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
Under certain accident conditions in particle accelerators,high-power beam irradiation may damage vacuum pipes,magnets,and other key equipment.Therefore,machine protection for high-power accelerators is critical to en...Under certain accident conditions in particle accelerators,high-power beam irradiation may damage vacuum pipes,magnets,and other key equipment.Therefore,machine protection for high-power accelerators is critical to ensure safe operation.It is important to study radiation damage to materials to support the design and operation of machine protection systems.In the shock-wave regime,a pronounced hydrodynamic tunneling effect occurs within materials.The traditional one-way coupling simulation method results in substantial errors in this regime.Therefore,a bidirectional iterative coupling simulation method was developed.This method enables the bidirectional coupling of the Monte Carlo code FLUKA and the thermodynamic program Ansys-Autodyn.Density changes are monitored during the simulations,and the updated density is promptly fed back to FLUKA.The program remodels the target with the new density distribution to calculate the new energy deposition distribution,which is then returned to Autodyn for subsequent simulations.This iterative process continues until the entire beam has completed the energy deposition process.Compared to existing methods,this automated method significantly improves the efficiency of the coupled simulations and reduces the possibility of human error.The HRMT-12 beam irradiation experiment at CERN was used for a benchmark study,and simulations were conducted and compared using different equations of state.The results demonstrate the efficiency and accuracy of this simulation method.Compared to complex and costly beam irradiation experiments,this approach is expected to provide fast and cost-effective scientific guidance for the machine protection of high-power accelerators.Considering the severe consequences of the hydrodynamic tunneling effect,machine protection components such as beam collimators,absorbers,and dump blocks should adopt low-density materials to reduce the energy deposition density.Beam dilution may be required in beam dumping systems to avoid target damage.This method can be applied to the redundancy design of such beam dumping systems.展开更多
The India-Asia collision resulted in the formation of Qinghai-Tibet Plateau.Lower crustal flow model was proposed to explain the mechanism of Cenozoic tectonic deformation of Qinghai-Tibet Plateau.In this study,we pro...The India-Asia collision resulted in the formation of Qinghai-Tibet Plateau.Lower crustal flow model was proposed to explain the mechanism of Cenozoic tectonic deformation of Qinghai-Tibet Plateau.In this study,we propose a new approach by combining centrifugal analog modeling with numerical simulation to simulate the tectonic uplift history of the plateau based on the lower crustal flow model,and to investigate the material migration characteristics and the influence of crustal motion velocity and ductile layer viscosity on the plateau tectonic geomorphology.The models reproduce steep-sided flat-topped geomorphic features and clockwise rotation of the material at eastern Himalayan Syntaxis,verifying the rationality of the models.The results show that the greater the crustal motion velocity and the greater the ductile layer viscosity,the steeper the terrain change;and conversely,the smaller the crustal motion velocity and the smaller the ductile layer viscosity,the gentler the terrain change.This study further indicates that the weak lower crust plays an important role in the formation of geomorphic features and material migration characteristics of Qinghai-Tibet Plateau,and provides a new insight for the study of the uplift mechanism of the Tibetan Plateau.展开更多
The Sichuan-Yunnan region,located at the southeastern margin of the Qinghai-Xizang Plateau,serves as a key channel for the southeastward extrusion of plateau material.The characteristics of crustal deformation and the...The Sichuan-Yunnan region,located at the southeastern margin of the Qinghai-Xizang Plateau,serves as a key channel for the southeastward extrusion of plateau material.The characteristics of crustal deformation and the mechanisms of deep material flow have been central topics of interest in geoscience research.In this work,a three-dimensional viscoelastic-plastic finite element model including the upper and mid-lower crust was established,constrained by GNSS horizontal crustal velocity observations and incorporating maj or active faults and geophysical survey data to explore the contribution of mid-lower crustal flow to surface deformation and its coupling with faults.Comparison of modeling experiments shows that relying solely on boundary loading or uniform layering assumptions fails to reproduce the GNSS observed velocities.We introduce a mid-lower crustal low-velocity weak zone,derived from the latest seismic velocity structure models.The new model improves the fit to GNSS