Lattice Dynamics Study of Microstructures of Electrorheological Fluids

The lattice dynamics method is used to study the stability of the chain structures formed in electrorheological (ER) fluids. The appearance of the soft modes in the phonon dispersion of the structures indicates that the chains tend to distort and aggregate into thicker columns due to the electrostatic attractive forces and thermal generated forces between them. The results show that the stability of the chains relies on their width and the separation between them. The complete chain structures are more stable than the chains with defects. The results can be used to elucidate the densification phenomenon of the chains in the structuring process of ER fluids in the quiescent state.     

重力作用下颗粒介质应力链的离散元模拟

用离散元的方法模拟了仅有重力作用的二维颗粒系统内部力的分布情况,并根据力的大小得到颗粒之间的应力链.模拟结果与颗粒介质研究中的两个著名模型q模型和α模型作了对比,并与光弹实验的结果作了比较.对比结果表明,模拟结果与实验相似,而与两个概率模型有一定的差异.另外计算结果还表明,颗粒介质中力大小的概率分布极为不均匀,较大的力概率呈指数衰减,应力链的分布具有分形特征. 关键词： 颗粒介质 离散元 应力链 光弹实验     

Modeling of cellular pearl chain formation using a double photoconductive layer biochip

A typical double photoconductive layer biochip focusing biological cells and forming specific pearl chains has been studied theoretically in this paper. It was composed of two photoconductive layers coated on the bottom and top of ITO-based glass. A light pattern was used to create face-to-face virtual electrodes and the resulting oscillatory spatial electric field was employed to induce the motion of polarizable neutral particles. In order to estimate the behaviors of the suspended particles, a numerical model including dielectrophoretic forces, dipole–dipole forces and other forces, was implemented by means of the Monte Carlo method. The results indicated that steady-state chains could be formed in a uniform electric field owing to the dipole moment effect. In a non-uniform electric field created by the use of a light pattern, the positive DEP force created a more focused pattern of chains. The work concerning the numerical simulation indicated that this chip could form fixed-length particle chains in perpendicular alignment to satisfy the structured assembly of tissues in the histological engineering application.     

Self-assembly of adenine-dimer chains on Cu(1 1 0): Driving forces from first-principles calculations

The formation of self-assembled adenine-dimer chains on the Cu(1 1 0) surface is studied theoretically by means of ab initio calculations. The main driving forces for the appearance of the long-range order within the molecular overlayer are identified. The stable and metastable adenine overlayers are the result of the interplay between dimer bonding, intra- and interchain interactions and geometry effects imprinted by the metal surface. An adsorption pathway is proposed to explain the characteristic directionality of the dimer chains. Scanning tunneling microscopy images are computed for the optimized chain structures and compared with the available experimental data.     

A new paradigm for the molecular basis of rubber elasticity

The molecular basis for rubber elasticity is arguably the oldest and one of the most important questions in the field of polymer physics. The theoretical investigation of rubber elasticity began in earnest almost a century ago with the development of analytic thermodynamic models, based on simple, highly-symmetric configurations of so-called Gaussian chains, i.e. polymer chains that obey Markov statistics. Numerous theories have been proposed over the past 90 years based on the ansatz that the elastic force for individual network chains arises from the entropy change associated with the distribution of end-to-end distances of a free polymer chain. There are serious conceptual objections to this assumption and others, such as the assumption that all network nodes undergo a simple volume-preserving linear motion and that all of the network chains have the same length. Recently, a new paradigm for elasticity in rubber networks has been proposed that is based on mechanisms that originate at the molecular level. Using conventional statistical mechanics analyses, Quantum Chemistry, and Molecular Dynamics simulations, the fundamental entropic and enthalpic chain extension forces for polyisoprene (natural rubber) have been determined, along with estimates for the basic force constants. Concurrently, the complex morphology of natural rubber networks (the joint probability density distributions that relate the chain end-to-end distance to its contour length) has also been captured in a numerical model (EPnet). When molecular chain forces are merged with the network structure in this model, it is possible to study the mechanical response to tensile and compressive strains of a representative volume element of a polymer network. As strain is imposed on a network, pathways of connected taut chains, that completely span the network along strain axis, emerge. Although these chains represent only a few percent of the total, they account for nearly all of the elastic stress at high strain. Here we provide a brief review of previous elasticity theories and their deficiencies, and present a new paradigm with an emphasis on experimental comparisons.     

Computed epitaxial monolayer structures: I. One-dimensional model: Comparison of computed and analytical results

An exact computational procedure is developed which, when applied to Frank and van der Merwe's one-dimensional dislocation model, yields the equilibrium structures of a one-dimensional atom chain with elastic interatomic forces and sinusoidal substrate potential. This forms the first part of the development of a general procedure for calculating the equilibrium structures of two-dimensional monolayers with elastic interatomic forces and substrate potentials of more complex character. The minimum energy principle is applied to distinguish the stable structures from the computed equilibrium ones. The results aie in close agreement with the analytical approximate solutions of Frank and van der Merwe. The atomic displacements and limiting misfits agree almost perfectly. The curves of lowest energy against misfit are likewise in excellent agreement for long chains. For relatively short chains, containing only few dislocations, the curves are composed of segments, one segment for each additional dislocation. The discreteness of dislocations in finite chains is also borne out in other properties. The calculations further show (i) that, for a finite chain with odd numbers of dislocations and atoms, the stable configuration is one with the central atom on a potential crest and (ii) that the cusped minima present in the interfacial energy curve of thick bicrystals disappear when complete or partial accommodation of lattice parameters is energetically possible as in thin films.     

