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Electrical double layer （EDL） capacitors based on recently emergent graphene materials have shown several folds performance improvement compared to conventional porous carbon materials, driving a wave of technology breakthrough in portable and renewable energy storage. Accordingly, much interest has been generated to pursue a comprehensive understanding of the fundamental yet elusive double layer structure at file electrode~electrolyte interface. In this paper, we carried out comprehensive molecular dynamics simulations to obtain a com- prehensive picture of how ion type, solvent properties, and charging conditions affect the EDL structure at the graphene electrode surface, and thereby its contribution to capacitance. We show that different symmetrical monovalent aqueous electrolytes M~X- （M~ = Na~, K~, Rb＋, and Cs＋; X- = F-, CI-, and I ） indeed have distinctive EDL structures. Larger ions, such as, Rb＊, Cs＊, C1, and I, undergo partial dehydration and penetrate through the first water layer next to the graphene electrode surfaces under charging. As such, the electrical potential distribution through the EDL strongly depends on the ion type. Interestingly, we further reveal that the water can play a critical role in determining the capacitance value. The change of dielectric constant of water in different electrolytes largely cancels out the variance in electric potential drop across the EDL of different ion type. Our simulation sheds new lights on how the interplay between solvent molecules and EDL structure cooperatively contributes to capacitance, which agrees with our experimental results well.

Nitrogen-doped graphene （NG） was successfully synthesized by a novel, facile, and scalable bottom-up method. The annealed NG （NG-A） possessed high specific surface area and a hierarchical porous texture, and exhibited remarkably improved electrocatalytic activity in the oxygen reduction reaction in both alkaline and acidic media. Ab initio molecular dynamic simulations indicated that rapid H transfer and the thermodynamic stability of six-membered N structures promoted the transformation of N-containing species from pyrrolic to pyridinic at 600 ℃ In O2-staturated 0.1 M KOH solution, the half-wave potential （El/2） of NG-A was only 62 mV lower than that of a commercial Pt/C catalyst, and the limiting current density of NG-A was 0.5 mA.cm-2 larger than that of Pt/C. Koutecky-Levich （K-L） plots and rotating ring-disk electrode measurement indicated a four-electron- transfer pathway in NG-A, which could be ascribed to its high content of pyridinic N.

Soft metals are often used for space mechanism lubrication because of their low shear strength. In outer space, the vibration of spatial mechanism will occur when there is a small disturbance due to the effects of microgravity environment. Studies on the friction properties of soft metals in vibration environment could contribute to the application of space lubrication materials. Taking a clearance joint as an example, the relative motion between the shaft and the bearing is simplified to a sliding contact between a cylinder and two smooth contact bodies. A molecular dynamics model of the collision sliding contact between a rigid cylindrical indenter and an elastic substrate is established. The effects of sliding velocity, collision velocity and indenter radius on the friction properties of soft metals are studied. The results show that the Ag substrate and Au substrate present strong adhesion to the Fe indenter. The indenter and the substrate are always in a state of adhesive sliding contact. The larger the initial collision velocity of the indenter, the higher the friction force. The friction force shows great values as the sliding velocity increases. As the increase of indenter radius, the contact area is enlarged, which results in a high friction force. The adhesion of the Cu substrate to the Fe indenter is weak, so the friction force shows a low value, and the friction performance of Cu is the best, while the friction performance of Au is the worst. 软金属因剪切强度低, 具有一定的抗压强度和韧性, 常用于空间机构润滑。空间微重力环境导致运动机构在很小的扰动下发生颤振, 研究颤振环境下软金属的摩擦性能对于空间润滑材料应用有非常重要的意义。以空间间隙铰链为例, 将轴与轴承的相对运动简化为圆柱体与基体的碰撞滑动接触运动, 建立了刚性圆柱压头与弹性基体碰撞滑动接触的分子动力学模型, 研究了滑动速度、碰撞速度和压头半径对软金属摩擦性能的影响。结果表明: Ag基体和Au基体对Fe压头的黏着作用较强; 压头与基体始终处于黏着滑动状态, 压头初始碰撞速度越大, 摩擦力越大; 随着滑动速度的增加, 摩擦力增大; 压头半径增加, 摩擦力增大。Cu基体对Fe压头的黏着作用较小, 摩擦力较小, 且软金属Cu的摩擦性能最优, Au的摩擦性能较差。

Dislocations are of great importance in revealing the underlying mechanisms of deformed solid crystals. With the development of computational facilities and technologies, the observations of dislocations at atomic level through numerical simulations are permitted. Molecular dynamics （MD） simulation suggests itself as a powerful tool for understanding and visualizing the crea- tion of dislocations as well as the evolution of crystal defects. However, the numerical results from the large-scale MD simula- tions are not very illuminating by themselves and there exist various techniques for analyzing dislocations and the deformed crystal structures. Thus, it is a big challenge for the beginners in this community to choose a proper method to start their inves- tigations. In this review, we summarized and discussed up to twelve existing structure characterization methods in MD simula- tions of deformed crystal solids. A comprehensive comparison was made between the advantages and disadvantages of these typical techniques. We also examined some of the recent advances in the dynamics of dislocations related to the hydraulic fracturing. It was found that the dislocation emission has a significant effect on the propagation and bifurcation of the crack tip in the hydraulic fracturing.

