快凝Pd82Si18合金原子团簇的演化特性及遗传机制

采用分子动力学(MD)模拟计算,对Pd82Si18合金快凝过程中基本原子团簇的遗传特性、演化趋势和结构稳定性进行了研究.团簇类型指数法(CTIM)分析表明:非晶固体中Si原子为中心的(102/14418/1551)双帽阿基米德反棱柱(BSAP)团簇数目占据优势.快凝过程中,BSAP结构团簇具有最大的遗传分数,并且其他以Si原子为中心的Kasper团簇大多都会向BSAP结构团簇转变.通过对Si原子为中心的Kasper基本团簇电子性质第一性原理计算发现,体系中BSAP团簇的结合能最低,结构稳定性较高,与分子动力学计算结果一致.     

气体压强对纳秒激光诱导空气等离子体特性的影响

环境气体的压强对激光诱导等离子体特性有重要影响.基于发射光谱法开展了气体压强对纳秒激光诱导空气等离子体特性影响的研究,探讨了气体压强对空气等离子体发射光谱强度、电子温度和电子密度的影响.实验结果表明,在10-100 kPa空气压强条件下,空气等离子体发射光谱中的线状光谱和连续光谱依赖于气体压强变化,且原子谱线和离子谱线强度随气体压强的变化有明显差别.随着空气压强增大,激光击穿作用区域的空气密度增加,造成激光诱导击穿空气几率升高,从而等离子体辐射光谱强度增大.空气等离子体膨胀区域空气的约束作用,增加了等离子体内粒子间的碰撞几率以及能量交换几率,并且使离子-电子-原子的三体复合几率增加,因此造成原子谱线OⅠ777.2 nm与NⅠ821.6 nm谱线强度随着气体压强增大而增大,在80 kPa时谱线强度最高,随后谱线强度缓慢降低.而离子谱线N Ⅱ 500.5 nm谱线强度在40 kPa时达到最大值,气体压强大于40 kPa后,谱线强度随压强增加而逐渐降低.空气等离子体电子密度均随压强升高而增大,在80 kPa后增长速度变缓.等离子体电子温度在30 kPa时达到最大值,气体压强大于30 kPa后,等离子体电子温度逐渐降低.研究结果可为不同海拔高度的激光诱导空气等离子体特性的研究提供重要实验基础,为今后激光大气传输、大气组成分析提供重要的技术支持.     

A reconfigurable terahertz polarization converter based on metal–graphene hybrid metasurface

A metal-graphene hybrid metasurface polarization converter is designed in this Letter.The unit cell of the hybrid metasurface is composed of a butterfly-shaped structure whose branches are connected by multi-layer graphene sheets.The proposed device can be reconfigured from linear-to-circular polarization to cross-polarization by changing the Fermi energy of graphene.The simulation results show that for three-layer graphene,the device acts as a linear-to-circular polarization converter when EF=0 eV and switches to a cross-polarization converter when EF=0.5 eV.Compared with single-layer graphene,the device with three-layer graphene can maintain the cross-polarization conversion performance under low Fermi energy.Furthermore,two equivalent circuits in the x and y directions are developed to understand the working mechanism of the device.     

Second harmonic magnetoacoustic responses of magnetic nanoparticles in magnetoacoustic tomography with magnetic induction

Due to the unique magnetic, mechanical and thermal properties, magnetic nanoparticles(MNPs) have comprehensive applications as the contrast and therapeutic agents in biomedical imaging and magnetic hyperthermia. The linear and nonlinear magnetoacoustic responses determined by the magnetic properties of MNPs have attracted more and more attention in biomedical engineering. By considering the relaxation time of MNPs, we derive the formulae of second harmonic magnetoacoustic responses(2H-MARs) for a cylindrical MNP solution model based on the mechanical oscillations of MNPs in magnetoacoustic tomography with magnetic induction(MAT-MI). It is proved that only the second harmonic magnetoacoustic oscillations can be generated by MNPs under an alternating magnetic excitation. The acoustic pressure of the 2H-MAR is proportional to the square of the magnetic field intensity and exhibits a linear increase with the concentration of MNPs. Numerical simulations of the 2H-MAR are confirmed by the experimental measurements for various magnetic field intensities and solution concentrations using a laser vibrometer. The favorable results demonstrate the feasibility of the harmonic measurements without the fundamental interference of the electromagnetic excitation, and suggest a new harmonic imaging strategy of MAT-MI for MNPs with enhanced spatial resolution and improved signal-to-noise ratio in biomedical applications.     

