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The purpose of this paper is to study the mechanical response of polyurea, soda-lime glass (glass, for short), polyurea/glass/polyurea and glass/polyurea/glass sandwich structures under dynamic-loading conditions involving propagation of planar longitudinal shockwaves.

The problem of shockwave generation, propagation and interaction with material boundaries is investigated using non-equilibrium molecular dynamics. The results obtained are used to construct basic shock Hugoniot relationships associated with the propagation of shockwaves through a homogeneous material (polyurea or glass, in the present case). The fidelity of these relations is established by comparing them with their experimental counterparts, and the observed differences are rationalized in terms of the microstructural changes experienced by the shockwave-swept material. The relationships are subsequently used to predict the outcome of the interactions of shockwaves with polyurea/glass or glass/polyurea material boundaries. Molecular-level simulations are next used to directly analyze the same shockwave/material-boundary interactions.

The molecular-level simulations suggested, and the subsequent detailed microstructural analyses confirmed, the formation of topologically altered interfacial regions, i.e. polyurea/glass and glass/polyurea interphases.

To the authors’ knowledge, the present work is a first attempt to analyze, using molecular-level simulation methods, the interaction of shockwaves with material boundaries.

This paper aims to extend the hybrid atomistic-continuum multiscale method developed by Vu et al. (2016) to study the gas flow problems in long microchannels involving density variations.

The simulation domain is decomposed into three regions: the bulk where the continuous Navier–Stokes and energy equations are solved, the neighbourhood of the wall simulated by molecular dynamics and the overlap region which connects the macroscopic variables (density, velocity and temperature) between the two former regions. For the simulation of long micro/nanochannels, a strategy with multiple molecular blocks all along the fluid/solid interface is adopted to capture accurately the macroscopic velocity and temperature variations.

The validity of the hybrid method is shown by comparisons with a simplified analytical model in the molecular region. Applications to compressible and condensation problems are also presented, and the results are discussed.

The hybrid method proposed in this paper allows cost-effective computer simulations of large-scale problems with an accurate modelling of the transfers at small scales (velocity slip, temperature jump, thin condensation films, etc.).

This investigation deals with the equilibration of heat conduction simulation in a very thin film using molecular dynamics. Two parameters, the positional order parameter and the kinetic H‐function, are employed simultaneously to monitor the evolution to the equilibrium. With the different boundary conditions, material parameters, and molecular lattice configurations, the results of the simulation show that the combination of the two parameters can give a consistent prediction to the approach of the equilibrium. At the equilibrium state, the process of heat conduction in a thin film is studied to understand the macroscopic behaviour from the standpoint of molecular dynamic motions. The method used can be applied to solve other microscopic flow and heat transfer problems using molecular dynamic simulation.

The purpose of this paper is to address the problems of interaction of tensile stress-waves with polyurea/fused-silica and fused-silica/polyurea interfaces, and the potential for the accompanying interfacial decohesion.

The problems are investigated using all-atom non-equilibrium molecular-dynamics methods and tools. Before these methods/tools are employed, previously determined material constitutive relations for polyurea and fused-silica are used, within an acoustic-impedance-matching procedure, to predict the outcome of the interactions of stress-waves with the material-interfaces in question. These predictions pertain solely to the stress-wave/interface interaction aspects resulting in the formation of transmitted and reflected stress- or release-waves, but do not contain any information regarding potential interfacial decohesion. Direct molecular-level simulations confirmed some of these predictions, but also provided direct evidence of the nature and the extent of interfacial decohesion. To properly model the initial state of interfacial cohesion and its degradation during stress-wave-loading, reactive forcefield potentials are utilized.

Direct molecular-level simulations of the polyurea/fused-silica interfacial regions prior to loading revealed local changes in the bonding structure, suggesting the formation of an interphase. This interphase was subsequently found to greatly affect the polyurea/fused-silica decohesion strength.

To the authors’ knowledge, the present work is the first public-domain report of the use of the non-equilibrium molecular dynamics and reactive force-field potentials to study the problem of interfacial decohesion caused by the interaction of tensile waves with material interfaces.

Molecular dynamics is an emerging simulation technique in the field of machining in recent years. Many researchers have tried to simulate different processing methods of various materials with the theory of molecular dynamics (MD), and some preliminary conclusions have been obtained. However, the application of MD simulation is more limited compared with traditional finite element model (FEM) simulation technique due to the complex modeling approach and long computation time. Therefore, more studies on the MD simulations are required to provide a reliable theoretical basis for the nanoscale interpretation of grinding process. This study investigates the crystal structures, dislocations, force, temperature and subsurface damage (SSD) in the grinding of iron-nickel alloy using MD analysis.

In this study the simulation model is established on the basis of the workpiece and single cubic boron nitride (CBN) grit with embedded atom method and Morse potentials describing the forces and energies between different atoms. The effects of grinding parameters on the material microstructure are studied based on the simulation results.

When CBN grit goes through one of the grains, the arrangement of atoms within the grain will be disordered, but other grains will not be easily deformed due to the protection of the grain boundaries. Higher grinding speed and larger cutting depth can cause greater impact of grit on the atoms, and more body-centered cubic (BCC) structures will be destroyed. The dislocations will appear in grain boundaries due to the rearrangement of atoms in grinding. The increase of grinding speed results in the more transformation from BCC to amorphous structures.