Understanding layer interplay is the key to utilizing layered heterostructures formed by the stacking of different two-dimensional materials for device applications. Boron nitride has been demonstrated to be an ideal substrate on which to build graphene devices with improved mobilities. Here we present studies on the morphology and optical response of annealed few-layer hexagonal boron nitride flakes deposited on a silicon substrate that reveal the formation of linear wrinkles along well-defined crystallographic directions. The wrinkles formed a network of primarily threefold and occasionally fourfold origami-type junctions throughout the sample, and all threefold junctions and wrinkles formed along the armchair crystallographic direction. Furthermore, molecular dynamics simulations yielded, through spontaneous symmetry breaking, wrinkle junction morphologies that are consistent with both the experimental results and the proposed origami-folding model. Our findings indicate that this morphology may be a general feature of several two-dimensional materials under proper stress-strain conditions, resulting in direct consequences in device strain engineering.

The plastic deformation and the ultrahigh strength of metals at the nanoscale have been predicted to be controlled by surface dislocation nucleation. In situ quantitative tensile tests on individual 〈111〉 single crystalline ultrathin gold nanowires have been performed and significant load drops observed in stress-strain curves suggest the occurrence of such dislocation nucleation. High-resolution transmission electron microscopy （HRTEM） imaging and molecular dynamics simulations demonstrated that plastic deformation was indeed initiated and dominated by surface dislocation nucleation, mediating ultrahigh yield and fracture strength in sub-lO-nm gold nanowires.

In this study, 6061 aluminum alloy and AZ31 B magnesium alloy composite plate was fabricated through explosive welding. Molecular dynamics（MD） simulations were conducted to investigate atomic diffusion behavior at bonding interface in the AI/Mg composite plate. Corresponding experiments were conducted to validate the simulation results. The results show that diffusion coefficient of Mg atom is larger than that of A1 atom and the difference between these two coefficients becomes smaller with increasing collision velocity. The diffusion coefficient was found to depend on collision velocity and angle. It increases linearly with collision velocity when the collision angle is maintained constant at 10° and decreases linearly with collision angle when the collision velocity is maintained constantly at 440 m/s. Based on our MD simulation results and Fick＇s second law, a mathematical formula to calculate the thickness of diffusion layer was proposed and its validity was verified by relevant experiments. Transmission electron microscopy and energy-dispersive system were also used to investigate the atomic diffusion behavior at the bonding interface in the explosively welded 6061/AZ31B composite plate. The results show that there were obvious Al and Mg atom diffusion at the bonding interface,and the diffusion of magnesium atoms from magnesium alloy plate to aluminum alloy plate occurs much faster than the diffusion of aluminum atoms to the magnesium alloy plate. These findings from the current study can help to optimize the explosive welding process.

The quest for materials and devices that are capable of controlling heat flux continues to fuel research on thermal controlling devices. In this letter, using molecular dynamics simulations, we demonstrate that a partially clamped singlelayer graphene can serve as a thermal modulator. The mismatch in phonon dispersion between the unclamped and clamped graphene sections results in phonon interface scattering, and the strength of interface scattering is tunable by controlling the clamp-graphene distance via applying the external pressure. Owing to the ultra-thin structure of graphene and its highly sensitive phonon dispersion to external physical interaction, the modulation efficiency--which is defined as the ratio of the highest to lowest heat flux-can reach as high as 150% at a moderate pressure of 50 GPa. This modulation efficiency can be further enhanced by arranging a number of clamps in series along the direction of the heat flux.

Molecular dynamics (MD) simulation has been widely applied in various complex, dynamic processes at atomistic scale, because an MD simulation can provide some deformation details of materials in nano-processing and thus help to investigate the critical and important issues which cannot be fully revealed by experiments. Extensive research with the aid of MD simulation has provided insights for the development of nanotechnology. This paper reviews the fundamentals of nano-machining from the aspect of material structural effects, such as single crystalline, polycrystalline and amorphous materials. The classic MD simulations of nano-indentation and nano-cutting which have aimed to investigate the machining mechanism are discussed with respect to the effects of tool geometry, material properties and machining parameters. On nano-milling, the discussion focuses on the understanding of the grooving quality in relation to milling conditions.

The main phase transition temperature of a lipid membrane, which is vital for its biomedical applications such as controllable drug release, can be regulated by encapsulating hydrophobic nanoparticles into the membrane. However, the exact relationship between surface properties of the encapsulating nanoparticles and the main phase transition temperature of a lipid membrane is far from clear. In the present work we performed coarse-grained molecular dynamics simulations to meet this end. The results show the surface roughness of nanoparticles and the density of surface-modifying molecules on the nanoparticles are responsible for the regulation. Increasing the surface roughness of the nanoparticles increases the main phase transition temperature of the lipid membrane, whereas it can be decreased in a nonlinear way via increasing the density of surface-modifying molecules on the nanoparticles. The results may provide insights for understanding recent experimental studies and promote the applications of nanoparticles in controllable drug release by regulating the main phase transition temperature of lipid vesicles.