observations.Tests of different viscosity coefficients in the low-velocity zone indicate an optimal viscosity range of 7.5×10^(19)-1×10^(20)Pa·s.Vertical profiles reveal that mid-lower crustal material motion is mainly concentrated at depths of 20-40 km,forming localized channelized flow in low-velocity zone with a typical Poiseuille velocity profile which indicates a ductile,fluid-like behavior with the lowvelocity zone serving as primary pathways for deep material transport.The results further show that under the geometric constraints of upper-crustal faults,the mid-lower crustal flow contributes approximately 1-3 mm/a to surface deformation,primarily concentrated along major faults.This indicates that faults play a key role in constraining and modulating the transmission of deep-seated dynamics to shallow surface deformation.However,the contribution of mid-lower crustal flow is also significant;neglecting its influence on surface deformation would lead to an incomplete understanding of the deformation pattern and bias the interpretation of block boundaries and crustal kinematic segmentation.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
Increasing evidence showed that histone deacetylase 6(HDAC6)dysfunction is directly associated with the onset and progression of various diseases,especially cancers,making the development of HDAC6-targeted anti-tumor ...Increasing evidence showed that histone deacetylase 6(HDAC6)dysfunction is directly associated with the onset and progression of various diseases,especially cancers,making the development of HDAC6-targeted anti-tumor agents a research hotspot.In this study,artificial intelligence(AI)technology and molecular simulation strategies were fully integrated to construct an efficient and precise drug screening pipeline,which combined Voting strategy based on compound-protein interaction(CPI)prediction models,cascade molecular docking,and molecular dynamic(MD)simulations.The biological potential of the screened compounds was further evaluated through enzymatic and cellular activity assays.Among the identified compounds,Cmpd.18 exhibited more potent HDAC6 enzyme inhibitory activity(IC_(50)=5.41 nM)than that of tubastatin A(TubA)(IC_(50)=15.11 nM),along with a favorable subtype selectivity profile(selectivity index z 117.23 for HDAC1),which was further verified by the Western blot analysis.Additionally,Cmpd.18 induced G2/M phase arrest and promoted apoptosis in HCT-116 cells,exerting desirable antiproliferative activity(IC_(50)=2.59 mM).Furthermore,based on long-term MD simulation trajectory,the key residues facilitating Cmpd.18's binding were identified by decomposition free energy analysis,thereby elucidating its binding mechanism.Moreover,the representative conformation analysis also indicated that Cmpd.18 could stably bind to the active pocket in an effective conformation,thus demonstrating the potential for in-depth research of the 2-(2-phenoxyethyl)pyridazin-3(2H)-one scaffold.展开更多
The 2025 M_(w)7.7 Myanmar earthquake highlighted the challenge of near-fault seismic intensity field reconstruction due to sparse seismic networks.To address this limitation,a framework was proposed integrating seismi...The 2025 M_(w)7.7 Myanmar earthquake highlighted the challenge of near-fault seismic intensity field reconstruction due to sparse seismic networks.To address this limitation,a framework was proposed integrating seismic wave simulation with a data-constrained finite-fault rupture model.The constraint is implemented by identifying the optimal ground motion models(GMMs)through a scoring system that selects the best-fit GMMs to mid-and far-field China Earthquake Networks Center(CENC)seismic network data;and applying the optimal GMMs to refine the rupture model parameters for near-fault intensity field simulation.The simulated near-fault seismic intensity field reproduces seismic intensities collected from Myanmar’s sparse seismic network and concentrated in≥Ⅷintensity zones within 50 km of the projected fault plane;and identifies abnormal intensity regions exhibiting≥Ⅹintensity along the Meiktila-Naypyidaw corridor and near Shwebo that are attributed to soft soil amplification effects and near-fault directivity.This framework can also be applied to post-earthquake assessments in other similar regions.展开更多
Glutathione peroxidase, the first example of selenoproteins identified in mammals, was subjected to force field calculations and molecular dynamics in order to enable a clearer comprehension of enzymatic selenium cata...Glutathione peroxidase, the first example of selenoproteins identified in mammals, was subjected to force field calculations and molecular dynamics in order to enable a clearer comprehension of enzymatic selenium catalysis. Starting from the established X-ray structure of bovine GPX, all kinetically defined intermediates and enzyme substrate complexes were modelled. The models thus obtained support the hypothesis that the essential steps of the catalysis are three distinct redox changes of the active site selenium which, in the ground