单环苯并噁嗪树脂热解的ReaxFF反应动力学模拟

采用ReaxFF动力学方法模拟了非交联固化单环苯并噁嗪树脂在不同温度下的热解特性。模拟结果表明,N桥键的断裂是热解的主要引发反应,H_2,H_2O和大分子碳团簇是热解的主要产物。随着反应温度升高,H_2的数量急剧增加,而H_2O的数量反而降低,高温有利于促进相对分子质量较大的碳团簇的形成,还观察到了CO,NH_3,N_2和HCN等小分子产物。用ReaxFF动力学方法模拟所得的气体产物以及含类似石墨烯结构的碳团簇与实际实验结果一致,ReaxFF动力学模拟方法可以作为一种研究苯并噁嗪树脂高温热解反应的有效途径。     

Refractive indices of layers and optical simulations of Cu(In,Ga)Se2 solar cells

Cu(In,Ga)Se₂-based solar cells have reached efficiencies close to 23%. Further knowledge-driven improvements require accurate determination of the material properties. Here, we present refractive indices for all layers in Cu(In,Ga)Se₂ solar cells with high efficiency. The optical bandgap of Cu(In,Ga)Se₂ does not depend on the Cu content in the explored composition range, while the absorption coefficient value is primarily determined by the Cu content. An expression for the absorption spectrum is proposed, with Ga and Cu compositions as parameters. This set of parameters allows accurate device simulations to understand remaining absorption and carrier collection losses and develop strategies to improve performances.     

Low temperature annealing of metals with electrical wind force effects

Conventional annealing is a slow, high temperature process that involves heating atoms uniformly, i.e., in both defective and crystalline regions. This study explores an electrical alternative for energy efficiency,where moderate current density is used to generate electron wind force that produces the same outcome as the thermal annealing process. We demonstrate this on a zirconium alloy using in-situ electron back scattered diffraction(EBSD) inside a scanning electron microscope(SEM) and juxtaposing the results with that from thermal annealing. Contrary to common belief that resistive heating is the dominant factor, we show that 5 × 10~4 A/cm~2 current density can anneal the material in less than 15 min at only135?C. The resulting microstructure is essentially the same as that obtained with 600?C processing for360 min. We propose that unlike temperature, the electron wind force specifically targets the defective regions, which leads to unprecedented time and energy efficiency. This hypothesis was investigated with molecular dynamics simulation that implements mechanical equivalent of electron wind force to provide the atomistic insights on defect annihilation and grain growth.     

Weave geometry generation avoiding interferences for mesoscale RVEs

An algorithm which allows the generation of representative volume elements (RVEs) for complex woven and warp-interlaced fiber-reinforced composite topologies while avoiding unphysical tow intersections is presented. This is achieved by extending an existing RVE generation strategy in two significant ways: (1) the local cross section shape of the tow is adjusted depending on the local tow curvature in a way that preserves the cross sectional area of the tow, and (2) the elementary crimp interval is separated into a planar and a transition region. The modifications facilitate the generation of a wide range of elaborate textile topologies without tow intersections, which are present without the proposed modifications unless complex tow to tow contact models are introduced. The mechanical properties of plain weaves were predicted based on the topology generated with the proposed algorithm as well as based on RVEs which were constructed based on actual micrographs, i.e. a “digital twin” of the actual microstructure. A comparison of the predicted mechanical properties based on finite element and Multiscale Generalized Method of Cells techniques shows close agreement. However, some differences exist with respect to experimentally determined material parameters due to the finite dimensions of the specimens. Lastly, mechanical properties of multilayered weaves are predicted with the finite element method. The considered material systems are carbon fiber in epoxy matrix as well as C/C-SiC. However, the procedure is applicable to a wide range of material systems.     

Direct numerical simulations for assessment of gas-solid drag models in two-dimensional random arrays of particles

The momentum exchange between the phases plays a vital role in modelling of gas–solid flows and it is mathematically described by drag models. However, no consensus exists on which drag model gives the most accurate prediction of the drag force, and, despite the increase in available computing power, the same drag models are used in two-dimensional and three-dimensional simulations. In this study, direct numerical simulations of gas flow through multiple random configurations of static monodisperse particles are performed. The variations of solid volume fraction and particle Reynolds number are in the ranges of 0.05–0.4 and 13.7–136.9, respectively. The drag force exerted on particles is calculated and properly averaged. Based on the simulation results, thirteen drag models are compared and correction factors are introduced using the stochastic gradient descent algorithm. The correction factors provide a simple adjustment for the models to be used in 2D modelling.     

