unstable to do so and this model is not suitable to describe hydrate system.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
As the core determinant of lithium-ion battery performance,electrode materials play a crucial role in defining the battery's capacity,cycling stability,and durability.During charging and discharging,electrode mate...As the core determinant of lithium-ion battery performance,electrode materials play a crucial role in defining the battery's capacity,cycling stability,and durability.During charging and discharging,electrode materials undergo complex ion intercalation and deintercalation processes,accompanied by defect formation and structural evolution.However,the microscopic mechanisms underlying processes such as cation disordering,lattice oxygen loss,and stage structure formation are still not fully understood.To address these challenges,we have developed the Electrode Dynamic Ion Intercalation/Deintercalation Simulator(EDIS),a software platform designed to simulate the dynamic processes of ion intercalation and deintercalation in electrode materials.Leveraging high-precision machine learning potentials,EDIS can efficiently model structural evolution and lithium-ion diffusion behavior under various states of charge and discharge,achieving accuracy approaching that of quantum mechanical methods in relevant chemical spaces.The software supports quantitative analysis of how variations in lithium-ion concentration and distribution affect lithium-ion transport properties,enables evaluation of the impact of structural defects,and allows for tracking of both structural evolution and transport characteristics during continuous cycling.EDIS is versatile and can be extended to sodium-ion batteries and related systems.By enabling in-depth analysis of these microscopic processes,EDIS provides a robust theoretical tool for mechanistic studies and the rational design of high-performance electrode materials for next-generation lithium-ion batteries.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
High-speed Maglev is a cutting-edge technology brought back into the focus of research by plans of the Chinese government for the development of a new 600 km/h Maglev train.A Chinese‐German cooperation with industria...High-speed Maglev is a cutting-edge technology brought back into the focus of research by plans of the Chinese government for the development of a new 600 km/h Maglev train.A Chinese‐German cooperation with industrial and academic partners has been established to pursue this ambitious goal and bring together experts from multiple disciplines.This contribution presents the joint work and achievements of CRRC Qingdao Sifang,thyssenkrupp Transrapid,CDFEB,and the ITM of the University of Stuttgart,regarding research and development in the field of high‐speed Maglev systems.Furthermore,an overview is given of the historical development of the Transrapid in Germany,the associated development of dynamical simulation models,and recent developments regarding high-speed Maglev trains in China.展开更多
The tooth surface shape of hypoid gear is very complicated, and tooth surface accuracy of hypoid gear can be measured by using the latticed measurement and scanning measurement. Advantages and disadvantages of the two...The tooth surface shape of hypoid gear is very complicated, and tooth surface accuracy of hypoid gear can be measured by using the latticed measurement and scanning measurement. Advantages and disadvantages of the two measurement patterns are compared and application of their measurement data on hypoid gear＇s quality management is analyzed. How to use these measurement data to simulate the dynamical performance of hypoid gear is researched, and the intelligent predicton of the dynamical performance indexes of contact spot, root stress, vibration exciting forces and load distribution and hertz contact stress on the tooth surface are carried out. This research work has an important guiding sense to design and ma- chine hypoid gear with low vibration and noise.展开更多
The low salinity water lenses（LSWLes） in the expansion area of the Changjiang diluted water（CDW） exist in a certain period of time in some years. The impact of realistic river runoff, ocean currents and weather co...The low salinity water lenses（LSWLes） in the expansion area of the Changjiang diluted water（CDW） exist in a certain period of time in some years. The impact of realistic river runoff, ocean currents and weather conditions need to be taken into account in the dynamical analysis of LSWL, which is in need of research. In this paper, the POM-σ-z model is used to set up the numerical model for the expansion of the CDW. Then LSWL in summer 1977 is simulated, and its dynamic mechanism driven by wind, tide, river runoff and the Taiwan Warm Current is also analyzed. The simulated results indicate that the isolated LSWL detaches itself from the CDW near the river mouth, and then moves towards the northeast region outside the Changjiang Estuary. Its maintaining period is from July 26 to August 11. Its formation and development is mainly driven by two factors. One is the strong southeasterly wind lasting for ten days. The other is the vertical tidal mixing during the transition from neap tide to spring tide.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