state, presents itself at the surface of selenoperoxidases as the center of a characteristic triad built by selenocysteine, glutarnine and tryptophan. In GPX, four arginine residues and a lysine residue provide an electrostatic architecture which, in each reductive step, directs the donor substrate GSH towards the catalytic center in such a way that 1ts sulfhydryl group must react with the selenium moiety. To this end, different equally efficient modes of substrate binding appear possible. The models are consistent with substrate specificity data, kinetic pattern and other functional characteristics of the enzyme. Comparison of molecular models of GPX with those of other members of the GPX superfamily reveals that the cosubstrate binding mechanisrns are unique for the classical type of cytosolic glutathione peroxidases but cannot operate e. g. in plasma GPX and phospholipid hydroperoxide GPX. The structural differences between the selenoperoxidases, shown to be relevant to their specificities, are discussed in terms of functional diversification within the GPX superfamily展开更多
A method for determination of tool-chip contact length is theoreticallypresented in orthogonal metal machining. By using computer simulation and based on the analyses ofthe elastro-plastic deformation with lagrangian ...A method for determination of tool-chip contact length is theoreticallypresented in orthogonal metal machining. By using computer simulation and based on the analyses ofthe elastro-plastic deformation with lagrangian finite element method in the deformation zone, theaccumulated representative length of the low layer, the tool-chip contact length of the chipcontacting the tool rake are calculated, experimental studies are also carried out with 0.2 percentcarbon steel. It is shown that the tool-chip contact lengths obtained from computer simulation havea good agreement with those of measured values.展开更多
Ca (II) speciation and effect of Gd (III) speciation on Ca (II) speciation in human blood plasma were studied by computer simulation. [CaHCO3](-) is a predominant compound species of Ca (II). Gd (III) can compete with...Ca (II) speciation and effect of Gd (III) speciation on Ca (II) speciation in human blood plasma were studied by computer simulation. [CaHCO3](-) is a predominant compound species of Ca (II). Gd (III) can compete with Ca (II) for biological molecules. The presence of Gd (III) results in a increase of concentration of free Ca (II) and a decrease of concentration of Ca (II) compounds.展开更多
The structure and properties of molten salt solution o J Li,K|F,Cl system have been investiged by computerized simulation of molecular dynamic method.The partial RDF,the partial molar energy of mixing and the diffusio...The structure and properties of molten salt solution o J Li,K|F,Cl system have been investiged by computerized simulation of molecular dynamic method.The partial RDF,the partial molar energy of mixing and the diffusion coeffients of Li^+,K^+,F^- and Cl^- have been calculated. The results are in agreement with the experimental values.The regularities of the distribution of ions and mieroscopic holes are discussed based on the results of computerized simulation.展开更多
To further reduce the explosive thickness and to improve the bonding quality of titanium/steel composite plates,explosive welding experiments of TA1/Q235 were conducted using a low detonation velocity explosive(53#)un...To further reduce the explosive thickness and to improve the bonding quality of titanium/steel composite plates,explosive welding experiments of TA1/Q235 were conducted using a low detonation velocity explosive(53#)under the guidance of the explosive welding lower limit principle with the flyer plate thicknesses of 1,2,and 4 mm and gaps of 3,6,and 8 mm.The weldability window for titanium/steel explosive welding was calculated,and a quantitative relationship between dynamic and static process parameters was developed.Aβ-V_(p) high-speed inclined collision model was proposed,and two-dimensional numerical simulations for the explosive welding tests were performed using the smoothed particle hydrodynamics(SPH)algorithm,revealing the growth evolution mechanisms of the typical waveform morphology characteristics.Through microstructural characterization techniques,such as optical microscope,scanning electron microscope,energy dispersive spectrometer,and electron backscattered diffractometer,and mechanical property tests in terms of shear strength,bending performance,and impact toughness,the microstructure and mechanical properties of the interfaces of explosively welded TA1/Q235 composite plates were investigated.Results show that the quality of interface bonding is excellent,presenting typical waveform morphology with an average interface shear strength above 330 MPa and an average impact toughness exceeding 81 J.All samples can be bent to 180°without significant delamination or cracking defects.展开更多
