The assembly of a protein complex is very important for its biological function,which can be investigated by determining the order of assembly/disassembly of its protein subunits.Although static structures of many pro...The assembly of a protein complex is very important for its biological function,which can be investigated by determining the order of assembly/disassembly of its protein subunits.Although static structures of many protein com-plexes are available in the protein data bank,their assembly/disassembly orders of subunits are largely unknown.In addition to experimental techniques for studying subcomplexes in the assembly/disassembly of a protein complex,computational methods can be used to predict the assembly/disassembly order.Since sampling is a nontrivial issue in simulating the assembly/disassembly process,coarse-grained simulations are more efficient than atomic simulations are.In this work,we developed computational protocols for predicting the assembly/disassembly orders of protein complexes via coarse-grained simulations.The protocols were illustrated via two protein complexes,and the predicted assembly/disassembly orders were consistent with the available experimental data.展开更多
The oscillation behavior of a two-dimension lattice-gas Brusselator model was investigated. We have adopted a coarse-grained kinetic Monte Carlo （CG-KMC） procedure, where m×m microscopic lattice sites are group...The oscillation behavior of a two-dimension lattice-gas Brusselator model was investigated. We have adopted a coarse-grained kinetic Monte Carlo （CG-KMC） procedure, where m×m microscopic lattice sites are grouped together to form a CG cell, upon which CG processes take place with well-defined CG rates. Such a CG approach almost fails if the CG rates are obtained by a simple local mean field （s-LMF） approximation, due to the ignorance of correlation among adjcent cells resulting fl＇om the trimolecular reaction in this nonlinear system. By proper incorporating such boundary effects, thus introduce the so-cMled b-LMF CG approach. Extensive numerical simulations demonstrate that the b-LMF method can reproduce the oscillation behavior of the system quite well, given that the diffusion constant is not too small. In addition, the deviation from the KMC results reaches a nearly zero minimum level at an intermediate cell size, which lies in between the effective diffusion length and the minimal size required to sustain a well-defined temporal oscillation.展开更多
On-aim control of protein adsorption onto a solid surface remains challenging due to the complex interactions involved in this process.Through computational simulation,it is possible to gain molecular-level mechanisti...On-aim control of protein adsorption onto a solid surface remains challenging due to the complex interactions involved in this process.Through computational simulation,it is possible to gain molecular-level mechanistic insight into the movement of proteins at the water-solid interface,which allows better prediction of protein behaviors in adsorption and fouling systems.In this work,a mesoscale coarse-grained simulation method was used to investigate the aggregation and adsorption processes of multiple 12-alanine(12-Ala)hydrophobic peptides onto a gold surface.It was observed that around half(46.6%)of the 12-Ala peptide chains could form aggregates.30.0% of the individual peptides were rapidly adsorbed onto the solid surface;after a crawling process on the surface,some of these(51.0%)merged into each other or merged with floating peptides to form adsorbed aggregates.The change in the solid–liquid interface due to peptide deposition has a potential influence on the further adsorption of single peptide chains and aggregates in the bulk water.Overall,the findings from this work help to reveal the mechanism of multi-peptide adsorption,and consequentially build a basis for the understanding of multi-protein adsorption onto a solid surface.展开更多
Spectrin, the principal protein of the cytoskeleton of erythrocyte, plays a crucial role in the stability and flexibility of the plasma membrane of erythrocyte. In this work, we investigate the interactions between sp...Spectrin, the principal protein of the cytoskeleton of erythrocyte, plays a crucial role in the stability and flexibility of the plasma membrane of erythrocyte. In this work, we investigate the interactions between spectrins and phase-separated lipid bilayers using coarse-grained molecular dynamics simulation. We focus on the preference of spectrins with different lipids, the effects of the anionic lipids and the residue mutation on the interactions between spectrins and the lipid bilayers. The results indicate that spectrins prefer to contact with phosphatidylethanolamine(PE) lipids rather than with phosphatidylcholine(PC) lipids, and tend to contact with the liquid-disordered(Ld) domains enriched in unsaturated PE.Additionally, the anionic lipids, which show specific interaction with the positively charged or polar amino acids on the surface of the spectrins, can enhance the attraction between the spectrins and lipid domains. The mutation leads to the decrease of the structural stability of spectrins and increases the curvature of the lipid bilayer. This work provides some theoretical insights into understanding the erythrocyte structure and the mechanism of some blood diseases.展开更多
Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)mole...Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)molecular dynamics(MD)simulation offers a microscopic angle to view the self-assembly of BCPs.Although some molecular details are sacrificed during CG processes,this method exhibits remarkable computational efficiency.In this study,a comprehensive CG model for polystyrene-block-poly(2-vinylpyridine),PS-b-P2VP,one of the most extensively studied BCPs for its high Flory-Huggins interaction parameter,is constructed,with parameters optimized using target values derived from all-atom MD simulations.The CG model precisely coincides with various classical self-assembling morphologies observed in experimental studies,matching the theoretical phase diagrams.Moreover,the conformational asymmetry of the experimental phase diagram is also clearly revealed by our simulation results,and the phase boundaries obtained from simulations are highly consistent with experimental results.The CG model is expected to extend to simulate the self-assembly behaviors of other BCPs in addition to PS-b-P2VP,thus increasing understanding of the microphase separation of BCPs from the molecular level.展开更多
We introduce a reaction model for use in coarse-grained simulations to study the chemical reactions in polymer systems at mesoscopic level.In this model,we employ an idea of reaction probability in control of the whol...We introduce a reaction model for use in coarse-grained simulations to study the chemical reactions in polymer systems at mesoscopic level.In this model,we employ an idea of reaction probability in control of the whole process of chemical reactions.This model has been successfully applied to the studies of surface initiated polymerization process and the network structure formation of typical epoxy resin systems.It can be further modified to study different kinds of chemical reactions at mesoscopic scale.展开更多
Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing addit...Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing additive-induced defects,and alleviating residual stress and deformation,all of which are critical for enhancing the mechanical performance of the manufactured parts.Integrating interlayer friction stir processing(FSP)into WAAM significantly enhances the quality of deposited materials.However,numerical simulation research focusing on elucidating the associated thermomechanical coupling mechanisms remains insufficient.A comprehensive numerical model was developed to simulate the thermomechanical coupling behavior in friction stir-assisted WAAM.The influence of post-deposition FSP on the coupled thermomechanical response of the WAAM process was analyzed quantitatively.Moreover,the residual stress distribution and deformation behavior under both single-layer and multilayer deposition conditions were investigated.Thermal analysis of different deposition layers in WAAM and friction stir-assisted WAAM was conducted.Results show that subsequent layer deposition induces partial remelting of the previously solidified layer,whereas FSP does not cause such remelting.Furthermore,thermal stress and deformation analysis confirm that interlayer FSP effectively mitigates residual stresses and distortion in WAAM components,thereby improving their structural integrity and mechanical properties.展开更多
The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segmen...The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segment forming the ATP catalytic pocket is highly conserved.Single-molecule experiments,however,have revealed subtle differences in efficiency between the F_(1) and V_(1) motors.Here,we perform both atomistic and coarse-grained molecular dynamics simulations to investigate the mechanochemical coupling and coordination in F_(1) and V_(1) ATPase.Our results show that the correlation between conformational changes in F_(1) is stronger than that in V_(1),indicating that the mechanochemical coupling in F_(1) is tighter than in V_(1).Moreover,the unidirectional rotation of F_(1) is more processive than that of V_(1),which accounts for the higher efficiency observed in F_(1) and explains the occasional backward steps detected in single-molecule experiments on V_(1).展开更多
The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti...The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.展开更多
Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between th...Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.展开更多
In federated learning,backdoor attacks have become an important research topic with their wide application in processing sensitive datasets.Since federated learning detects or modifies local models through defense mec...In federated learning,backdoor attacks have become an important research topic with their wide application in processing sensitive datasets.Since federated learning detects or modifies local models through defense mechanisms during aggregation,it is difficult to conduct effective backdoor attacks.In addition,existing backdoor attack methods are faced with challenges,such as low backdoor accuracy,poor ability to evade anomaly detection,and unstable model training.To address these challenges,a method called adaptive simulation backdoor attack(ASBA)is proposed.Specifically,ASBA improves the stability of model training by manipulating the local training process and using an adaptive mechanism,the ability of the malicious model to evade anomaly detection by combing large simulation training and clipping,and the backdoor accuracy by introducing a stimulus model to amplify the impact of the backdoor in the global model.Extensive comparative experiments under five advanced defense scenarios show that ASBA can effectively evade anomaly detection and achieve high backdoor accuracy in the global model.Furthermore,it exhibits excellent stability and effectiveness after multiple rounds of attacks,outperforming state-of-the-art backdoor attack methods.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