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
The pre-wetting of aggregate surface is a means to improve the interface performance of SBS modified asphalt and aggregate.The effect of pre-wetting technology on the interaction between SBS modified asphalt and aggre...The pre-wetting of aggregate surface is a means to improve the interface performance of SBS modified asphalt and aggregate.The effect of pre-wetting technology on the interaction between SBS modified asphalt and aggregate was analyzed by molecular dynamics simulation.The diffusion coefficient and concentration distribution of SBS modified asphalt on aggregate surface are included.The simulation results show that the diffusion coefficient of the aggregate surface of SBS modified asphalt is increased by 47.6%and 70.5%respectively after 110#asphalt and 130#asphalt are pre-wetted.The concentration distribution of SBS modified asphalt on the aggregate surface after pre-wetting is more uniform.According to the results of interface energy calculation,the interface energy of SBS modified bitumen and aggregate can be increased by about 5%after pre-wetting.According to the results of molecular dynamics simulation,the pre-wetting technology can effectively improve the interface workability of SBS modified bitumen and aggregate,so as to improve the interface performance.展开更多
This study explores green and low-viscosity deep eutectic solvents(DESs) for the efficient extraction of quinoline(QUI) from wash oil.The hydrogen bond donors and acceptors constituting DESs were initially screened ba...This study explores green and low-viscosity deep eutectic solvents(DESs) for the efficient extraction of quinoline(QUI) from wash oil.The hydrogen bond donors and acceptors constituting DESs were initially screened based on thermodynamic properties predicted by the conductor-like screening model for real solvents(COSMO-RS),followed by further selection considering the viscosity and cost of the formed DESs.Phase equilibrium experiments showed that the DES composed of triethylmethylammonium chloride and formic acid exhibited the best extraction performance among the selected candidates.Key extraction parameters were optimized experimentally,achieving a maximum QUI extraction efficiency of 97.18% under mild conditions.Molecular dynamics simulations revealed that the interactions between quaternary ammonium cations and QUI play a crucial role in the extraction mechanism.This study provides insights into the use of DESs for QUI extraction and demonstrates their potential for application to other coal tar derivatives.展开更多
We calculate the electrical and thermal conductivity of hydrogen for a wide range of densities and temperatures by using molecular dynamics simulations informed by density functional theory.On the basis of the corresp...We calculate the electrical and thermal conductivity of hydrogen for a wide range of densities and temperatures by using molecular dynamics simulations informed by density functional theory.On the basis of the corresponding extended ab initio data set,we construct interpolation formulas covering the range from low-density,high-temperature to high-density,low-temperature plasmas.Our conductivity model repro-duces the well-known limits of the Spitzer and Ziman theory.We compare with available experimental data andfind very good agreement.The new conductivity model can be applied,for example,in dynamo simulations for magneticfield generation in gas giant planets,brown dwarfs,and stellar envelopes.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
Carbon nanotubes(CNTs),black phosphorus nanotubes(BPNTs),and graphene derivatives exhibit significant promise for applications in nano-electromechanical systems(NEMS),energy storage,and sensing technologies due to the...Carbon nanotubes(CNTs),black phosphorus nanotubes(BPNTs),and graphene derivatives exhibit significant promise for applications in nano-electromechanical systems(NEMS),energy storage,and sensing technologies due to their exceptional mechanical,electrical,and thermal properties.This review summarizes recent advances in understanding the dynamic behaviors of these nanomaterials,with a particular focus on insights gained from molecular dynamics(MD)simulations.Key areas discussed include the oscillatory and rotational dynamics of double-walled CNTs,fabrication and stability challenges associated with BPNTs,and the emerging potential of graphyne nanotubes(GNTs).The review also outlines design strategies for enhancing nanodevice performance and underscores the importance of future efforts in experimental validation,multi-scale coupling analyses,and the development of novel nanocomposites to accelerate practical deployment.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
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