Apocytochrome b5 with a typical heme-binding motif of HPGG, and its variants with mutated motifs, GPGG, GPGH, HVGG, and HPGP, have been subjected to molecular dynamics simulation. Comparison of the dynamic consequence...Apocytochrome b5 with a typical heme-binding motif of HPGG, and its variants with mutated motifs, GPGG, GPGH, HVGG, and HPGP, have been subjected to molecular dynamics simulation. Comparison of the dynamic consequences has revealed the crucial role of HPGG in assembling the heine group of cytochrome b5 and in modulating protein structure, property and function.展开更多
The insoluble species of Gd ( Ⅲ ) in human blood plasma were investigated by computer simulation. The distribution of the Gd(Ⅲ ) species was obtained. It was found that most of the Gd( Ⅲ ) ions were bound to p...The insoluble species of Gd ( Ⅲ ) in human blood plasma were investigated by computer simulation. The distribution of the Gd(Ⅲ ) species was obtained. It was found that most of the Gd( Ⅲ ) ions were bound to phosphate to form precipitate GdPO4 at the concentration of 1. 000 10-7 mol/L and when the concentration of the Gd (Ⅲ ) increased to 3. 750 X 10-4 mol/L, in excess of the concentration of phosphate, the Gd ( Ⅲ ) ions were bound to carbonate to form another kind of precipitate, Gd2(CO3)3.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
The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope ...The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.展开更多
Heat treatment processes, such as annealing and quenching, are crucial in determining residual stress evolution, microstructural changes and mechanical properties of metallic materials, with residual stresses playing ...Heat treatment processes, such as annealing and quenching, are crucial in determining residual stress evolution, microstructural changes and mechanical properties of metallic materials, with residual stresses playing a greater role in the performance of components. This paper investigates the effect of heat treatment on residual stresses induced in AISI 1025, manufactured using LENS. Finite element model was developed and simulated to analyze residual stress development. AISI 1025 samples suitable for tool and die applications in Fused Deposition Modelling (FDM) filament production, were fabricated using Laser Engineered Net Shaping (LENS) process, followed by heat treatment where annealing and quenching processes were done. The material’s microstructure, residual stress and hardness of heat-treated samples under investigation, were compared against the as-built samples. The results indicated that after annealing, tensile residual stresses were reduced by 93%, resulting in a reduced crack growth rate, compared to the as-built sample, although the hardness was reduced significantly by 25%. On the other hand, high tensile residual stresses of 425 ± 14 MPa were recorded after quenching process with an improvement of hardness by 21%.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
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supported by the National Natural Science Foundation of China(No.12275196)。
文摘Under certain accident conditions in particle accelerators,high-power beam irradiation may damage vacuum pipes,magnets,and other key equipment.Therefore,machine protection for high-power accelerators is critical to ensure safe operation.It is important to study radiation damage to materials to support the design and operation of machine protection systems.In the shock-wave regime,a pronounced hydrodynamic tunneling effect occurs within materials.The traditional one-way coupling simulation method results in substantial errors in this regime.Therefore,a bidirectional iterative coupling simulation method was developed.This method enables the bidirectional coupling of the Monte Carlo code FLUKA and the thermodynamic program Ansys-Autodyn.Density changes are monitored during the simulations,and the updated density is promptly fed back to FLUKA.The program remodels the target with the new density distribution to calculate the new energy deposition distribution,which is then returned to Autodyn for subsequent simulations.This iterative process continues until the entire beam has completed the energy deposition process.Compared to existing methods,this automated method significantly improves the efficiency of the coupled simulations and reduces the possibility of human error.The HRMT-12 beam irradiation experiment at CERN was used for a benchmark study,and simulations were conducted and compared using different equations of state.The results demonstrate the efficiency and accuracy of this simulation method.Compared to complex and costly beam irradiation experiments,this approach is expected to provide fast and cost-effective scientific guidance for the machine protection of high-power accelerators.Considering the severe consequences of the hydrodynamic tunneling effect,machine protection components such as beam collimators,absorbers,and dump blocks should adopt low-density materials to reduce the energy deposition density.Beam dilution may be required in beam dumping systems to avoid target damage.This method can be applied to the redundancy design of such beam dumping systems.
