Misfit dislocations induced by lithium-ion diffusion in a thin film anode

According to the diffusion kinetics and heteroepitaxial strained layer theory, this paper presents a theoretical model to investigate the generation and distribution of misfit dislocations in a thin film anode under galvanostatic and potentiostatic operations. The results show that the nucleation and density distribution of misfit dislocations largely depend on the thickness of the diffused layer and insertion time. When the thickness is less than a certain critical value, the total strain energy in the electrode is almost insusceptible and yet reduced by misfit dislocations for that of going beyond the critical value. Under potentiostatic operation, the rise range and response speed of the dislocation density are greater and faster. A certain region immediately possesses much lower dislocation density under the electrode surface compared with the region below it. These quantitative results can provide a new perspective into relieving diffusion-induced stress by misfit dislocations with the purpose of improving the mechanical durability of lithium-ion batteries.     

Dislocation approach to the plastic deformation of semicrystalline polymers: Kinetic aspects for polyethylene and polypropylene*

The plasticity of semicrystalline polymers is analyzed in the framework of Young's dislocation model under the assumption of nucleation of screw dislocations from the lateral surface of the crystalline lamellae. It is proposed that the driving force for the nucleation and propagation across the crystal width of these screw dislocations relies on chain twist defects that migrate along the chains stems and allow a step‐by‐step translation of the stems through the crystal thickness. Such defects are identified as thermally activated conformational defects responsible for the so‐called crystalline relaxation. Dislocation kinetic equations are derived. Plastic flow rates attainable by dislocation motion in polyethylene and polypropylene are assessed with frequency–temperature data of the crystalline relaxation. Comparisons are made with experimental strain rates that enable homogeneous plastic deformation. In addition to temperature, the crystal lamellar thickness, which is a basic factor of the plastic flow stress in Young's dislocation model, is a major factor in dislocation kinetics through its influence on chain twist activation. © 2002 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 40: 593–601, 2002; DOI 10.1002/polb.10118     

Movement of colloidal particles in two-dimensional electric fields

We characterize the movement of carbon black particles in inhomogeneous, two-dimensional dc electric fields. Motivated by display applications, the particles are suspended in a nonpolar solvent doped with a charge control agent. The two-dimensional fields are generated between strip electrodes on a glass slide spaced 120 microm apart with field strengths up to 10(4) V/m. Such fields are insufficient to drive either electrohydrodynamic instabilities or natural convection due to ohmic heating, but they move the particles between the electrodes in about 30 s. In the center region between the strip electrodes, the particles move by electrophoresis; that is, the particle velocity is proportional to the electric field. However, when imposing a constant-potential or constant-current boundary condition at the electrodes to derive the electrical field, the electrophoretic mobility calculated from the measured particle velocities is outside the range of mobilities predicted from the theory of O'Brien and White. Near the electrodes the particles either speed up or slow down, depending on the polarity of the electrode, and these changes in velocity cannot be explained simply by electrophoresis in a spatially varying electric field. We suggest that this anomalous motion arises from electrohydrodynamic flows originating from the interaction between the space charge of the polarized layers above the electrodes and the electric field. Approximate calculations indicate such flows could be sufficiently strong to explain the anomalous trajectories near the edges of the electrodes.     

Turbulent fronts in resonantly forced oscillatory systems

Phase fronts in the forced complex Ginzburg-Landau equation, a model of a resonantly forced oscillatory reaction-diffusion system, are studied in the 3:1 resonance regime. The focus is on the turbulent (Benjamin-Feir-unstable) regime of the corresponding unforced system; in the forced system, phase fronts between spatially uniform phase-locked states exhibit complex dynamics. In one dimension, for strong forcing, phase fronts move with constant velocity. As the forcing intensity is lowered there is a bifurcation to oscillatory motion, followed by a bifurcation to a regime in which fronts multiply via the nucleation of domains of the third homogeneous phase in the front. In two dimensional systems, rough fronts with turbulent, complex internal structure may arise. For a critical value of the forcing intensity there is a nonequilibrium phase transition in which the turbulent interface grows to occupy the entire system. The phenomena we explore can be probed by experiments on periodically forced light sensitive reaction-diffusion systems.     