This study is aimed to study the grinding of Fe-Ni alloy (maraging steel) with single grit through MD simulation method, and to reveal the microstructure evolution within the affected range of SSD layer in the workpiece. The simulation model of polycrystalline structure of Fe-Ni maraging steel and grinding process of single CBN grit is constructed based on the Voronoi algorithm. The atomic accumulation, transformation of crystal structures, evolution of dislocations as well as the generation of SSD are discussed according to the simulation results.

This paper aims to investigate the oxygen transport characteristics in the electrolyte membrane of proton exchange membrane fuel cell (PEMFC), in particular, the water content dependence and the microscopic view of the molecular transport.

Molecular dynamics simulation is used to examine the oxygen transport characteristics in the electrolyte membrane of PEMFC that we have experimentally observed in our previous study.

Molecular dynamics simulation well predicts the diffusion coefficient of oxygen in the membrane. It was found that the oxygen molecules have preference in their transport passage that governs the property.

First attempt is to theoretically examine the experimentally observed water uptake dependence of the oxygen diffusion coefficient in membrane and to explain the mechanism.

The purpose of this paper is to investigate the gas flow characteristics in near wall region and the velocity slip phenomenon on the wall in nano-channels based on the molecular dynamics simulation.

An external gravity force was employed to drive the flow. The density and velocity profiles across the channel, and the velocity slip on the wall were studied, considering different gas temperatures and gas-solid interaction strengths.

The simulation results demonstrate that a single layer of gas molecules is adsorbed on wall surface. The density of adsorption layer increases with the decrease of gas temperature and with increase of interaction strength. The near wall region extents several molecular diameters away from the wall. The density profile is flatter at higher temperature and the velocity profile has the traditional parabolic shape. The velocity slip on the wall increases with the increase of temperature and with decrease of interaction strength linearly. The average velocity decreases with the increase of gas-solid interaction strength.

This research presents gas flow characteristics in near wall region and the velocity slip phenomenon on the wall in nano-channels. Some interesting results in nano-scale channels are obtained.

The purpose of this paper is to investigate the effect of SiO₂ on the tribological properties of polytetrafluoroethylene (PTFE) composites from an atomic level.

Effect of SiO₂ on the tribological properties of PTFE sliding against Cu was studied by molecular dynamics (MD) simulations to explore the inherent mechanisms from an atomic level.

SiO₂ had a higher interaction energy with PTFE than copper, which contributed to an increase of interfacial temperature and velocity with severe adhesive wear on the PTFE molecules.

This study reveals the mechanism of SiO₂ on the friction and wear behavior of PTFE by MD simulation.

The molecular dynamics simulation of micro‐Poiseuille flow for liquid argon in nanoscale was performed in non‐dimensional unit system with the control parameters of channel size, coupling parameters between solid wall and liquid particles, and the gravity force. The molecular forces are considered not only among the liquid molecules, but also between the solid wall and liquid molecules. The simulation shows that a larger gravity force produces a larger shear rate and a higher velocity distribution. In terms of the gravity force, there are three domain regions each with distinct flow behaviors: free molecule oscillation, coupling and gravity force domain regions. Stronger fluid/wall interactions can sustain a larger coupling region, in which the flow is controlled by the balance of the intermolecular force and the gravity force. Strong surface interaction leads to small slip lengths and the slip lengths are increased slightly with increasing the shear rate. Weak surface interaction results in higher slip lengths and the slip lengths are dramatically decreased with increasing the shear rate. The viscosities are nearly kept constant (Newton flow behavior) if the non‐dimensional shear rate is below 2.0. At higher non‐dimensional shear rate larger than 2.0, the viscosities have a sharp increase with increasing the shear rate, and the non‐Newton flow appears.

The purpose of this paper is to introduce and analyze a new blast-wave impact-mitigation concept using advanced computational methods and tools. The concept involves the use of a protective structure consisting of bimolecular reactants displaying a number of critical characteristics, including: a high level of thermodynamic stability under ambient conditions (to ensure a long shelf-life of the protective structure); the capability to undergo fast/large-yield chemical reactions under blast-impact induced shock-loading conditions; large negative activation and reaction volumes to provide effective attenuation of the pressure-dominated shockwave stress field through the volumetric-energy storing effects; and a large activation energy for efficient energy dissipation. The case of a particular bimolecular chemical reaction involving polyvinyl pyridine and cyclohexyl chloride as reactants and polyvinyl pyridinium ionic salt as the reaction product is analyzed.

Direct simulations of single planar shockwave propagations through the reactive mixture are carried out, and the structure of the shock front examined, as a function of the occurrence of the chemical reaction. To properly capture the shockwave-induced initiation of the chemical reactions during an impact event, all the calculations carried out in the present work involved the use of all-atom molecular-level equilibrium and non-equilibrium reactive molecular-dynamics simulations. In other words, atomic bonding is not pre-assigned, but is rather determined dynamically and adaptively using the concepts of the bond order and atomic valence.

The results obtained clearly reveal that when the chemical reactions are allowed to take place at the shock front and in the shockwave, the resulting shock front undergoes a considerable level of dispersion. Consequently, the (conserved) linear momentum is transferred (during the interaction of the protective-structure borne shockwaves with the protected structure) to the protected structure over a longer time period, while the peak loading experienced by the protected structure is substantially reduced.

To the authors’ knowledge, the present work is the first attempt to simulate shock-induced chemical reactions at the molecular level, for purposes of blast-mitigation.