The emerging two-dimensional(2D)membranes offer a promising way to improve the water desalination performance of traditional membranes.MXene/graphene oxide(GO) composite membrane are known for their high separation pe...The emerging two-dimensional(2D)membranes offer a promising way to improve the water desalination performance of traditional membranes.MXene/graphene oxide(GO) composite membrane are known for their high separation performance and structural stability.In this study,molecular simulations are performed to investigate the desalination performance of the 2D MXene/GO membrane.The results reveal that the surface of the MXene nanosheet could induce the formation of ordered water structures,thereby accelerating the water transport in the 2D membrane.The higher rejection rate would be found in MXene/GO membrane with a larger GO oxidation degree owing to the sterichindrance effect induced by the functional groups on the GO surface.Overall,the MXene/GO(20) membrane with the interlayer spacing of 0.9 nm shows the highest water permeability(37.22×10^(-7)L·m^(-1)·h^(-1)·bar^(-1),1 bar=0.1 MPa)and a salt rejection of 100%.The results could provide theoretical insights for developing 2D membranes for water desalination.展开更多
基金Supported by the Specialized Research Fund for the Doctoral Program of Higher Education of China (200901431-10005)
文摘A dynamical simulation method is presented to model the cornea deformation in surgery of laser thermokeratoplasty. The virtual cornea is constructed as a mass-spring system. The corneal surface tension is simulated by damping spring stretch between mass points on the cornea model. The aqueous humor in the eyeball is modeled as ideal gas, and the intraocular pressure is simulated by gas pressure. The coagulation force is exerted on each photocoagulation spot to demonstrate its collapse caused by the condensation of corneal soft tissue irradiated by laser. An extra viscous drag force is added to each mass point to weaken the mass point oscillation. The use of the effective time-corrected Verlet integral method brings about flowing and stable dynamic simulation procedures. The simulation results show that, comparing to the undeformed model, the curvature of the region between the optical center and photocoagulation spot increases obviously. Moreover, the shape of the deformed virtual cornea is much similar to that of the real cornea after surgery.
基金supported by the National Natural Science Foundation of China(Grant No.10474085)
文摘INS(Inelastic Neutron Scattering)spectrum of methane hydrate was measured on MARI(a direct-geometry chopper spectrometer)at Ruther-ford Appleton Laboratory,UK.Compared with ice Ih,it is found that the whole spectrum of methane hydrate moves toward high-energy by about 1.5 meV.Using lattice dynamical(LD)technique,computer simulations of methane hydrate were carried out.In the simulations,four potential models(BE TIP3P,TIP4P,MCY)were employed to calculate the phonon density of states(PDOS).Comparing the calculated PDOS spectrum with the experimental spectrum,it is found that BF,TIP4P,and TIP3P potential lattices give out well-separated translational and librational bands while MCY potential lattice is unstable to do so and this model is not suitable to describe hydrate system.
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 Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB1040300)the National Natural Science Foundation of China(Grant No.52172258)。
文摘As the core determinant of lithium-ion battery performance,electrode materials play a crucial role in defining the battery's capacity,cycling stability,and durability.During charging and discharging,electrode materials undergo complex ion intercalation and deintercalation processes,accompanied by defect formation and structural evolution.However,the microscopic mechanisms underlying processes such as cation disordering,lattice oxygen loss,and stage structure formation are still not fully understood.To address these challenges,we have developed the Electrode Dynamic Ion Intercalation/Deintercalation Simulator(EDIS),a software platform designed to simulate the dynamic processes of ion intercalation and deintercalation in electrode materials.Leveraging high-precision machine learning potentials,EDIS can efficiently model structural evolution and lithium-ion diffusion behavior under various states of charge and discharge,achieving accuracy approaching that of quantum mechanical methods in relevant chemical spaces.The software supports quantitative analysis of how variations in lithium-ion concentration and distribution affect lithium-ion transport properties,enables evaluation of the impact of structural defects,and allows for tracking of both structural evolution and transport characteristics during continuous cycling.EDIS is versatile and can be extended to sodium-ion batteries and related systems.By enabling in-depth analysis of these microscopic processes,EDIS provides a robust theoretical tool for mechanistic studies and the rational design of high-performance electrode materials for next-generation lithium-ion batteries.