Prediction of thermodynamic properties for fluid nitrogen with molecular dynamics simulations

Molecular dynamics simulation results in the isochoric isothermal ensemble are reported for a two-center Lennard Jones model of fluid nitrogen characterized by the fixed molecular elongationL = 1 = 0.3292, New values of and were determined by fitting the vapor pressure and the saturated liquid density of the model to experimental data at 94,67 K. The required vapor liquid equilibrium data of the model were taken from a study using the NpT + test particle method. The resulting values are k = 36.32013 K (36.673 K) and = 0.32973 nm (0.33073 nm), with values in parentheses being those obtained previously from a Weeks Chandler Andersen-type perturbation theory. Then pressures and internal energies were calculated by molecular simulations for 110 state points in the temperature range from 72 to 330 K and for densities up to 35 mol · L¹. Comparison of the predictions based on the new parameters with the empirical equation of state of Jacobsen et al. shows good to excellent agreement except in the near-critical region. Moreover. for almost all state points the new parameters yield an improvement over old ones from perturbation theory.     

Numerical simulations of particle migration in a viscoelastic fluid subjected to shear flow

Particle migration is a relevant transport mechanism whenever suspensions flow in channels with gap size comparable to particle dimensions (e.g. microfluidic devices). Several theoretical as well as experimental studies have been performed on this topic, showing that the occurring of this phenomenon and the migration direction are related to particle size, flow rate, and the nature of the suspending liquid.In this work we perform a systematic analysis on the migration of a single particle in a sheared viscoelastic fluid through 2D finite element simulations in a Couette planar geometry. To focus on the effects of viscoelasticity alone, inertia is neglected. The suspending medium is modeled as a Giesekus fluid.An ALE particle mover is combined with a DEVSS/SUPG formulation with a log-representation of the conformation tensor giving stable and convergent results up to high flow rates. To optimize the computational effort and reduce the remeshing and projection steps, needed as soon as the mesh becomes too distorted, a ‘backprojection’ of the flow fields is performed, through which the particle in fact moves along the cross-streamline direction only, and the mesh distortion is hence drastically reduced.Our results, in agreement with recent experimental data, show a migration towards the closest walls, regardless of the fluid and geometrical parameters. The phenomenon is enhanced by the fluid elasticity, the shear thinning and strong confinements. The migration velocity trends show the existence of a master curve governing the particle dynamics in the whole channel. Three different regimes experienced by the particle are recognized, related to the particle-wall distance. The existence of a unique migration behavior and its qualitative aspects do not change by varying the fluid parameters or the particle size.     

Edge detection insensitive to changes of illumination in the image

In this paper we present new edge detection algorithms which are motivated by recent developments on edge-adapted reconstruction techniques [F. Aràndiga, A. Cohen, R. Donat, N. Dyn, B. Matei, Approximation of piecewise smooth functions and images by edge-adapted (ENO-EA) nonlinear multiresolution techniques, Appl. Comput. Harmon. Anal. 24 (2) (2008) 225–250]. They are based on comparing local quantities rather than on filtering and thresholding. This comparison process is invariant under certain transformations that model light changes in the image, hence we obtain edge detection algorithms which are insensitive to changes in illumination.     

Multiscale computation for bioartificial soft tissues with complex geometries

The mechanical function of soft collagenous tissues is inherently multiscale, with the tissue dimension being in the centimeter length scale and the underlying collagen network being in the micrometer length scale. This paper uses a volume averaging multiscale model to predict the collagen gel mechanics. The model is simulated using a multiscale component toolkit that is capable of dealing with any 3D geometries. Each scale in the multiscale model is treated as an independent component that exchanges the deformation and average stress information through a scale-linking operator. An arterial bifurcation was simulated using the multiscale model, and the results demonstrated that the mechanical response of the soft tissues is strongly sensitive to the network orientation and fiber-to-fiber interactions.     

A short and versatile finite element multiscale code for homogenization problems

We describe a multiscale finite element (FE) solver for elliptic or parabolic problems with highly oscillating coefficients. Based on recent developments of the so-called heterogeneous multiscale method (HMM), the algorithm relies on coupled macro- and microsolvers. The framework of the HMM allows to design a code whose structure follows the classical finite elements implementation at the macro level. To account for the fine scales of the problem, elementwise numerical integration is replaced by micro FE methods on sampling domains. We discuss a short and flexible FE implementation of the multiscale algorithm, which can accommodate simplicial or quadrilateral FE and various coupling conditions for the constrained micro simulations. Extensive numerical examples including three dimensional and time dependent problems are presented illustrating the efficiency and the versatility of the computational strategy.