Molecular dynamics simulation of plastic effects upon spalling

The molecular dynamics method is applied to simulate spalling during the plane shock interaction between plates. The effect of lattice defects in a material on the propagation of a shock wave and the process of spalling is studied. The plastic effects are described using a model of imperfect particle packing with defects (vacancies). The model proposed can describe the separation of the shock-wave front into an elastic precursor and a plastic front and give velocity profiles for the free target surface close to the experimental profiles.     

Molecular dynamics simulation of deposition of nickel nanocluster on copper surface

The burrowing of nickel nanocluster deposited onto the copper surface is investigated by molecular dynamics (MD) simulation. The simulation is carried out at different temperatures for 40.1 ns with three different lattice orientations Cu(100), Cu(110), and Cu(111) that have 20 × 20 × 15, 14 × 14 × 15, and 12 × 14 × 9 lattice units, respectively. The Ni(100) nanocluster consists of 249 atoms (five lattices diameter) and the initial kinetic energy is assigned to be 0 eV. The results show that the burrowing process goes extremely slow as temperature is at or under 900 K. There is virtually no burrowing observed when the system temperature is below 500 K. The burrowing processes at different temperatures are discussed in terms of kinetic energy of the cluster exerted by the strong capillary force. It is found that the kinetic energy will play a key role in the acceleration of the burrowing process.     

Molecular dynamics simulation of thermal accommodation coefficients for laser-induced incandescence sizing of nickel particles

Extending time-resolved laser-induced incandescence (TiRe-LII), a diagnostic traditionally used to characterize soot and other carbonaceous particles, into a tool for measuring metal nanoparticles requires knowledge of the thermal accommodation coefficient for those systems. This parameter can be calculated using molecular dynamics (MD) simulations provided the interatomic potential is known between the gas molecule and surface atoms, but this is not often the case for many gas/surface combinations. In this instance, researchers often resort to the Lorentz–Berthelot combination rules to estimate the gas/surface potential using parameters derived for homogeneous systems. This paper compares this methodology with a more accurate approach based on ab initio derived potentials to estimate the thermal accommodation coefficient for laser-energized nickel nanoparticles in argon. Results show that the Lorentz–Berthelot combining rules overestimate the true potential well depth by an order of magnitude, resulting in perfect thermal accommodation, whereas the more accurate ab initio derived potential predicts an accommodation coefficient in excellent agreement with experimentally-determined values for other metal nanoparticle aerosols. This result highlights the importance of accurately characterizing the gas/surface potential when using MD to estimate thermal accommodation coefficients for TiRe-LII.     

Molecular dynamics study of effects of nickel coating on torsional behavior of single-walled carbon nanotube

The effects of nickel coating on the torsional behaviors of single-walled carbon nanotubes (SWCNTs) subject to torsion motion are investigated using the molecular dynamics (MD) simulation method. The simulation results show that regardless of chirality, defect or radius, nickel coating can considerably enhance the critical torque of SWCNTs. However, by comparing the critical torsion angle between nickel-coated SWCNTs and corresponding pristine SWCNTs, it is found that nickel coating in small-radius nanotubes does induce a reduction in the critical torsion angle. The results also show that the structural failure of nickel coated imperfect (9,0) SWCNT occurs at an obviously higher critical torque in comparison with uncoated (9,0) SWCNT with a vacancy defect. Furthermore, we also find that the critical torque of a short nickel coated SWCNT is bigger than that of a long one, while the critical torsion angle for a short tube is smaller than that for a long one.     

气体分子与纳米粒子碰撞的分子动力学仿真分析

当气体分子与纳米粒子碰撞的时候,纳米粒子传输理论预测到当纳米粒子的直径由小变大时,碰撞会由镜面反射转化为漫反射.文章利用分子动力学仿真研究了气体分子与纳米粒子碰撞的过程.在验证了这种转化存在同时,又探讨了碰撞转化的机理,即漫反射的起因.仿真结果揭示了漫反射的起因是由于纳米粒子对气体分子的吸附作用.这种吸附作用是由于纳米粒子对能量的容纳特性而产生的.     

气体分子与纳米粒子碰撞的分子动力学仿真分析

当气体分子与纳米粒子碰撞的时候,纳米粒子传输理论预测到当纳米粒子的直径由小变大时,碰撞会由镜面反射转化为漫反射.文章利用分子动力学仿真研究了气体分子与纳米粒子碰撞的过程.在验证了这种转化存在同时,又探讨了碰撞转化的机理,即漫反射的起因.仿真结果揭示了漫反射的起因是由于纳米粒子对气体分子的吸附作用.这种吸附作用是由于纳米粒子对能量的容纳特性而产生的.     