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CRRC Sifang received partial funding for this project from the National Natural Science Foundation of China under Grant Number 52232013.This support is highly appreciated.
文摘High-speed Maglev is a cutting-edge technology brought back into the focus of research by plans of the Chinese government for the development of a new 600 km/h Maglev train.A Chinese‐German cooperation with industrial and academic partners has been established to pursue this ambitious goal and bring together experts from multiple disciplines.This contribution presents the joint work and achievements of CRRC Qingdao Sifang,thyssenkrupp Transrapid,CDFEB,and the ITM of the University of Stuttgart,regarding research and development in the field of high‐speed Maglev systems.Furthermore,an overview is given of the historical development of the Transrapid in Germany,the associated development of dynamical simulation models,and recent developments regarding high-speed Maglev trains in China.
基金National Natural Science Foundation of China（No. 50976108）
文摘The tooth surface shape of hypoid gear is very complicated, and tooth surface accuracy of hypoid gear can be measured by using the latticed measurement and scanning measurement. Advantages and disadvantages of the two measurement patterns are compared and application of their measurement data on hypoid gear＇s quality management is analyzed. How to use these measurement data to simulate the dynamical performance of hypoid gear is researched, and the intelligent predicton of the dynamical performance indexes of contact spot, root stress, vibration exciting forces and load distribution and hertz contact stress on the tooth surface are carried out. This research work has an important guiding sense to design and ma- chine hypoid gear with low vibration and noise.
基金supported by the National Natural Science Foundation of China(Grant Nos.40906044,41076048 and 41376012)the Fundamental Research Funds for the Central Universities(Grant No.2011B05714)the Doctoral Starting up Foundation of College of Meteorology and Oceanography of the PLA University of Science and Technology,China
文摘The low salinity water lenses（LSWLes） in the expansion area of the Changjiang diluted water（CDW） exist in a certain period of time in some years. The impact of realistic river runoff, ocean currents and weather conditions need to be taken into account in the dynamical analysis of LSWL, which is in need of research. In this paper, the POM-σ-z model is used to set up the numerical model for the expansion of the CDW. Then LSWL in summer 1977 is simulated, and its dynamic mechanism driven by wind, tide, river runoff and the Taiwan Warm Current is also analyzed. The simulated results indicate that the isolated LSWL detaches itself from the CDW near the river mouth, and then moves towards the northeast region outside the Changjiang Estuary. Its maintaining period is from July 26 to August 11. Its formation and development is mainly driven by two factors. One is the strong southeasterly wind lasting for ten days. The other is the vertical tidal mixing during the transition from neap tide to spring tide.
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Funded by the Research Funds of China University of Mining and Technology(No.102523215)。
文摘The pre-wetting of aggregate surface is a means to improve the interface performance of SBS modified asphalt and aggregate.The effect of pre-wetting technology on the interaction between SBS modified asphalt and aggregate was analyzed by molecular dynamics simulation.The diffusion coefficient and concentration distribution of SBS modified asphalt on aggregate surface are included.The simulation results show that the diffusion coefficient of the aggregate surface of SBS modified asphalt is increased by 47.6%and 70.5%respectively after 110#asphalt and 130#asphalt are pre-wetted.The concentration distribution of SBS modified asphalt on the aggregate surface after pre-wetting is more uniform.According to the results of interface energy calculation,the interface energy of SBS modified bitumen and aggregate can be increased by about 5%after pre-wetting.According to the results of molecular dynamics simulation,the pre-wetting technology can effectively improve the interface workability of SBS modified bitumen and aggregate,so as to improve the interface performance.