Dynamics of twists on antiferromagnetic spin chains: Theory

The equation of motion of twists on classical antiferromagnetic Heisenberg spin chains are derived. It is shown that twists interact via position- and velocity-dependent long-range two-body forces. A quiescent regime is identified wherein the system conserves momentum. With increasing kinetic energy the system exits this regime and momentum conservation is violated due to walls annihilation. A bitwist system is shown to be integrable and its exact solution is analysed. Many-twist systems are discussed and novel periodic twist lattice solutions are found on closed chains. The stability of these solutions is discussed. Received 12 June 2002 Published online 2 October 2002 RID="a" ID="a"e-mail: rbbll@phy.cam.ac.uk     

Theory of the epitaxial crystallization of polymers: IV. Chain packing energetics of the initially deposited monolayer — application to the PENaCI system

The packing/surface energetics for the initial layer of epitaxially deposited polyethylene on NaCl has been calculated as a function of the total interactive geometry. Three stable packing modes are found. One mode corresponds to the high energy monoclinic packing observed experimentally. The other two forms are not readily identified with any known crystal packing modes although minor geometric alternations in both forms would lead to the familiar orthorhombic packing of polyethylene chains. The computations indicate that the substrate forces induce a strain within the monolayer of chains that results in specific positioning of PE chains over Na⁺ rows.     

二维颗粒体系单轴压缩形成的力链结构

从接触力、能量分布和接触网络结构特点出发,提出了强力链的力大小(Fc)判据(Fc大于平均接触力〈F〉)和角度θc判据(θc=180/〈Z〉,其中〈Z〉是平均配位数),指出强力链和弱力链是本质不同的两类结构存在于颗粒体系中,其中强力链网络与体系的宏观性质直接相关.以二维颗粒体系的单轴压缩为例,计算发现了强力链长度的幂率分布规律,分析了侧向压力系数与相应强力链网络结构的关系:当内部强力链网络充分发育而不再变化时,侧向压力系数趋于稳定数值.     

Drift velocity in the necklace model for reptation in a two-dimensional square lattice

We report the chain dynamics in the necklace model that mimics the reptation of a chain of N particles in a two-dimensional square lattice. We focus on the drift velocity under an applied static field. The characteristics of the model allow us to determine the effects of the forces on the chains and the resulting mechanisms that affect the drift velocity. Results obtained through Monte Carlo simulations were analyzed and discussed and distinct regimes as a function of the force strength and N were identified. We found that for small total applied forces, the drift velocity scales as 1/N. When the applied force to every particle is small but the total applied force is not, the tube deforms in such a way that the drift velocity does not depend on N. Large forces, applied to every particle, can straight chains such that the distance between the chain ends increases faster than the number of particles. Also, large forces can deform the chain within the tube what is directly related to a decrease of the drift velocity.     

Force distributions and force chains in random stiff fiber networks

We study the elasticity of random stiff fiber networks. The elastic response of the fibers is characterized by a central force stretching stiffness as well as a bending stiffness that acts transverse to the fiber contour. Previous studies have shown that this model displays an anomalous elastic regime where the stretching mode is fully frozen out and the elastic energy is completely dominated by the bending mode. We demonstrate by simulations and scaling arguments that, in contrast to the bending dominated elastic energy, the equally important elastic forces are to a large extent stretching dominated. By characterizing these forces on microscopic, mesoscopic and macroscopic scales we find two mechanisms of how forces are transmitted in the network. While forces smaller than a threshold F_c are effectively balanced by a homogeneous background medium, forces larger than F_c are found to be heterogeneously distributed throughout the sample, giving rise to highly localized force chains known from granular media.     

ANALYSIS OF PARTICLE-PARTICLE FORCES IN ELECTRORHEOLOGICAL FLUIDS

The Rayleigh identity, based on a multipole expansion theory, is extended to analyse the forces between particles in an electrorheological system. The shear modulus for chains of particles arrayed on a square lattice is calculated. It is found that the modulus increases linearly with the ratio of dielectric constants of the dispersed particles to that of the continuous phase; as the ratio becomes larger, contrary to the expectations from a simple dipole approximation, the modulus would saturate. In the case of conducting particles, the modulus varies with the frequency of the applied field. In a limiting case of perfectly conducting particles, the conductivity is also considered. It is found that the particle-particle forces are extremely sensitive to their separations from each other.     

Stable solid-state source of single photons

Non-Brownian fibers commonly flocculate in flowing suspensions. A particle level simulation technique modeling fibers as chains of rods connected by hinges is developed to probe flocculation. Simulations show that flocculation can be induced solely by interfiber friction-attractive forces between fibers are not necessary. Simulated mechanical floc characteristics are consistent with experimental observations. In contrast, simulations of flocs formed by attractive forces behave qualitatively differently.     