Molecular dynamics simulation of zirconia melting

The melting point for the tetragonal and cubic phases of zirconia (ZrO₂) was computed using Z-method microcanonical molecular dynamics simulations for two different interaction models: the empirical Lewis-Catlow potential versus the relatively new reactive force field (ReaxFF) model. While both models reproduce the stability of the cubic phase over the tetragonal phase at high temperatures, ReaxFF also gives approximately the correct melting point, around 2900 K, whereas the Lewis-Catlow estimate is above 6000 K.     

Molecular dynamics simulation of cylindrical Richtmyer-Meshkov instability

The microscopic-scale Richtmyer-Meshkov(RM) instability of a single-mode Cu-He interface subjected to a cylindrically converging shock is studied through the classical molecular dynamics simulation. An unperturbed interface is first considered to examine the flow features in the convergent geometry, and notable distortions at the circular inhomogeneity are observed due to the atomic fluctuation. Detailed processes of the shock propagation and interface deformation for the single-mode interface impacted by a converging shock are clearly captured. Different from the macroscopic-scale situation, the intense molecular thermal motions in the present microscale flow introduce massive small wavelength perturbations at the single-mode interface, which later significantly impede the formation of the roll-up structure. Influences of the initial conditions including the initial amplitude,wave number and density ratio on the instability growth are carefully analyzed. It is found that the late-stage instability development for interfaces with a large perturbation does not depend on its initial amplitude any more. Surprisingly, as the wave number increases from 8 to 12, the growth rate after the reshock drops gradually. The distinct behaviors induced by the amplitude and wave number increments indicate that the present microscopic RM instability cannot be simply characterized by the amplitude over wavelength ratio(η). The pressure history at the convergence center shows that the first pressure peak caused by the shock focusing is insensitive to η, while the second one depends heavily on it.     

Molecular dynamics simulation of the sintering of metallic nanoparticles

The sintering of two different-sized nickel nanoparticles is simulated by a molecular dynamics method in this work. The particles are partitioned into different regimes where tracing atoms are arranged to investigate the sintering kinetics. The detailed sintering process of two nanoparticles, 3.52 and 1.76 nm in diameter, respectively, is subsequently examined by the shrinkage ratio, gyration radius, mean square displacement, sintering diffusivity, and activation energy. A three-stage sintering scenario is established, and the layered structure shows a regime dependent behavior of diffusivity during the sintering process. Besides the surface diffusion, sintering of different-sized nanoparticles is found to be affected by a few other mechanisms.     

Molecular dynamics simulation of the formation of metal nanocontacts

The process of the formation of nanocontacts has been studied by the molecular dynamics methods for a group of metals (Cu, Rh, Pd, Ag, Pt, Au). It has been shown that the disruption forces of nanocontacts substantially depend on the orientation ((100), (110), or (111)) of the contact-surface interface. The possibility of forming linear atomic chains as a result of the disruption of nanocontacts has been analyzed for different orientations of the electrode surfaces. The possibility of forming quasi-one-dimensional nanostructures from the Co/Au alloy, which represent a periodic alternation of gold atoms and cobalt trimers, has been predicted.     

Molecular dynamics simulation of the superionic conductor BaF2

Molecular dynamics simulations of the BaF₂ fluoride crystal were carried out over a wide range of temperatures in order to study structural and transport characteristics in the low-temperature, the high-temperature superionic, and the molten state. The experimental temperature dependence of the lattice constant was taken into account. A sharp change in total energy of the system in the vicinity of T=1200 K indicates a phase transition to the high-temperature state with a transition energy U=(18.8±0.2) kJ/mol which is close to the value of the latent heat Q=18.36 kJ/mol obtained experimentally at 1275 K. Calculation of the radial distribution functions g(r) shows that in the high-temperature superionic state the F^– sublattice is already disordered while the Ba²⁺ sublattice stays regularly ordered, which keeps the crystal in the solid state. In the low-temperature state both sublattices are regularly ordered, and in the molten state both sublattices are disordered. The calculated diffusion constants of F^– in the superionic state is about 10^–9m²/s which is a typical value for superionic conductors. The temperature dependence of the diffusion constant obeys the Arrhenius equation. Higher statistical moments of the trajectories are used to characterise the type of ion movement.     

Molecular dynamics simulation of gas diffusion behavior in polyethylene terephthalate/aluminium/polyethylene interface

Molecular dynamics (MD) simulations were performed to estimate the diffusion coefficients of O₂ and H₂O molecules in polyethylene terephthalate/aluminum/polyethylene interface at the temperature of 298 K. It came out that the diffusion coefficient of gasses in the interface is smaller than that of a single polymer, and the diffusion coefficients compare well with experimental data as well as previously published work. Furthermore, the diffusion coefficients of H₂O molecules in the interface are preferable to that of O₂ molecules. Interestingly, the largest diffusion coefficient was detected in the polyethylene terephthalate/aluminum(1 0 0)/polyethylene interface, while the smallest value of the diffusion coefficients was found in the polyethylene terephthalate/aluminum(1 1 1)/polyethylene interface. Calculation and analysis of the interaction between aluminum and polymers indicated that the interaction of polymer/aluminum(1 1 0) has the most interface strength, and crystal density of the metal surface has a definite effect on the planar interface energy. What’s more, the figure of gas molecule concentration is further resulted that the interface make contribution to adsorption of gas molecules. Moreover, the diffusion is belonging to the Einstein diffusion in the multilayer materials, and this work provides some key clues to improve the performance of polymer materials.     