In recent years,three-dimensional reconstruction technologies that employ multiple cameras have continued to evolve significantly,enabling remote collaboration among users in extended Reality(XR)environments.In additi...In recent years,three-dimensional reconstruction technologies that employ multiple cameras have continued to evolve significantly,enabling remote collaboration among users in extended Reality(XR)environments.In addition,methods for deploying multiple cameras for motion capture of users(e.g.,performers)are widely used in computer graphics.As the need to minimize and optimize the number of cameras grows to reduce costs,various technologies and research approaches focused on Optimal Camera Placement(OCP)are continually being proposed.However,as most existing studies assume homogeneous camera setups,there is a growing demand for studies on heterogeneous camera setups.For instance,technical demands keep emerging in scenarios with minimal camera configurations,especially regarding cost factors,the physical placement of cameras given the spatial structure,and image capture strategies for heterogeneous cameras,such as high-resolution RGB cameras and depth cameras.In this study,we propose a pre-visualization and simulation method for the optimal placement of heterogeneous cameras in XR environments,accounting for both the specifications of heterogeneous cameras(e.g.,field of view)and the physical configuration(e.g.,wall configuration)in real-world spaces.The proposed method performs a visibility analysis of cameras by considering each camera’s field-of-view volume,resolution,and unique characteristics,along with physicalspace constraints.This approach enables the optimal position and rotation of each camera to be recommended,along with the minimum number of cameras required.In the results of our study conducted in heterogeneous camera combinations,the proposed method achieved 81.7%~82.7%coverage of the target visual information using only 2~3 cameras.In contrast,single(or homogeneous)-typed cameras were required to use 11 cameras for 81.6%coverage.Accordingly,we found that camera deployment resources can be reduced with the proposed approaches.展开更多
Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted dru...Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted drug delivery.For implants,mechanical properties are key performance characteristics,so understanding the deformation and failure mechanisms is essential for selecting the appropriate implant structure.The deformation and fracture processes in PLA samples with different interior architectures have been studied through computer simulation and experimental research.Two TPMS topologies,the Schwarz Diamond and Gyroid architectures,were used for the sample construction by 3D printing.ANSYS software was utilized to simulate compressive deformation.It was found that under the same load,the vonMises stresses in the Gyroid structure are higher than those in the Schwartz Diamond structure,which was associated with the different orientations of the cells in the studied structures in relation to the direction of the loading axis.The deformation process occurs in the local regions of the studied TPMS structures.Maximum von Mises stresses were observed in the vertical parts of the structures oriented along the load direction.It was found that,unlike the Gyroid,the Schwartz Diamond structure contains a frame that forms unique stiffening ribs,which ensures the redistribution of the load under the vertical loading direction.An analysis of the mechanical characteristics of PLA samples with the Schwartz Diamond and Gyroid structures produced by the Fused Deposition Modeling(FDM)method was correlated with computer simulation.The Schwarz Diamond-type structure was shown to have a higher absorption energy than the Gyroid one.A study of the fracture in PLA samples with various cell sizes revealed a particular feature related to the samples’periodic surface topology and the 3D printing process.Scanning electron microscopic(SEM)studies of the samples deformed by compression showed thatwith an increase in the density of the samples,the failure mechanism changes from ductile to quasi-brittle due to the complex participation of both cell deformation and fiber deformation.展开更多