基金financially supported by the Natural Science Foundation of Shanxi Province (20210302123167)National Key Research and Development Program (2022YFC3902505)。
文摘This study explores green and low-viscosity deep eutectic solvents(DESs) for the efficient extraction of quinoline(QUI) from wash oil.The hydrogen bond donors and acceptors constituting DESs were initially screened based on thermodynamic properties predicted by the conductor-like screening model for real solvents(COSMO-RS),followed by further selection considering the viscosity and cost of the formed DESs.Phase equilibrium experiments showed that the DES composed of triethylmethylammonium chloride and formic acid exhibited the best extraction performance among the selected candidates.Key extraction parameters were optimized experimentally,achieving a maximum QUI extraction efficiency of 97.18% under mild conditions.Molecular dynamics simulations revealed that the interactions between quaternary ammonium cations and QUI play a crucial role in the extraction mechanism.This study provides insights into the use of DESs for QUI extraction and demonstrates their potential for application to other coal tar derivatives.
基金supported by the Priority Program SPP 1992 of the German Science Foundation(DFG)The Diversity of Exoplanets under project number 362460292.
文摘We calculate the electrical and thermal conductivity of hydrogen for a wide range of densities and temperatures by using molecular dynamics simulations informed by density functional theory.On the basis of the corresponding extended ab initio data set,we construct interpolation formulas covering the range from low-density,high-temperature to high-density,low-temperature plasmas.Our conductivity model repro-duces the well-known limits of the Spitzer and Ziman theory.We compare with available experimental data andfind very good agreement.The new conductivity model can be applied,for example,in dynamo simulations for magneticfield generation in gas giant planets,brown dwarfs,and stellar envelopes.
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.
文摘Carbon nanotubes(CNTs),black phosphorus nanotubes(BPNTs),and graphene derivatives exhibit significant promise for applications in nano-electromechanical systems(NEMS),energy storage,and sensing technologies due to their exceptional mechanical,electrical,and thermal properties.This review summarizes recent advances in understanding the dynamic behaviors of these nanomaterials,with a particular focus on insights gained from molecular dynamics(MD)simulations.Key areas discussed include the oscillatory and rotational dynamics of double-walled CNTs,fabrication and stability challenges associated with BPNTs,and the emerging potential of graphyne nanotubes(GNTs).The review also outlines design strategies for enhancing nanodevice performance and underscores the importance of future efforts in experimental validation,multi-scale coupling analyses,and the development of novel nanocomposites to accelerate practical deployment.
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 National Natural Science Foundation of China(22078251,21706197)the Open Project of Hubei Key Laboratory of Novel Reactor and Green Chemical Technology(NRG202407)+1 种基金the Ministry-of-Education,Key Laboratory for the Synthesis and Application of Organic Functional Molecules(KLSAOFM2511)the Graduate Innovative Fund of Wuhan Institute of Technology(CX2023024)。
文摘The emerging two-dimensional(2D)membranes offer a promising way to improve the water desalination performance of traditional membranes.MXene/graphene oxide(GO) composite membrane are known for their high separation performance and structural stability.In this study,molecular simulations are performed to investigate the desalination performance of the 2D MXene/GO membrane.The results reveal that the surface of the MXene nanosheet could induce the formation of ordered water structures,thereby accelerating the water transport in the 2D membrane.The higher rejection rate would be found in MXene/GO membrane with a larger GO oxidation degree owing to the sterichindrance effect induced by the functional groups on the GO surface.Overall,the MXene/GO(20) membrane with the interlayer spacing of 0.9 nm shows the highest water permeability(37.22×10^(-7)L·m^(-1)·h^(-1)·bar^(-1),1 bar=0.1 MPa)and a salt rejection of 100%.The results could provide theoretical insights for developing 2D membranes for water desalination.