Molecular dynamics simulation of thermodynamic properties of YAG

In this paper we study the thermodynamic properties of Y分子动力学;热力学;扩散;热学YAG, diffusion, elastic constant, molecular dynamicsProject supported by the National Natural Science Foundation of China (Grant No~10744002).2/2/2007 12:00:00 AMIn this paper we study the thermodynamic properties of Y3Al5O12 （YAG） by using molecular dynamic method combined with two- and three-body potentials. The dependences of melting process, elastic constant and diffusion coefficient on temperature of crystal YAG are simulated and compared with the experimental results. Our results show that anion O has the biggest self-diffusivity and cation Y has the smallest self-diffusivity in a crystal YAG. The calculated diffusion activation energies of ions O, Al and Y are 282.55, 439.46, 469.71kJ/mol, respectively. Comparing with experimental creep activation energy of YAG confirms that cation Y can restrict the diffusional creep rate of crystal YAG.     

Molecular dynamics simulation of compression of single-layer graphene

The compression of a single-layer graphene sheet in the “zigzag” and “armchair” directions has been investigated using the molecular dynamics method. The distributions of the xy and yx stress components are calculated for atomic chains forming the graphene sheet. A graphene sheet stands significant compressive stresses in the “zigzag” direction and retains its integrity even at a strain of ～0.35. At the same time, the stresses which accompany the compressive deformation of single-layer graphene in the “armchair” direction are more than an order in magnitude lower than corresponding characteristics for the “zigzag” direction. A compressive strain of ～0.35 in the “armchair” direction fractures the graphene sheet into two parts.     

Molecular dynamics simulation of brittle fracture in silicon

Brittle fracture in silicon is simulated with molecular dynamics utilizing a modified embedded atom method potential. The simulations produce propagating crack speeds that are in agreement with previous experimental results over a large range of fracture energy. The dynamic fracture toughness is found to be equal to the energy consumed by creating surfaces and lattice defects in agreement with theoretical predictions. The dynamic fracture toughness is approximately 1/3 of the static strain energy release rate, which results in a limiting crack speed of 2/3 of the Rayleigh wave speed.     

Ni-Co合金快淬过程的分子动力学模拟

采用分子动力学模拟熔体旋淬技术的合金快淬过程,在不同的冷却速度下研究Ni-Co合金在快淬后的结构特征.模拟发现:Ni-Co二元合金的凝固过程对冷却速率的变化较为敏感,体系对形成非晶对冷却速率要求较高,约在80 K/ps以上,可以采用增加添加元素的方法来降低材料对冷却速率的要求;在75 K/ps的冷却速率下合金最终完全晶...     

Molecular dynamics simulation of the solidification of liquid gold nanowires

The solidification behavior of liquid gold nanowires with about 1.84 nm in diameter has been studied by using molecular dynamics simulation with an embedded atom potential. It is found the cooling rate has great effect on the final structure of the gold nanowires during solidification from liquid. With the decrease of cooling rates, the final structure of the gold nanowires varies from amorphous to crystalline via helical multi-shelled structure. The face-centered cubic structure of the gold nanowires is proven energetically the most stable form.     

Molecular dynamics simulation of pervaporation in zeolite membranes

The pervaporation separation of liquid mixtures of water/ethanol and water/methanol using three zeolite (Silicalite, NaA and Chabazite) membranes has been examined using the method of molecular dynamics. The main goal of this study was to identify intermolecular interactions between water, methanol, ethanol and the membrane surface that play a critical role in the separations. This would then allow better membranes to be designed more efficiently and systematically than the trial-and-error procedures often being used. Our simulations correctly exhibited all the qualitative experimental observations for these systems, including the hydrophobic or hydrophilic behaviour of zeolite membranes. The simulations showed that, for Silicalite zeolite, the separation is strongly influenced by the selective adsorption of ethanol. The separation factor, as a consequence, increases almost exponentially as the ethanol composition decreases. For ethanol dehydration in NaA and Chabazite, pore size was found to play a very important role in the separation; very high separation factors were therefore possible. Simulations were also used to investigate the effect of pore structure, feed compositions and operating conditions on the pervaporation efficiency. Finally, our simulations also demonstrated that molecular simulations could serve as a useful screening tool to determine the suitability of a membrane for potential pervaporation separation applications. Simulations can cost only a small fraction of an experiment, and can therefore be used to design experiments most likely to be successful.