The effect of temperature on molten zone length was investigated through simulation to optimize the control of molten zone length during the experimental process. The temperature gradient distribution within the molte...The effect of temperature on molten zone length was investigated through simulation to optimize the control of molten zone length during the experimental process. The temperature gradient distribution within the molten zone during zone refining was simulated using COMSOL Multiphysics software and experimentally validated. The simulated molten zone length showed good agreement with the actual measured length. The experimental study of tellurium purification by zone refining was conducted under the following conditions: three passes of zone refining, a hydrogen flow rate of 0.5 L/min, and molten zone movement speeds of 0.5 and 1.0 mm/min. The results demonstrated that the removal efficiencies of impurities such as Ca and Cu exceeded 95%, while the removal efficiency of phosphorus (P) reached over 70%. And the purity of tellurium reached 6N.展开更多
Centrifugal casting of ductile iron pipe is a high-temperature,semi-continuous production process.However,conducting laboratory research on the solidification process of centrifugal casting of ductile iron pipe presen...Centrifugal casting of ductile iron pipe is a high-temperature,semi-continuous production process.However,conducting laboratory research on the solidification process of centrifugal casting of ductile iron pipe presents significant challenges.In this study,a novel research method was introduced for investigating the solidification process of ductile iron pipe,namely thermal simulation of ductile iron pipe.Comparative research was conducted on the microstructure and properties of the thermal simulation sample and the ductile iron pipe.The findings indicate that the thermal simulation sample and ductile iron pipe exhibit good heat transfer similarity and microstructure similarity.The difference of cooling rate between thermal simulation sample and ductile pipe is less than 0.24℃·s^(-1),and the difference of microstructure content of free cementite,ferrite,and pearlite is less than 5%.The tensile strength of annealed ductile iron pipe is 466 MPa,with an elongation of 16.1%and a Brinell hardness of 156.5 HBW.In comparison,the tensile strength of annealed thermal simulation sample is 482.0 MPa,with an elongation of 15.5%and a Brinell hardness of 159.0 HBW.These results suggest that the thermal simulation experimental research method is both scientific and feasible,offering an objective,reliable,and cost-effective approach to laboratory research on ductile iron pipe.展开更多
基金This work was supported by the National Key Research and Development Program of China(2021YFA1301504)the Chinese Academy of Sciences Strategic Priority Research Program(XDB37040202)the National Natural Science Foundation of China(91953101).
文摘The assembly of a protein complex is very important for its biological function,which can be investigated by determining the order of assembly/disassembly of its protein subunits.Although static structures of many protein com-plexes are available in the protein data bank,their assembly/disassembly orders of subunits are largely unknown.In addition to experimental techniques for studying subcomplexes in the assembly/disassembly of a protein complex,computational methods can be used to predict the assembly/disassembly order.Since sampling is a nontrivial issue in simulating the assembly/disassembly process,coarse-grained simulations are more efficient than atomic simulations are.In this work,we developed computational protocols for predicting the assembly/disassembly orders of protein complexes via coarse-grained simulations.The protocols were illustrated via two protein complexes,and the predicted assembly/disassembly orders were consistent with the available experimental data.
文摘The oscillation behavior of a two-dimension lattice-gas Brusselator model was investigated. We have adopted a coarse-grained kinetic Monte Carlo （CG-KMC） procedure, where m×m microscopic lattice sites are grouped together to form a CG cell, upon which CG processes take place with well-defined CG rates. Such a CG approach almost fails if the CG rates are obtained by a simple local mean field （s-LMF） approximation, due to the ignorance of correlation among adjcent cells resulting fl＇om the trimolecular reaction in this nonlinear system. By proper incorporating such boundary effects, thus introduce the so-cMled b-LMF CG approach. Extensive numerical simulations demonstrate that the b-LMF method can reproduce the oscillation behavior of the system quite well, given that the diffusion constant is not too small. In addition, the deviation from the KMC results reaches a nearly zero minimum level at an intermediate cell size, which lies in between the effective diffusion length and the minimal size required to sustain a well-defined temporal oscillation.
基金funded by the National Key Research and Development Program of China(2016YFE0101200)the Natural Science Foundation of Jiangsu Province,China(BK20170062)+3 种基金the National Natural Science Foundation of China(21406148)the Priority Academic Program Development(PAPD)of Jiangsu Higher Education Institutionssupported by the Australian Government Department of Industry,Innovation,and Science through the China-Australia Science and Research Fund(ACSRF48154)and is conducted as a part of the research program of the China-Australia Joint Research Centre in Future Dairy Manufacturing(http://acjrc.eng.monash.edu/)Jiangsu Innovation and Entrepreneurship(Shuang Chuang)Program and the Jiangsu Specially-Appointed Professors Program.