基金supported by Excellent Research Group Project for Multiphase Evolution in Hyper-Gravity of the National Natural Science Foundation of China(No.52588202)。
文摘The India-Asia collision resulted in the formation of Qinghai-Tibet Plateau.Lower crustal flow model was proposed to explain the mechanism of Cenozoic tectonic deformation of Qinghai-Tibet Plateau.In this study,we propose a new approach by combining centrifugal analog modeling with numerical simulation to simulate the tectonic uplift history of the plateau based on the lower crustal flow model,and to investigate the material migration characteristics and the influence of crustal motion velocity and ductile layer viscosity on the plateau tectonic geomorphology.The models reproduce steep-sided flat-topped geomorphic features and clockwise rotation of the material at eastern Himalayan Syntaxis,verifying the rationality of the models.The results show that the greater the crustal motion velocity and the greater the ductile layer viscosity,the steeper the terrain change;and conversely,the smaller the crustal motion velocity and the smaller the ductile layer viscosity,the gentler the terrain change.This study further indicates that the weak lower crust plays an important role in the formation of geomorphic features and material migration characteristics of Qinghai-Tibet Plateau,and provides a new insight for the study of the uplift mechanism of the Tibetan Plateau.
基金co-supported by the National Key Research and Development Program of China(2021YFC3000604)the Key Program of the National Natural Science Foundation of China(42130101)。
文摘The Sichuan-Yunnan region,located at the southeastern margin of the Qinghai-Xizang Plateau,serves as a key channel for the southeastward extrusion of plateau material.The characteristics of crustal deformation and the mechanisms of deep material flow have been central topics of interest in geoscience research.In this work,a three-dimensional viscoelastic-plastic finite element model including the upper and mid-lower crust was established,constrained by GNSS horizontal crustal velocity observations and incorporating maj or active faults and geophysical survey data to explore the contribution of mid-lower crustal flow to surface deformation and its coupling with faults.Comparison of modeling experiments shows that relying solely on boundary loading or uniform layering assumptions fails to reproduce the GNSS observed velocities.We introduce a mid-lower crustal low-velocity weak zone,derived from the latest seismic velocity structure models.The new model improves the fit to GNSS observations.Tests of different viscosity coefficients in the low-velocity zone indicate an optimal viscosity range of 7.5×10^(19)-1×10^(20)Pa·s.Vertical profiles reveal that mid-lower crustal material motion is mainly concentrated at depths of 20-40 km,forming localized channelized flow in low-velocity zone with a typical Poiseuille velocity profile which indicates a ductile,fluid-like behavior with the lowvelocity zone serving as primary pathways for deep material transport.The results further show that under the geometric constraints of upper-crustal faults,the mid-lower crustal flow contributes approximately 1-3 mm/a to surface deformation,primarily concentrated along major faults.This indicates that faults play a key role in constraining and modulating the transmission of deep-seated dynamics to shallow surface deformation.However,the contribution of mid-lower crustal flow is also significant;neglecting its influence on surface deformation would lead to an incomplete understanding of the deformation pattern and bias the interpretation of block boundaries and crustal kinematic segmentation.
