Hydrogen-induced dynamic slowdown of metallic glass-forming liquids

Dynamics of hydrogen doped Cu_(50) Zr_(50) glass-forming liquids are investigated by using the newly developed modified embedded atomic method(MEAM) potential based on molecular dynamics simulations. We find that the doping of hydrogen atoms slows down the relaxation dynamics, reduces the fragility of supercooled melts, and promotes the occurrence of glass transitions. The dynamic slowdown is suggested to be closely related to the effect of hydrogen atoms on locally ordered structure of melts. With increasing concentration of hydrogen, the five-fold symmetry associated with Cu-and Zr-centered polyhedrons is lowered, on the other hand, the local order featuring metal hydrides is enhanced. The latter dominates the dynamic behaviors of glass-forming liquids, especially for Zr atoms, and results in the dynamic slowdown.     

颗粒毛细效应影响因素的离散元分析

颗粒毛细效应是指将一根细管插入填充有颗粒物质的容器中并对管施加竖直振动时颗粒在管内上升并最终达到一个稳定的高度的现象,该现象为颗粒物料的逆重力输运提供了一种潜在的技术途径.为探究颗粒毛细效应的影响因素,采用离散元方法,模拟再现了颗粒毛细效应过程,展示了不同管径下颗粒竖直方向速度演变特性,考察了不同容器宽度和振动条件下颗粒最终毛细上升高度随管径的演变规律.结果表明,在容器宽度与粒径比为40、管振幅与粒径比为14.33、管振动频率为12 Hz情况下,管径与粒径比D/d=3.33时,管内颗粒堵塞严重,使得颗粒上升缓慢,并造成颗粒柱中断; D/d=8.33时,起初毛细上升高度增加迅速,随后毛细上升高度的增大逐渐减缓,管内颗粒在管径方向几乎不存在速度梯度; D/d=15时,随着颗粒毛细上升高度的增大,管内颗粒柱分离为速度截然不同的两层,上层颗粒在管径方向几乎不存在速度梯度,而下层颗粒存在明显的速度梯度.研究还发现,在毛细效应能够发生的管径范围内,存在一个对应于颗粒最终毛细上升高度最大值的临界管径,当管径小于临界管径时,颗粒最终毛细上升高度随管径的增大而增大,当管径大于临界管径时,颗粒最终毛细上升...     

Stabilizing Halogen-Bonded Complex between Metallic Anion and Iodide

Halogen bonds (XBs) between metal anions and halides have seldom been reported because metal anions are reactive for XB donors. The pyramidal-shaped Mn(CO)₅⁻ anion is a candidate metallic XB acceptor with a ligand-protected metal core that maintains the negative charge and an open site to accept XB donors. Herein, Mn(CO)₅⁻ is prepared by electrospray ionization, and its reaction with CH₃I in gas phase is studied using mass spectrometry and density functional theory (DFT) calculation. The product observed experimentally at m/z = 337 is assigned as [IMn(CO)₄(OCCH₃)]⁻, which is formed by successive nucleophilic substitution and reductive elimination, instead of the halogen-bonded complex (XC) CH₃−I···Mn(CO)₅⁻, because the I···Mn interaction is weak within XC and it could be a transient species. Inspiringly, DFT calculations predict that replacing CH₃I with CF₃I can strengthen the halogen bonding within the XC due to the electro-withdrawing ability of F. More importantly, in so doing, the nucleophilic substitution barrier can be raised significantly, ~30 kcal/mol, thus leaving the system trapping within the XC region. In brief, the combination of a passivating metal core and the introduction of an electro-withdrawing group to the halide can enable strong halogen bonding between metallic anion and iodide.     

Distribution of Platinum and Palladium between Dissolved,Nanoparticulate, and Microparticulate Fractions of Road Dust

Ageing processes of vehicle catalytic converters inevitably lead to the release of Pt and Pd into the environment, road dust being the main sink. Though Pt and Pd are contained in catalytic converters in nanoparticulate metallic form, under environmental conditions, they can be transformed into toxic dissolved species. In the present work, the distribution of Pt and Pd between dissolved, nanoparticulate, and microparticulate fractions of Moscow road dust is assessed. The total concentrations of Pt and Pd in dust vary in the ranges 9–142 ng (mean 35) and 155–456 (mean 235) ng g⁻¹, respectively. The nanoparticulate and dissolved species of Pt and Pd in dust were studied using single particle inductively coupled plasma mass spectrometry. The median sizes of nanoparticulate Pt and Pd were 7 and 13 nm, respectively. The nanoparticulate fraction of Pt and Pd in Moscow dust is only about 1.6–1.8%. The average contents of dissolved fraction of Pt and Pd are 10.4% and 4.1%, respectively. The major fractions of Pt and Pd (88–94%) in road dust are associated with microparticles. Although the microparticulate fractions of Pt and Pd are relatively stable, they may become dissolved under changing environmental conditions and, hence, transformed into toxic species.     