Hydrodynamics of interaction of particles (including cells) with surfaces

The study of the phenomena related to the motion of particles flowing in the proximity of the wall is pursued for purely cognitive reason as well as for some important practical purposes in various fields of technology, biology and medicine.When small spherical rigid particles move in the direction parallel to the surface their velocity is smaller than that of the fluid and depends on the ratio of the distance from the wall to the particle radius. The velocity of a particle falling down in a vertical cylinder is maximal in an eccentric position. A sphere in contact with the wall remains stationary. Translational velocity of spherical rigid particles the dimension of which are comparable to that of the tube is only slightly dependent of their lateral position. The differences in the flow parameters of deformable particles in comparison with rigid ones depend on the particle and fluid viscosity coefficient. When the particles move perpendicularly toward the wall, their velocity decreases as the particle approaches the surface. The change of particle velocity is inversely proportional to the gap.There are several theories explaining the influence of the channel diameter on the suspension viscosity (sigma phenomenon); a modern approach is based on the analysis of rheological properties of suspensions. The explanations of the Fahraeus effect (i.e. the fact that the concentration of particles flowing in a tube linking two containers are smaller than that in the containers) are based on non-uniform particle distribution in a transverse cross section and on the differences of velocities of particles and medium. The deviation of the velocity profile of a suspension of rigid particles flowing through a tube from the parabolic shape (blunting) does not depend on the flow velocity; as concerns deformable particles, however, this effect is the smaller the greater is the flow velocity.When the Reynolds number for particles is greater than 10^-3, there appears a component of particle velocity perpendicular to the streamline direction.This phenomenon is the cause of the lateral migration of particles. Neutrally buoyant rigid particles migrate to a certain concentrical region situated between the tube axis and the wall (tubular pinch region). Deformable neutrally buoyant particles migrate towards the tube axis, and deformable non-neutrally buoyant particles may move either toward the tube axis or toward the wall.In the research on the influence of the flow delimiting surface on the motion of particles in suspension a considerable progress has recently been made.However, the phenomena in this field are extremely complex. At present, two main types of approach may be distinguished. On a microscopic level direct interactions between particles and surfaces are analyzed. A macroscopic approach consists in treating particle suspension as fluid, and overall influence of the surface on its properties are studied. A comprehensive theory linking these two levels has not yet emerged.     

Coherent and diffusional motion of a chemisorbed atom

Experiments indicate that there are two extreme types of motion of an atom on a solid surface. One is characterized by an average velocity and has a mean square displacement proportion to the square of the time (we call this coherent). The other (called purely diffusional) is characterized by a diffusion coefficient and has a mean square displacement proportional to time. We present a simple stochastic model to explain the microscopic origin of these two extreme types of motion. In the case in which both types of motion coexist, the motion becomes diffusional for times longer than an intrinsic time depending on the intensity of the thermal fluctuations of the atom—lattice coupling.     

Mobility of a single alkali metal atom on fullerene C60: first principles molecular dynamical study

The dynamical behavior of a single K or Na alkali metal atom on the surface of a C(60) molecule is investigated via Car-Parrinello molecular dynamics simulations in a temperature range up to 300 K. These provide direct evidence for the heteroatom motion, postulated earlier in pioneering experiments, and show that an alkali metal atom can move both on the surface and radially outward from the surface, resulting in a dynamics ranging from diffusive to free orbital motion, on time-scales of up to a few picoseconds.     

Peculiarities of phase transformations in aqueous isopropanol solutions

Peculiarities of phase transformations in aqueous isopropanol solutions are studied in the range from room temperature to −15°C. It is found that solution cooling results in the formation of macroaggregates with regular geometrical shapes, which are dispersed in the liquid phase and directedly move in the field of a temperature gradient. In aqueous isopropanol solutions with concentrations of 10–30 vol %, the aggregates are formed at temperatures of −10 to −15°C. The average aggregate size is several millimeters. Under the action of a temperature gradient, the aggregates move to the region of higher temperatures. At temperature gradients of 1–2 K/cm, the aggregate velocity is 1–2 mm/s. The characters of the motion and interaction of aggregates are very sensitive to the temperature distribution in a solution. After the aggregate motion ceases, crystallization of the liquid phase that initially is outside of the aggregates is observed.     

Electronic states near dislocations in transition metals: An application of quantum chemistry in technology

This paper outlines a model for calculating the localized states of a 〈 100 〈 edge dislocation in α-Fe. The model used for the calculations is based on the multiple-scattering model (SCF -X α-SW ). The purpose of this research is twofold: (1) To determine changes in electronic structure of the lattice near the core region of defects in α-Fe. (2) The variations of hydrostatic pressure about an edge dislocation produce a rearrangement of the conduction electrons. The question is what electrical interaction might be expected between a dislocation and a charged solute atom. The calculations show that the electrons tend to flow away from the compression side toward the dilated regions. The electrical contribution to the binding energy of a solute atom and a dislocation in α-Fe is of the order of 0.01 Ry/electronic unit charge of the atom.     