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 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Scientific Research Fund of Institute of Engineering Mechanics,China Earthquake Administration under Grant No.2023C01National Natural Science Foundation of China under Grant No.52478570Distinguished Young Scholars Program of the Natural Science Foundation of Heilongjiang Province,China under Grant No.JQ2024E002。
文摘The 2025 M_(w)7.7 Myanmar earthquake highlighted the challenge of near-fault seismic intensity field reconstruction due to sparse seismic networks.To address this limitation,a framework was proposed integrating seismic wave simulation with a data-constrained finite-fault rupture model.The constraint is implemented by identifying the optimal ground motion models(GMMs)through a scoring system that selects the best-fit GMMs to mid-and far-field China Earthquake Networks Center(CENC)seismic network data;and applying the optimal GMMs to refine the rupture model parameters for near-fault intensity field simulation.The simulated near-fault seismic intensity field reproduces seismic intensities collected from Myanmar’s sparse seismic network and concentrated in≥Ⅷintensity zones within 50 km of the projected fault plane;and identifies abnormal intensity regions exhibiting≥Ⅹintensity along the Meiktila-Naypyidaw corridor and near Shwebo that are attributed to soft soil amplification effects and near-fault directivity.This framework can also be applied to post-earthquake assessments in other similar regions.
文摘Glutathione peroxidase, the first example of selenoproteins identified in mammals, was subjected to force field calculations and molecular dynamics in order to enable a clearer comprehension of enzymatic selenium catalysis. Starting from the established X-ray structure of bovine GPX, all kinetically defined intermediates and enzyme substrate complexes were modelled. The models thus obtained support the hypothesis that the essential steps of the catalysis are three distinct redox changes of the active site selenium which, in the ground state, presents itself at the surface of selenoperoxidases as the center of a characteristic triad built by selenocysteine, glutarnine and tryptophan. In GPX, four arginine residues and a lysine residue provide an electrostatic architecture which, in each reductive step, directs the donor substrate GSH towards the catalytic center in such a way that 1ts sulfhydryl group must react with the selenium moiety. To this end, different equally efficient modes of substrate binding appear possible. The models are consistent with substrate specificity data, kinetic pattern and other functional characteristics of the enzyme. Comparison of molecular models of GPX with those of other members of the GPX superfamily reveals that the cosubstrate binding mechanisrns are unique for the classical type of cytosolic glutathione peroxidases but cannot operate e. g. in plasma GPX and phospholipid hydroperoxide GPX. The structural differences between the selenoperoxidases, shown to be relevant to their specificities, are discussed in terms of functional diversification within the GPX superfamily
基金This project is supported by Provincial Natural Science Foundation of Heilongjiang(No.A9809).
文摘A method for determination of tool-chip contact length is theoreticallypresented in orthogonal metal machining. By using computer simulation and based on the analyses ofthe elastro-plastic deformation with lagrangian finite element method in the deformation zone, theaccumulated representative length of the low layer, the tool-chip contact length of the chipcontacting the tool rake are calculated, experimental studies are also carried out with 0.2 percentcarbon steel. It is shown that the tool-chip contact lengths obtained from computer simulation havea good agreement with those of measured values.
基金the NSFC for financial support of this work (Project Nos.29890280, 29971029).
文摘Ca (II) speciation and effect of Gd (III) speciation on Ca (II) speciation in human blood plasma were studied by computer simulation. [CaHCO3](-) is a predominant compound species of Ca (II). Gd (III) can compete with Ca (II) for biological molecules. The presence of Gd (III) results in a increase of concentration of free Ca (II) and a decrease of concentration of Ca (II) compounds.