Dielectric Loss and Electrical Conductivity Behaviors of Epoxy Composites Containing Semiconducting ZnO Varistor Particles

Polymer nanodielectrics render a great material platform for exhibiting the intrinsic nature of incorporated particles, particularly semiconducting types, and their interfaces with the polymer matrix. Incorporating the oxide fillers with higher loading percentages (>40 vol%) encounters particular challenges in terms of dispersion, homogeneous distribution, and porosity from the process. This work investigated the dielectric loss and electrical conduction behaviors of composites containing semiconducting ZnO varistor particles of various concentrations using the epoxy impregnation method. The ZnO varistor particles increased the dielectric permittivity, loss, and electrical conductivity of the epoxy composites into three different regimes (0–50 vol%, 50–70 vol%, 70–100 vol%), particularly under an electric bias field or at higher temperatures. For lower loading fractions below 50 vol%, the dielectric responses are dominated by the insulating epoxy matrix. When loading fractions are between 50 and 70 vol%, the dielectric and electric responses are mostly associated with the semiconducting interfaces of ZnO varistor particles and ZnO–epoxy. At above 70 vol%, the apparent increase in the dielectric loss and conductivity is primarily associated with the conducting ZnO core forming the interconnected channels of electric conduction. The foam-agent-assisted ZnO varistor particle framework appears to be a better way of fabricating composites of filler loading above 80 vol%. A physical model using an equivalent capacitor, diode, and resistor in the epoxy composites was proposed to explain the different property behaviors.     

A Collection of Molecular Fingerprints of Single Aerosol Particles in Air for Potential Identification and Detection Using Optical Trapping-Raman Spectroscopy

Characterization, identification, and detection of aerosol particles in their native atmospheric states remain a challenge. Recently, optical trapping-Raman spectroscopy (OT-RS) has been developed and demonstrated for characterization of single, airborne particles. Such particles in different chemical groups have been characterized by OT-RS in recent years and many more are being studied. In this work, we collected single-particle Raman spectra measured using the OT-RS technique and began construction of a library of OT-RS fingerprints that may be used as a reference for potential detection and identification of aerosol particles in the atmosphere. We collected OT-RS fingerprints of aerosol particles from eight different categories including carbons, bioaerosols (pollens, fungi, vitamins, spores), dusts, biological warfare agent surrogates, etc. Among the eight categories, spectral fingerprints of six groups of aerosol particles have been published previously and two other groups are new. We also discussed challenges, limitations, and advantages of using single-particle optical trapping-Raman spectroscopy for aerosol-particle characterization, identification, and detection.     

电子背散射衍射技术及其在微观力学行为研究中的应用

电子背散射衍射（electron backscatter diffraction, EBSD）技术不仅能表征材料微观组织,还能定性分析测试区域的弹性应变和塑性应变,目前该技术已被广泛用于晶体材料微结构的表征。考虑到服役过程中材料微结构及其应力状态可能会发生变化,因此,研究不同服役环境下晶体微观组织与应变场演化之间的内在联系对于研究材料的失效行为和机理有重要意义。本文介绍了EBSD技术的基本原理、常用制样方法及其主要功能,给出了基于EBSD技术在材料科学领域的应用实例,探讨了使用EBSD不同成像数据研究材料微结构及其微观力学行为的分析方法。

     

三元聚合物复合颗粒的制备与形态调控

分别考察了聚合过程中的各因素对三元聚合物复合颗粒大小与形态的影响,结果表明:在分散共聚中,复合颗粒的粒径主要由疏水性单体苯乙烯的聚合所决定;并可采用分步聚合的方法先制备目标粒径的种子微球,进而在种子分散聚合过程中实现对颗粒大小的有效控制,其范围在500nm到3μm之间;颗粒表面凸起的不同形态是由聚丙烯腈链的生长和堆积所决定,但受到反应介质性质与聚合温度等条件的影响。     

探索物质微观结构的历史回顾——纪念夸克提出50周年

1964年盖尔曼和兹威格分别提出“基本粒子”由夸克或艾斯组成。至今,这一领域仍是粒子物理研究的前沿领域。经过50年的发展,夸克(艾斯)理论取得诸多辉煌成就。文章简要地回顾了夸克的提出过程及随后实验和理论方面的进展。     

2013年诺贝尔物理学奖获得者——彼得·希格斯

彼得·希格斯(Peter Higgs)是英国著名的理论物理学家,因是希格斯机制的主要贡献人之一及以其名字命名的希格斯粒子而闻名于世。彼得·希格斯与弗朗索瓦·恩格勒(Francois Englert)共同获得了2013年诺贝尔物理学奖。文章简要介绍了彼得·希格斯的生平,希格斯机制的提出以及希格斯粒子命名的由来。此外,文章还简要回顾了希格斯粒子的发现过程。