文摘On-aim control of protein adsorption onto a solid surface remains challenging due to the complex interactions involved in this process.Through computational simulation,it is possible to gain molecular-level mechanistic insight into the movement of proteins at the water-solid interface,which allows better prediction of protein behaviors in adsorption and fouling systems.In this work,a mesoscale coarse-grained simulation method was used to investigate the aggregation and adsorption processes of multiple 12-alanine(12-Ala)hydrophobic peptides onto a gold surface.It was observed that around half(46.6%)of the 12-Ala peptide chains could form aggregates.30.0% of the individual peptides were rapidly adsorbed onto the solid surface;after a crawling process on the surface,some of these(51.0%)merged into each other or merged with floating peptides to form adsorbed aggregates.The change in the solid–liquid interface due to peptide deposition has a potential influence on the further adsorption of single peptide chains and aggregates in the bulk water.Overall,the findings from this work help to reveal the mechanism of multi-peptide adsorption,and consequentially build a basis for the understanding of multi-protein adsorption onto a solid surface.
基金supported by the National Natural Science Foundation of China (Grant No. 11674287)Zhejiang Provincial Natural Science Foundation of China(Grant No. LY19A040009)。
文摘Spectrin, the principal protein of the cytoskeleton of erythrocyte, plays a crucial role in the stability and flexibility of the plasma membrane of erythrocyte. In this work, we investigate the interactions between spectrins and phase-separated lipid bilayers using coarse-grained molecular dynamics simulation. We focus on the preference of spectrins with different lipids, the effects of the anionic lipids and the residue mutation on the interactions between spectrins and the lipid bilayers. The results indicate that spectrins prefer to contact with phosphatidylethanolamine(PE) lipids rather than with phosphatidylcholine(PC) lipids, and tend to contact with the liquid-disordered(Ld) domains enriched in unsaturated PE.Additionally, the anionic lipids, which show specific interaction with the positively charged or polar amino acids on the surface of the spectrins, can enhance the attraction between the spectrins and lipid domains. The mutation leads to the decrease of the structural stability of spectrins and increases the curvature of the lipid bilayer. This work provides some theoretical insights into understanding the erythrocyte structure and the mechanism of some blood diseases.
基金supported by the National Natural Science Foundation of China(22438005,22108117).
文摘Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)molecular dynamics(MD)simulation offers a microscopic angle to view the self-assembly of BCPs.Although some molecular details are sacrificed during CG processes,this method exhibits remarkable computational efficiency.In this study,a comprehensive CG model for polystyrene-block-poly(2-vinylpyridine),PS-b-P2VP,one of the most extensively studied BCPs for its high Flory-Huggins interaction parameter,is constructed,with parameters optimized using target values derived from all-atom MD simulations.The CG model precisely coincides with various classical self-assembling morphologies observed in experimental studies,matching the theoretical phase diagrams.Moreover,the conformational asymmetry of the experimental phase diagram is also clearly revealed by our simulation results,and the phase boundaries obtained from simulations are highly consistent with experimental results.The CG model is expected to extend to simulate the self-assembly behaviors of other BCPs in addition to PS-b-P2VP,thus increasing understanding of the microphase separation of BCPs from the molecular level.
基金the support of the National Natural Science Foundation of China(Grant Nos.21025416,20974040,50930001)China Postdoctoral Science Foundation(Grant No.20110491295).
文摘We introduce a reaction model for use in coarse-grained simulations to study the chemical reactions in polymer systems at mesoscopic level.In this model,we employ an idea of reaction probability in control of the whole process of chemical reactions.This model has been successfully applied to the studies of surface initiated polymerization process and the network structure formation of typical epoxy resin systems.It can be further modified to study different kinds of chemical reactions at mesoscopic scale.
