Molecular dynamics (MD) simulations of monocrystalline copper (100) surface during nanomachining process were performed based on a new 3D simulation model. The material removal mechanism and system temperature dis...Molecular dynamics (MD) simulations of monocrystalline copper (100) surface during nanomachining process were performed based on a new 3D simulation model. The material removal mechanism and system temperature distribution were discussed. The simulation results indicate that the system temperature distribution presents a roughly concentric shape, a steep temperature gradient is observed in diamond cutting tool, and the highest temperature is located in chip. Centrosymmetry parameter method was used to monitor defect structures. Dislocations and vacancies are the two principal types of defect structures. Residual defect structures impose a major change on the workpiece physical properties and machined surface quality. The defect structures in workpiece are temperature dependent. As the temperature increases, the dislocations are mainly mediated from the workpiece surface, while the others are dissociated into point defects. The relatively high cutting speed used in nanomachining results in less defect structures, beneficial to obtain highly machined surface quality.展开更多
The ethanol oxidation reaction is a significant anodic reaction for direct alcohol fuel cells.The most commonly used catalysts for this reaction are Pt‐based materials;however,Pt‐based electrocatalysts cause carbon ...The ethanol oxidation reaction is a significant anodic reaction for direct alcohol fuel cells.The most commonly used catalysts for this reaction are Pt‐based materials;however,Pt‐based electrocatalysts cause carbon monoxide poisoning with intermediates before the complete transformation of alcohol to CO_(2).Herein,we present hierarchical AgAu bimetallic nanoarchitectures for ethanol electrooxidation,which were fabricated via a partial galvanic reduction reaction between Ag and HAuCl_(4).The ethanol electrooxidation performance of the optimal AgAu nanohybrid was increased to 1834 mA mg^(‒1),which is almost 10 times higher than that of the pristine Au catalyst(190 mA mg^(‒1))in alkaline solutions.This was achieved by introducing Ag into the Au catalyst and controlling the time of the replacement reaction.The heterostructure also presents a higher current density than that of commercial Pt/C(1574 mA mg^(‒1)).Density functional theory calculations revealed that the enhanced activity and stability may stem from unavoidable defects on the surface of the integrated AgAu nanoarchitectures.Ethanol oxidation reactions over these defects are more energetically favorable,which facilitates the oxidative removal of carbonaceous poison and boosts the combination with radicals on adjacent Au active sites.展开更多
This paper presents a node shift method to find the optimal distribution of nodes in single-layer reticulated shells. The optimization process searches for the minimum strain energy configuration and this leads to red...This paper presents a node shift method to find the optimal distribution of nodes in single-layer reticulated shells. The optimization process searches for the minimum strain energy configuration and this leads to reduced sensitivity in initial imper- fections. Strain energy sensitivity numbers are derived for free shift and restricted shift where nodes can move freely in the 3D space or have to move within a predefmed surface respectively. Numerical examples demonstrate the efficiency of the proposed approach. It was found that optimized structures achieve higher ultimate load and are less sensitive to imperfections than the initial structure. The configuration of the final structure is closely related to factors like the initial structural configuration, spatial conditions, etc. Based on different initial conditions, architects can be provided with diverse reasonable structures. Furthermore, by amending the defined shapes and nodal distributions, it is possible to improve the mechanical behavior of the structures.展开更多
Molecular dynamics simulations are employed to study the nanometric machining process of single crystal nickel. Atoms from different machining zones had different atomic crystal structures owing to the differences in ...Molecular dynamics simulations are employed to study the nanometric machining process of single crystal nickel. Atoms from different machining zones had different atomic crystal structures owing to the differences in the actions of the cutting tool. The stacking fault tetrahedral was formed by a series of dislocation reactions, and it maintained the stable structure after the dislocation reactions. In addition, evidence of crystal transition and recovery was found by analyzing the number variations in different types of atoms in the primary shear zone, amorphous region, and crystalline region. The effects of machining speed on the cutting force, chip and subsurface defects, and temperature of the contact zone between the tool and workpiece were investigated. The results suggest that higher the machining speed, larger is the cutting force. The degree of amorphousness of chip atoms and the depth and extent of subsurface defects increase with the machining speed. The average friction coefficient first decreases and then increases with the machining speed because of the temperature difference between the chip and machining surface.展开更多
基金Project (50925521) supported by the National Natural Science Fund for Distinguished Young Scholars of China
文摘Molecular dynamics (MD) simulations of monocrystalline copper (100) surface during nanomachining process were performed based on a new 3D simulation model. The material removal mechanism and system temperature distribution were discussed. The simulation results indicate that the system temperature distribution presents a roughly concentric shape, a steep temperature gradient is observed in diamond cutting tool, and the highest temperature is located in chip. Centrosymmetry parameter method was used to monitor defect structures. Dislocations and vacancies are the two principal types of defect structures. Residual defect structures impose a major change on the workpiece physical properties and machined surface quality. The defect structures in workpiece are temperature dependent. As the temperature increases, the dislocations are mainly mediated from the workpiece surface, while the others are dissociated into point defects. The relatively high cutting speed used in nanomachining results in less defect structures, beneficial to obtain highly machined surface quality.
