Visualisation of charge-transfer excitations in donor-acceptor molecules using the particle-hole map: a case study

Charge-transfer (CT) excitations are essential for photovoltaic phenomena in organic solar cells. Owing to the complexity of molecular geometries and orbital coupling, a detailed analysis and spatial visualisation of CT processes can be challenging. In this paper, a new detail-oriented visualisation scheme, the particle-hole map (PHM), is applied and explained for the purpose of spatial analysis of excitations in organic molecules. The PHM can be obtained from the output of a time-dependent density-functional theory calculation with negligible additional computational cost, and provides a useful physical picture for understanding the origins and destinations of electrons and holes during an excitation process. As an example, we consider intramolecular CT excitations in Diketopyrrolopyrrole-based molecules, and relate our findings to experimental results.

Size-dependent inelastic behavior of particle-reinforced metal-matrix composites

The strengthening behavior of particle-reinforced metal-matrix composites (MMCp) is primarily attributed to the dislocation strengthening effect and the load-transfer effect. To account for these two effects in a unified way, a new hybrid approach is developed in this paper by incorporating the geometrically necessary dislocation strengthening effect into the incremental micromechanical scheme. By making use of this hybrid approach, the particle-size-dependent inelastic deformation behavior of MMCp is given. Some comparisons with the available experimental results demonstrate that the present approach is satisfactory.

Effect of Particle Size on the Formation of Adiabatic Shear Band In Particle Reinforced Metal Matrix Composites

In this paper, the effect of particle size on the formation of adiabatic shear band in 2024 All matrix composites reinforced with 15% volume fraction of 3.5, 10 and 20 mum SiC particles was investigated by making use of split Hopkinson pressure bar (SHPB). The results have demonstrated that the onset of adiabatic shear banding in the composites strongly depends on the particle size and adiabatic shear banding is more readily observed in the composite reinforced with small particles than that in the composite with large particles. This size dependency phenomenon can be characterized by the strain gradient effect. Instability analysis reveals that high strain gradient is a strong driving force for the formation of adiabatic shear banding in particle reinforced metal matrix composites (MMCp).

A quality-guided displacement tracking algorithm for ultrasonic elasticity imaging.

Displacement estimation is a key step in the evaluation of tissue elasticity by quasistatic strain imaging. An efficient approach may incorporate a tracking strategy whereby each estimate is initially obtained from its neighbours' displacements and then refined through a localized search. This increases the accuracy and reduces the computational expense compared with exhaustive search. However, simple tracking strategies fail when the target displacement map exhibits complex structure. For example, there may be discontinuities and regions of indeterminate displacement caused by decorrelation between the pre- and post-deformation radio frequency (RF) echo signals. This paper introduces a novel displacement tracking algorithm, with a search strategy guided by a data quality indicator. Comparisons with existing methods show that the proposed algorithm is more robust when the displacement distribution is challenging.

Strain Regularity and Stiffness Tensor of Reinforcers in Dense Particle Reinforced Composites

针对高体积份数、随机分布、等轴状颗粒增强复合材料 ,研究了材料的应变分布规律 ,给出了基体和增强体应变平均值与材料微观结构参数之间的定量关系。结果表明 ,除应变平均值外 ,应变涨落是影响刚度张量的另一个重要因素 ,研究了应变涨落与材料微观结构参数之间的关系 ,并推导出了复合材料的刚度张量。与实验结果和以往的理论比较 ,预测结果与实验结果吻合良好

Elastic-plastic constitutive relation of particle reinforced composites

In this paper, a systematic approach is proposed to obtain the macroscopic elastic-plastic constitutive relation of particle reinforced composites (PRC). The strain energy density of PRC is analyzed based on the cell model, and Che analytical formula for the macro-constitutive relation of PRC is obtained. The strength effects of volume fraction of the particle and the strain hardening exponent of matrix material on the macro-constitutive relation are investigated, the relation curve of strain versus stress of PRC is calculated in detail. The present results are consistent; with the results given in the existing references.

Strain Gradient Effects on Deformation Strengthening Behavior of Particle Reinforced Metal Matrix Composites

Dislocation models with considering the mismatch of elastic modulus between matrix and reinforcing particles are used to determine the effective strain gradient \ita for particle reinforced metal matrix composites (MMCp) in the present research. Based on Taylor relation and the kinetics of dislocation multiplication, glide and annihilation, a strain gradient dependent constitutive equation is developed. By using this strain gradient-dependent constitutive equation, size-dependent deformation strengthening behavior is characterized. The results demonstrate that the smaller the particle size, the more excellent in the reinforcing effect. Some comparisons with the available experimental results demonstrate that the present approach is satisfactory.

The role of the catalytic particle in the growth of carbon nanotubes by plasma enhanced chemical vapor deposition

Vertically aligned carbon nanotubes were synthesized by plasma enhanced chemical vapor deposition using nickel as a metal catalyst. High resolution transmission electron microscopy analysis of the particle found at the tip of the tubes reveals the presence of a metastable carbide Ni3C. Since the carbide is found to decompose upon annealing at 600 degreesC, we suggest that Ni3C is formed after the growth is stopped due to the rapid cooling of the Ni-C interstitial solid solution. A detailed description of the tip growth mechanism is given, that accounts for the composite structure of the tube walls. The shape and size of the catalytic particle determine the concentration gradient that drives the diffusion of C atoms across and though the metal. (C) 2004 American Institute of Physics.

Characterizing Particle Dispersion by Image Analysis in ICFB

A new particle image technique was developed to analyze the dispersion of tracer particles in an internally circulating fluidized bed (ICFB). The movement course and the concentration distribution of tracer particles in the bed were imaged and the degree of inhomogeneity of tracer particles was analyzed. The lateral and axial dispersion coefficients of particles were calculated for various zones in ICFB. Results indicate that the lateral diffusion coefficient in the fluidized bed with uneven air distribution is significantly higher than that in uniform bubbling beds with even air distribution. The dispersion coefficients are different along bed length and height.

Plastic constitutive behavior of short-fiber/particle reinforced composites

A cylindrical cell model based on continuum theory for plastic constitutive behavior of short-fiber/particle reinforced composites is proposed. The composite is idealized as uniformly distributed periodic arrays of aligned cells, and each cell consists of a cylindrical inclusion surrounded by a plastically deforming matrix. In the analysis, the non-uniform deformation field of the cell is decomposed into the sum of the first order approximate field and the trial additional deformation field. The precise deformation field are determined based on the minimum strain energy principle. Systematic calculation results are presented for the influence of reinforcement volume fraction and shape on the overall mechanical behavior of the composites. The results are in good agreement with the existing finite element analyses and the experimental results. This paper attempts to stimulate the work to get the analytical constitutive relation of short-fiber/particle reinforced composites.