Packing of compressible granular materials

3D computer simulations and experiments are employed to study random packings of compressible spherical grains under external confining stress. In the rigid ball limit, we find a continuous transition in which the stress vanishes as (straight phi-straight phi(c))(beta), where straight phi is the (solid phase) volume density. The value of straight phi(c) depends on whether the grains interact via only normal forces (giving rise to random close packings) or by a combination of normal and friction generated transverse forces (producing random loose packings). In both cases, near the transition, the system's response is controlled by localized force chains.     

Importance of depletion interactions for structure and dynamics of ferrofluids

The influence of attractive depletion forces on the structure and dynamics of ferrofluids is studied by computer simulations. In the presence of a magnetic field, we find that sufficiently strong depletion forces lead to an assembly of particle chains into columnar structures with hexagonal ordering inside the columns. In a planar shear flow, this ordering is destroyed, leading to strong shear thinning behavior. A pronounced anisotropy of the shear viscosity is observed. The viscosity is found to be largest when the magnetic field is oriented in the gradient direction of the flow.     

A study of atom zigzag chains on the surface of Tungsten

Nishigaki and Nakamura have observed zigzag chains on the central (011) face of tungsten after field evaporation at T #62; 140 K. In this paper, a study of the formation, disappearance and structure of such chains is described. Tungsten tips of small radii down to 60 Å were used. Chains of 3 to 9 spots, that are clearly visible, are found even at 90 K. Four different structure models of the zigzag chains are discussed, including the multibranch model proposed by the Japanese authors. The interpretation of our experimental results shows fairly clearly that the real zigzag chain structure is a special non-dense structure. It must be formed by a local displacement of the tungsten adatoms in the field. Without the field, a zigzag chain is transformed into a two-dimensional cluster of the nearest neighbour atom by a small increase in temperature. If the field is reintroduced, the cluster can revert to the initial zigzag structure. The zigzag structure is interpreted as being caused by forces of repulsion between the atom dipoles.     

Friction and normal forces of model friction modifier additives in simulations of boundary lubrication

ABSTRACT

Interaction forces between solid surfaces are often mitigated by adsorbed molecules that control normal and friction forces at nanoscale separations. Molecular dynamics simulations were conducted of opposing semi-ordered monolayers of united-atom chains on sliding surfaces to relate friction and normal forces to imposed sliding velocity and inter-surface separation. Practical examples include adsorbed friction-modifier molecules in automatic transmission fluids. Friction scenarios in the simulations had zero, one, or two fluid layers trapped between adsorbed monolayers. Sliding friction forces increased with sliding velocity at each stable separation. Lower normal forces were obtained than in most previous nanotribology molecular simulations and were relatively independent of sliding speed. Distinguishing average frictional force from its fluctuations showed the importance of system size. Uniform velocities were obtained in the sliding direction across each adsorbed film, with a gradient across the gap containing trapped fluid. The calculated friction stress was consistent with measurements reported using a surface forces apparatus, indicating that drag between an adsorbed layer and trapped fluid can account sufficiently for sliding friction in friction modifier systems. An example is shown in which changes in molecular organisation parallel to the surface led to a large change in normal force but no change in friction force.     

Current-induced embrittlement of atomic wires

Recent experiments suggest that gold single-atom contacts and atomic chains break at applied voltages of 1 to 2 V. In order to understand why current flow affects these defect-free conductors, we have calculated the current-induced forces on atoms in a Au chain between two Au electrodes. These forces are not by themselves sufficient to rupture the chain. However, the current reduces the work to break the chain, which results in a dramatic increase in the probability of thermally activated spontaneous fracture of the chain. This current-induced embrittlement poses a fundamental limit to the current-carrying capacity of atomic wires.     

Effects of a self-assembled monolayer on the sliding friction and adhesion of an Au surface

The friction and adhesion mechanisms with and without a self-assembled monolayer (SAM) in nanotribology were studied using molecular dynamics (MD) simulation. The MD model consisted of two gold planes with and without n-hexadecanethiol SAM chemisorbed to the substrate, respectively. The molecular trajectories, tilt angles, normal forces, and frictional forces of the SAM and gold molecules were evaluated during the frictional and relaxation processes for various parameters, including the number of CH₂ molecules, the interference magnitude, and whether or not the SAM lubricant was used. The various parameters are discussed with regard to frictional and adhesion forces, mechanisms, and molecular or atomic structural transitions. The stick–slip behavior of SAM chains can be completely attributed to the van der Waals forces of the chain/chain interaction. When the number of CH₂ molecules was increased, the SAM chains appeared to have bigger tilt angles at deformation. The magnitude of the strain energy that was saved and relaxed is proportional to the elastic deformable extent of the SAM molecules. The frictional force was higher for long chain molecules. With shorter SAM molecules, the adhesion force behavior was more stable during the compression and relaxation processes. A surface coated with a SAM can increase nano-device lifetimes by avoiding interface effects like friction and adhesion. PACS 52.65.Yy; 81.40.Pq; 81.16; 68.35.-p