文摘The structure and properties of molten salt solution o J Li,K|F,Cl system have been investiged by computerized simulation of molecular dynamic method.The partial RDF,the partial molar energy of mixing and the diffusion coeffients of Li^+,K^+,F^- and Cl^- have been calculated. The results are in agreement with the experimental values.The regularities of the distribution of ions and mieroscopic holes are discussed based on the results of computerized simulation.
基金Jiangsu Provincial Natural Science Foundation of China(BK20211232)2023 Major Science and Technology Projects of Nanjing City(202309011)。
文摘To further reduce the explosive thickness and to improve the bonding quality of titanium/steel composite plates,explosive welding experiments of TA1/Q235 were conducted using a low detonation velocity explosive(53#)under the guidance of the explosive welding lower limit principle with the flyer plate thicknesses of 1,2,and 4 mm and gaps of 3,6,and 8 mm.The weldability window for titanium/steel explosive welding was calculated,and a quantitative relationship between dynamic and static process parameters was developed.Aβ-V_(p) high-speed inclined collision model was proposed,and two-dimensional numerical simulations for the explosive welding tests were performed using the smoothed particle hydrodynamics(SPH)algorithm,revealing the growth evolution mechanisms of the typical waveform morphology characteristics.Through microstructural characterization techniques,such as optical microscope,scanning electron microscope,energy dispersive spectrometer,and electron backscattered diffractometer,and mechanical property tests in terms of shear strength,bending performance,and impact toughness,the microstructure and mechanical properties of the interfaces of explosively welded TA1/Q235 composite plates were investigated.Results show that the quality of interface bonding is excellent,presenting typical waveform morphology with an average interface shear strength above 330 MPa and an average impact toughness exceeding 81 J.All samples can be bent to 180°without significant delamination or cracking defects.
基金supported by the initial foundation for Ph.D.introduced into University of South China(No.506XJQ06001).
文摘Apocytochrome b5 with a typical heme-binding motif of HPGG, and its variants with mutated motifs, GPGG, GPGH, HVGG, and HPGP, have been subjected to molecular dynamics simulation. Comparison of the dynamic consequences has revealed the crucial role of HPGG in assembling the heine group of cytochrome b5 and in modulating protein structure, property and function.
基金National Natural Science Foundation of China(Nos.29890280,29971029).
文摘The insoluble species of Gd ( Ⅲ ) in human blood plasma were investigated by computer simulation. The distribution of the Gd(Ⅲ ) species was obtained. It was found that most of the Gd( Ⅲ ) ions were bound to phosphate to form precipitate GdPO4 at the concentration of 1. 000 10-7 mol/L and when the concentration of the Gd (Ⅲ ) increased to 3. 750 X 10-4 mol/L, in excess of the concentration of phosphate, the Gd ( Ⅲ ) ions were bound to carbonate to form another kind of precipitate, Gd2(CO3)3.
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Funded by the National Natural Science Foundation of China Academy of Engineering Physics and Jointly Setup"NSAF"Joint Fund(No.U1430119)。
文摘The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.
文摘Heat treatment processes, such as annealing and quenching, are crucial in determining residual stress evolution, microstructural changes and mechanical properties of metallic materials, with residual stresses playing a greater role in the performance of components. This paper investigates the effect of heat treatment on residual stresses induced in AISI 1025, manufactured using LENS. Finite element model was developed and simulated to analyze residual stress development. AISI 1025 samples suitable for tool and die applications in Fused Deposition Modelling (FDM) filament production, were fabricated using Laser Engineered Net Shaping (LENS) process, followed by heat treatment where annealing and quenching processes were done. The material’s microstructure, residual stress and hardness of heat-treated samples under investigation, were compared against the as-built samples. The results indicated that after annealing, tensile residual stresses were reduced by 93%, resulting in a reduced crack growth rate, compared to the as-built sample, although the hardness was reduced significantly by 25%. On the other hand, high tensile residual stresses of 425 ± 14 MPa were recorded after quenching process with an improvement of hardness by 21%.
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.