Multicaloric and coupled-caloric effects

The multicaloric effect refers to the thermal response of a solid material driven by simultaneous or sequential application of more than one type of external field.For practical applications,the multicaloric effect is a potentially interesting strategy to improve the efficiency of refrigeration devices.Here,the state of the art in multi-field driven multicaloric effect is reviewed.The phenomenology and fundamental thermodynamics of the multicaloric effect are well established.A number of theoretical and experimental research approaches are covered.At present,the theoretical understanding of the multicaloric effect is thorough.However,due to the limitation of the current experimental technology,the experimental approach is still in progress.All these researches indicated that the thermal response and effective reversibility of multiferroic materials can be improved through multicaloric cycles to overcome the inherent limitations of the physical mechanisms behind single-field-induced caloric effects.Finally,the viewpoint of further developments is presented.     

Influence of external load on friction coefficient of Fe-polytetrafluoroethylene

A coarse-grained molecular dynamics simulation model was developed in this study to investigate the friction process occurring between Fe and polytetrafluoroethylene(PTFE).We investigated the effect of an external load on the friction coefficient of Fe–PTFE using the molecular dynamics simulations and experimental methods.The simulation results show that the friction coefficient decreases with the external load increasing,which is in a good agreement with the experimental results.The high external load could result in a larger contact area between the Fe and PTFE layers,severer springback as a consequence of the deformed PTFE molecules,and faster motion of the PTFE molecules,thereby affecting the friction force and normal force during friction and consequently varying the friction coefficient.     

Determination of structure parameters in strong-field ionization models of atoms

The Ammosov–Delone–Krainov (ADK) and Perelomov–Popov–Terent’ev (PPT) ionization models were widely used in strong-field physics and attosecond science due to their many attractive advantages such as simpler analytical formula, less computational demands, and satisfied accuracy of ionization rate. Based on the density-functional theory, we systematically determine accurate structure parameters of 25 atoms, 24 positive ions and 13 negative ions and tabulate for future applications. The wave function with correct asymptotic behavior is obtained by solving the time-independent Schrödinger equation with B-spline basis sets and the accurate structure parameters are extracted from this wave function in the asymptotic region. The accuracies of structure parameters are carefully examined by comparing the ionization probabilities (or yields) calculated by PPT and ADK models with those of solving the three-dimensional time-dependent Schrödinger equation and the experimental data.     

Visual Speech Recognition with Lightweight Psychologically Motivated Gabor Features

Extraction of relevant lip features is of continuing interest in the visual speech domain. Using end-to-end feature extraction can produce good results, but at the cost of the results being difficult for humans to comprehend and relate to. We present a new, lightweight feature extraction approach, motivated by human-centric glimpse-based psychological research into facial barcodes, and demonstrate that these simple, easy to extract 3D geometric features (produced using Gabor-based image patches), can successfully be used for speech recognition with LSTM-based machine learning. This approach can successfully extract low dimensionality lip parameters with a minimum of processing. One key difference between using these Gabor-based features and using other features such as traditional DCT, or the current fashion for CNN features is that these are human-centric features that can be visualised and analysed by humans. This means that it is easier to explain and visualise the results. They can also be used for reliable speech recognition, as demonstrated using the Grid corpus. Results for overlapping speakers using our lightweight system gave a recognition rate of over 82%, which compares well to less explainable features in the literature.     

Porphyrin-like porous nanomaterials as drug delivery systems for ibuprofen drug

In recent years, nanomaterial-based drug delivery carriers have become some of the most attractive to be studied. The purpose of this study is to investigate the interaction of C60 fullerene, carbon nanotube and graphene having porphyrin-like FeN4 clusters with a non-steroidal anti-inflammatory drug (ibuprofen) by means of the density functional theory. Results showed that the graphene with FeN4 clusters could remarkably increase the tendency of graphene for adsorption of ibuprofen drug. Also, our ultraviolet–visible results show that the electronic spectra of the complexes exhibit a blue shift toward lower wavelengths (higher energies). It was found that Ibp/FeN4-graphene had high chemical reactivity, which was important for binding of the drug onto the target site. In order to go further and gain insight into the binding features of considered systems with ibuprofen drug, the Atoms in Molecules analysis was performed. Our results determine the electrostatic features of the Ibp/FeN4-graphene bonding. Consequently, the results demonstrated that the FeN4-graphene could be used as potential carriers for the delivery of ibuprofen drug.