Real-time study of the adiabatic energy loss in an atomic collision with a metal cluster

Gas-phase hydrogen atoms are accelerated towards metallic surfaces in their vicinity. As it approaches the surface, the velocity of an atom increases and this motion excites the metallic electrons, causing energy loss to the atom. This dissipative dynamics is frequently described as atomic motion under friction, where the friction coefficient is obtained from ab initio calculations assuming a weak interaction and slow atom. This paper tests the aforementioned approach by comparing to a real-time Ehrenfest molecular dynamics simulation of such a process. The electrons are treated realistically using standard approximations to time-dependent density functional theory. We find indeed that the electronic excitations produce a friction-like force on the atom. However, the friction coefficient strongly depends on the direction of the motion of the atom: it is large when the atom is moving towards the cluster and much smaller when the atom is moving away. It is concluded that a revision of the model for energy dissipation at metallic surfaces, at least for clusters, may be necessary.     

Contact line motion in confined liquid-gas systems: Slip versus phase transition

In two-phase flows, the interface intervening between the two fluid phases intersects the solid wall at the contact line. A classical problem in continuum fluid mechanics is the incompatibility between the moving contact line and the no-slip boundary condition, as the latter leads to a nonintegrable stress singularity. Recently, various diffuse-interface models have been proposed to explain the contact line motion using mechanisms missing from the sharp-interface treatments in fluid mechanics. In one-component two-phase (liquid-gas) systems, the contact line can move through the mass transport across the interface while in two-component (binary) fluids, the contact line can move through diffusive transport across the interface. While these mechanisms alone suffice to remove the stress singularity, the role of fluid slip at solid surface needs to be taken into account as well. In this paper, we apply the diffuse-interface modeling to the study of contact line motion in one-component liquid-gas systems, with the fluid slip fully taken into account. The dynamic van der Waals theory has been presented for one-component fluids, capable of describing the two-phase hydrodynamics involving the liquid-gas transition [A. Onuki, Phys. Rev. E 75, 036304 (2007)]. This theory assumes the local equilibrium condition at the solid surface for density and also the no-slip boundary condition for velocity. We use its hydrodynamic equations to describe the continuum hydrodynamics in the bulk region and derive the more general boundary conditions by introducing additional dissipative processes at the fluid-solid interface. The positive definiteness of entropy production rate is the guiding principle of our derivation. Numerical simulations based on a finite-difference algorithm have been carried out to investigate the dynamic effects of the newly derived boundary conditions, showing that the contact line can move through both phase transition and slip, with their relative contributions determined by a competition between the two coexisting mechanisms in terms of entropy production. At temperatures very close to the critical temperature, the phase transition is the dominant mechanism, for the liquid-gas interface is wide and the density ratio is close to 1. At low temperatures, the slip effect shows up as the slip length is gradually increased. The observed competition can be interpreted by the Onsager principle of minimum entropy production.     

A Jeffrey-fluid model of blood flow in tubes with stenosis

In this paper, we discuss the two-layered Jeffrey-fluid model with mild stenosis in narrow tubes. The blood flow in narrow arteries is treated as a two-fluid model with the suspension of erythrocytes, leukocytes, etc., as a Jeffrey fluid, which is a non-Newtonian fluid, in the core region and plasma, a Newtonian fluid, in the peripheral region. An analytical solution has been obtained for the velocity in the core and peripheral region, volume flow rate, resistance to flow, and wall-shear stress. The effect of Jeffrey-fluid parameters, like the height of stenosis, viscosity, etc., on volume flow rate, resistance to flow (impedance), and wall-shear stress has been discussed graphically. Through the present study, it is found that the wall-shear stress and resistance to flow increases with the increase in height of stenosis and decreases with the increase in the ratio of relaxation time. It is also found that the velocity decreases with an increase in stenosis height in both the core and the peripheral region. A previous result has been also verified.     

Cooperative motion of spheres arranged in periodic grids between two parallel walls

In this article, we analyze the collective motion of a two-dimensional periodic array of spheres in a slit-pore confined by two parallel planar walls. We determine the friction coefficient of the spheres when all particles move with the same velocity along a particular direction and cooperate with each other in their motion. In order to solve this many-body problem, we use Stokesian dynamics algorithm and resolve multiparticle hydrodynamic interactions in wall-bounded geometry. Apart from particle-particle interactions, we also recognize that the aforementioned collective motion of all particles creates a cumulative effect on the fluid medium. This effect is manifested as either a net induced flow for a periodic pressure field or an additional pressure gradient for quiescent fluid. In our analysis, we focus on both periodic pressure and no-flow conditions. For both cases, the hydrodynamic friction on the translating particles is calculated using our multiparticle Stokesian dynamics simulation. The simulation for the no-flow condition is relatively straightforward-we only need to compute the multiparticle hydrodynamic interactions in quiescent fluid. However, for the periodic pressure condition, the net induced flow dragged by the particles has to be evaluated also. We express this net induced flow in terms of an additional pressure-driven velocity field. We present the hydrodynamic friction as a function of the dimensions of the two-dimensional periodic lattice. For closely packed arrays, the results show a considerable reduction in friction coefficients that usually increase with interparticle distance. Hence, our work renders the theoretical justification for other recent findings that indicate the importance of interparticle mutual cooperation.     