基金National Key Research and Development Program of China(2022YFB4600902)Shandong Provincial Science Foundation for Outstanding Young Scholars(ZR2024YQ020)。
文摘Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing additive-induced defects,and alleviating residual stress and deformation,all of which are critical for enhancing the mechanical performance of the manufactured parts.Integrating interlayer friction stir processing(FSP)into WAAM significantly enhances the quality of deposited materials.However,numerical simulation research focusing on elucidating the associated thermomechanical coupling mechanisms remains insufficient.A comprehensive numerical model was developed to simulate the thermomechanical coupling behavior in friction stir-assisted WAAM.The influence of post-deposition FSP on the coupled thermomechanical response of the WAAM process was analyzed quantitatively.Moreover,the residual stress distribution and deformation behavior under both single-layer and multilayer deposition conditions were investigated.Thermal analysis of different deposition layers in WAAM and friction stir-assisted WAAM was conducted.Results show that subsequent layer deposition induces partial remelting of the previously solidified layer,whereas FSP does not cause such remelting.Furthermore,thermal stress and deformation analysis confirm that interlayer FSP effectively mitigates residual stresses and distortion in WAAM components,thereby improving their structural integrity and mechanical properties.
基金supported by the National Natural Science Foundation of China(Grant Nos.22193032 and 32401033)the Research Fund of Wenzhou Institute,Chinese Academy of Sciences(Grant Nos.WIUCASQD2020009,WIUCASQD2023005,XSZD2024004,2021HZSY0061,and WIUCASICTP2022)。
文摘The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segment forming the ATP catalytic pocket is highly conserved.Single-molecule experiments,however,have revealed subtle differences in efficiency between the F_(1) and V_(1) motors.Here,we perform both atomistic and coarse-grained molecular dynamics simulations to investigate the mechanochemical coupling and coordination in F_(1) and V_(1) ATPase.Our results show that the correlation between conformational changes in F_(1) is stronger than that in V_(1),indicating that the mechanochemical coupling in F_(1) is tighter than in V_(1).Moreover,the unidirectional rotation of F_(1) is more processive than that of V_(1),which accounts for the higher efficiency observed in F_(1) and explains the occasional backward steps detected in single-molecule experiments on V_(1).
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
基金financially supported by the National Natural Science Foundation of China(Nos.52173020 and 52573023)。
文摘Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.
文摘In federated learning,backdoor attacks have become an important research topic with their wide application in processing sensitive datasets.Since federated learning detects or modifies local models through defense mechanisms during aggregation,it is difficult to conduct effective backdoor attacks.In addition,existing backdoor attack methods are faced with challenges,such as low backdoor accuracy,poor ability to evade anomaly detection,and unstable model training.To address these challenges,a method called adaptive simulation backdoor attack(ASBA)is proposed.Specifically,ASBA improves the stability of model training by manipulating the local training process and using an adaptive mechanism,the ability of the malicious model to evade anomaly detection by combing large simulation training and clipping,and the backdoor accuracy by introducing a stimulus model to amplify the impact of the backdoor in the global model.Extensive comparative experiments under five advanced defense scenarios show that ASBA can effectively evade anomaly detection and achieve high backdoor accuracy in the global model.Furthermore,it exhibits excellent stability and effectiveness after multiple rounds of attacks,outperforming state-of-the-art backdoor attack methods.
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 2024 Research Fund of University of Ulsan.
文摘In recent years,three-dimensional reconstruction technologies that employ multiple cameras have continued to evolve significantly,enabling remote collaboration among users in extended Reality(XR)environments.In addition,methods for deploying multiple cameras for motion capture of users(e.g.,performers)are widely used in computer graphics.As the need to minimize and optimize the number of cameras grows to reduce costs,various technologies and research approaches focused on Optimal Camera Placement(OCP)are continually being proposed.However,as most existing studies assume homogeneous camera setups,there is a growing demand for studies on heterogeneous camera setups.For instance,technical demands keep emerging in scenarios with minimal camera configurations,especially regarding cost factors,the physical placement of cameras given the spatial structure,and image capture strategies for heterogeneous cameras,such as high-resolution RGB cameras and depth cameras.In this study,we propose a pre-visualization and simulation method for the optimal placement of heterogeneous cameras in XR environments,accounting for both the specifications of heterogeneous cameras(e.g.,field of view)and the physical configuration(e.g.,wall configuration)in real-world spaces.The proposed method performs a visibility analysis of cameras by considering each camera’s field-of-view volume,resolution,and unique characteristics,along with physicalspace constraints.This approach enables the optimal position and rotation of each camera to be recommended,along with the minimum number of cameras required.In the results of our study conducted in heterogeneous camera combinations,the proposed method achieved 81.7%~82.7%coverage of the target visual information using only 2~3 cameras.In contrast,single(or homogeneous)-typed cameras were required to use 11 cameras for 81.6%coverage.Accordingly,we found that camera deployment resources can be reduced with the proposed approaches.