文摘The ethanol oxidation reaction is a significant anodic reaction for direct alcohol fuel cells.The most commonly used catalysts for this reaction are Pt‐based materials;however,Pt‐based electrocatalysts cause carbon monoxide poisoning with intermediates before the complete transformation of alcohol to CO_(2).Herein,we present hierarchical AgAu bimetallic nanoarchitectures for ethanol electrooxidation,which were fabricated via a partial galvanic reduction reaction between Ag and HAuCl_(4).The ethanol electrooxidation performance of the optimal AgAu nanohybrid was increased to 1834 mA mg^(‒1),which is almost 10 times higher than that of the pristine Au catalyst(190 mA mg^(‒1))in alkaline solutions.This was achieved by introducing Ag into the Au catalyst and controlling the time of the replacement reaction.The heterostructure also presents a higher current density than that of commercial Pt/C(1574 mA mg^(‒1)).Density functional theory calculations revealed that the enhanced activity and stability may stem from unavoidable defects on the surface of the integrated AgAu nanoarchitectures.Ethanol oxidation reactions over these defects are more energetically favorable,which facilitates the oxidative removal of carbonaceous poison and boosts the combination with radicals on adjacent Au active sites.
基金Project supported by the National Natural Science Foundation of China (No. 50978075)
文摘This paper presents a node shift method to find the optimal distribution of nodes in single-layer reticulated shells. The optimization process searches for the minimum strain energy configuration and this leads to reduced sensitivity in initial imper- fections. Strain energy sensitivity numbers are derived for free shift and restricted shift where nodes can move freely in the 3D space or have to move within a predefmed surface respectively. Numerical examples demonstrate the efficiency of the proposed approach. It was found that optimized structures achieve higher ultimate load and are less sensitive to imperfections than the initial structure. The configuration of the final structure is closely related to factors like the initial structural configuration, spatial conditions, etc. Based on different initial conditions, architects can be provided with diverse reasonable structures. Furthermore, by amending the defined shapes and nodal distributions, it is possible to improve the mechanical behavior of the structures.
基金supported by the National Natural Science Foundation of China(Grant Nos,51375082)
文摘Molecular dynamics simulations are employed to study the nanometric machining process of single crystal nickel. Atoms from different machining zones had different atomic crystal structures owing to the differences in the actions of the cutting tool. The stacking fault tetrahedral was formed by a series of dislocation reactions, and it maintained the stable structure after the dislocation reactions. In addition, evidence of crystal transition and recovery was found by analyzing the number variations in different types of atoms in the primary shear zone, amorphous region, and crystalline region. The effects of machining speed on the cutting force, chip and subsurface defects, and temperature of the contact zone between the tool and workpiece were investigated. The results suggest that higher the machining speed, larger is the cutting force. The degree of amorphousness of chip atoms and the depth and extent of subsurface defects increase with the machining speed. The average friction coefficient first decreases and then increases with the machining speed because of the temperature difference between the chip and machining surface.