Continuum equations for magnetic and dielectric fluids with internal rotations

Several authors have attempted with varying success to derive a complete set of basic equations for the motion of polar fluids having internal rotations and hence in a state of polarization disequilibrium. This work develops a complete set of governing equations derived on the basis of dynamic balance relationships with the dissipation function determined from thermodynamic consideration. The magnetization relaxation equation is thereby determined from requirement of positive entropy production along with a complete set of constitutive laws including antisymmetric terms of the total stress tensor. The analysis employs the Minkowski expression of electromagnetic momentum and assumes that the product of electromagnetic stress and velocity contributes to the energy balance on the same footing as contact stresses of pressure and viscous origin. The work refines the treatment of our earlier effort carrying out the analysis to first order in the ratio of fluid velocity to light speed throughout.     

Shock-Induced Microstructural Evolution,Phase Transformation,Sintering of Al-Ni Dissimilar Nanoparticles: A Molecular Dynamics Study

Molecular dynamic simulations have been performed to explore contact behavior, microstructure evolution and sintering mechanism of Al−Ni dissimilar nanoparticles under high-velocity impact. We confirmed that the simulated contact stress, contact radius, and contact force under low-velocity impact are in good agreement with the predicted results of the Hertz model. However, with increasing the impact velocity, the simulated results gradually deviate from the predicted results of the Hertz model due to the elastic-plastic transition and atomic discrete structure. The normalized contact radius versus strain exhibits a weak dependence on nanosphere diameter. Below a critical velocity, there are very few HCP atoms in the nanospheres after thermal equilibrium. There are two different sintering mechanisms: under low-velocity impact, the sintering process relies mainly on the dislocation slip of Al nanospheres, while the dislocation slip of Ni nanospheres and the atomic diffusion of Al nanospheres predominate under high-velocity impact.     

Quantum molecular dynamics

Electron or ion dynamics are treated using spin‐dependent quantum trajectories. These trajectories are inferred from the Dirac current, which contributes Schroedinger's current and additional spin‐dependent terms, all of which are of order c⁰ in the nonrelativistic regime of particle velocity, where c is the speed of light. The many‐body problem is treated precisely as in classical dynamics. Each electron or ion has its own equation of motion, which is the time‐dependent Dirac or the time‐dependent Schroedinger equation in the relativistic or nonrelativistic regime of particle velocity, respectively. As an example the theory is applied to the electronic structure of the helium atom, in which two electrons with opposite spin states are shown to correlate such that their quantum trajectories keep them on average on opposite sides of the nucleus. As the theory is time dependent, excited states are also generated. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Activation energy on three-dimensional Casson nanofluid motion via stretching sheet: Implementation of Buongiorno’s model

In this work, the statistical (“Numerical”) modelling of activation energy and chemical reaction on non-Newtonian liquid motion via stretching sheet (SS) were performed, analysed statistically, employing the shooting technique. The convective boundary conditions are considered on Casson liquid (“non-Newtonian”) motion with couple stress SS. The behaviour of thermophoresis diffusion and Brownian motion via a special effect of non-linear thermal radiation are assuming in temperature equation for liquid motion. This analysis highly governing nonlinear system of D. Es of velocity, temperature, concentration and activation are simulated via iterative scheme encoded with MATLAB programming language. The geometric model is described bvp 4th order of R-K-F (“Range-Kutta-Fehlberg”) scheme. We found that, 35% of heat transfer rate produces in motion of couple stress Casson nanofluid and the activation energy released 28% of mass transfer rate at stretching surface. A comparative result of linear and nonlinear SS presented via various dimensionless parameters on graphs and tables.     

Molecular dynamics simulations of cluster nucleation during inert gas condensation

Molecular dynamics simulations of vapor-phase nucleation of germanium in an argon atmosphere were performed and a unexpected channel of nucleation was observed. This channel, vapor-induced cluster splitting, is important for more refractory materials since the critical nucleus size can fall below the size of a dimer. As opposed to conventional direct vapor nucleation of the dimer, which occurs by three-body collisions, cluster-splitting nucleation is a second-order reaction. The most important cluster-splitting reaction is the collision of a vapor atom and a trimer that leads to the formation of two dimers. The importance of the cluster-splitting nucleation channel relative to the direct vapor nucleation channel is observed to increase with decreasing vapor density and increasing ratio of vapor to carrier gas atoms.     

Low speed water flow in silica nanochannel

This study proposes a method to solve low speed (<1 ms⁻¹) flow of water in silica nanochannels. The conventional MDS method has difficulty to determine the small flow velocity because the nonlinear coupling of the small bulk flow velocity with the large peculiar velocity of the thermal motion. The new method can overcome this difficulty and extract the true flow velocity caused by external forces at each time step. The distributions of velocity, density and temperature are investigated for high and low speed cases.