文摘Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted drug delivery.For implants,mechanical properties are key performance characteristics,so understanding the deformation and failure mechanisms is essential for selecting the appropriate implant structure.The deformation and fracture processes in PLA samples with different interior architectures have been studied through computer simulation and experimental research.Two TPMS topologies,the Schwarz Diamond and Gyroid architectures,were used for the sample construction by 3D printing.ANSYS software was utilized to simulate compressive deformation.It was found that under the same load,the vonMises stresses in the Gyroid structure are higher than those in the Schwartz Diamond structure,which was associated with the different orientations of the cells in the studied structures in relation to the direction of the loading axis.The deformation process occurs in the local regions of the studied TPMS structures.Maximum von Mises stresses were observed in the vertical parts of the structures oriented along the load direction.It was found that,unlike the Gyroid,the Schwartz Diamond structure contains a frame that forms unique stiffening ribs,which ensures the redistribution of the load under the vertical loading direction.An analysis of the mechanical characteristics of PLA samples with the Schwartz Diamond and Gyroid structures produced by the Fused Deposition Modeling(FDM)method was correlated with computer simulation.The Schwarz Diamond-type structure was shown to have a higher absorption energy than the Gyroid one.A study of the fracture in PLA samples with various cell sizes revealed a particular feature related to the samples’periodic surface topology and the 3D printing process.Scanning electron microscopic(SEM)studies of the samples deformed by compression showed thatwith an increase in the density of the samples,the failure mechanism changes from ductile to quasi-brittle due to the complex participation of both cell deformation and fiber deformation.
基金financial support from the National Key Research and Development Program of China(No.2023YFC2907904)the National Natural Science Foundation of China(Nos.52374364,52104355,52074363)+1 种基金National Sustainable Development Agenda Innovation Demonstration Zones:Provincial Special“Open Competition”Project in Chenzhou,China(No.2022sfq57)Postdoctoral Innovation Talent Support Program,China(No.BX20230438)。
文摘The effect of temperature on molten zone length was investigated through simulation to optimize the control of molten zone length during the experimental process. The temperature gradient distribution within the molten zone during zone refining was simulated using COMSOL Multiphysics software and experimentally validated. The simulated molten zone length showed good agreement with the actual measured length. The experimental study of tellurium purification by zone refining was conducted under the following conditions: three passes of zone refining, a hydrogen flow rate of 0.5 L/min, and molten zone movement speeds of 0.5 and 1.0 mm/min. The results demonstrated that the removal efficiencies of impurities such as Ca and Cu exceeded 95%, while the removal efficiency of phosphorus (P) reached over 70%. And the purity of tellurium reached 6N.
基金financially supported by the National Natural Science Foundation of China(52130109)。
文摘Centrifugal casting of ductile iron pipe is a high-temperature,semi-continuous production process.However,conducting laboratory research on the solidification process of centrifugal casting of ductile iron pipe presents significant challenges.In this study,a novel research method was introduced for investigating the solidification process of ductile iron pipe,namely thermal simulation of ductile iron pipe.Comparative research was conducted on the microstructure and properties of the thermal simulation sample and the ductile iron pipe.The findings indicate that the thermal simulation sample and ductile iron pipe exhibit good heat transfer similarity and microstructure similarity.The difference of cooling rate between thermal simulation sample and ductile pipe is less than 0.24℃·s^(-1),and the difference of microstructure content of free cementite,ferrite,and pearlite is less than 5%.The tensile strength of annealed ductile iron pipe is 466 MPa,with an elongation of 16.1%and a Brinell hardness of 156.5 HBW.In comparison,the tensile strength of annealed thermal simulation sample is 482.0 MPa,with an elongation of 15.5%and a Brinell hardness of 159.0 HBW.These results suggest that the thermal simulation experimental research method is both scientific and feasible,offering an objective,reliable,and cost-effective approach to laboratory research on ductile iron pipe.
