Linear Group 13 E≡E Triple Bonds in E2Li62+

The triply bonded heavier main-group compounds have a textbook trans-bent geometry, in contrast to a familiar linear form found for the lightest analogues. Strikingly, the unexpected linear group 13 E≡E triple bonds were herein found in the D_4h-symmetry E₂Li₆²⁺ clusters, and they possess a large barrier (>18.0 kcal/mol) towards the dissociation of Li⁺. The perfectly surrounded Li₄ motifs and two linear coordinated Li atoms strongly suppress the increasing nonbonded electron density of heavier E atoms, making two degenerate π bonds and one multi-center σ bond in linear heavier main-group triple bonds. The surrounding Li₆ motifs not only creates an effective electronic structure to form a linear E≡E triple bond, but the resulting electrostatic interactions account for the highly stable global E₂Li₆²⁺ clusters.     

Heavy Metals in Acrylic Color Paints Intended for the School Children Use: A Potential Threat to the Children of Early Age

Heavy metals are the harmful elements, regarded as carcinogens. Nevertheless, owing to their physical and chemical properties, they are still used in the production of several commercial products. Utilization of such products increases the chance for the exposure of heavy metals, some of them are categorized as probable human carcinogens (Group 1) by the International Agency for Research on Cancer. Exposure of heavy metals to school children at early age can result severe life time health issues and high chance of emerging cancer. Thus, we have performed study relating to the presence of heavy metals in acrylic color paints commonly used by the school children. Acrylic paints of different colors were assayed for seven potential heavy metals manganese (Mn), cobalt (Co), nickel (Ni), zinc (Zn), arsenic (As), cadmium (Cd) and lead (Pb) using microwave digestion and iCAPQ inductively coupled plasma mass spectrometry (ICP-MS) system. The optimized method including paints digestion reagents nitric acid (HNO₃, 65%, 5 mL) and hydrofluoric acid (HF, 40%, 2 mL) have offered excellent method performance with recovery values ranged between 99.33% and 105.67%. The elements were identified in all of the analyzed samples with concentrations ranged from 0.05 to 372.59 µg/g. Cd constitutes the lower percentage (0.05%), whereas Zn constitutes high ratio contribution which was tremendously high (68.33%). Besides, the paints contamination was also color specific, with considerably total heavy metal concentrations found in brunt umber (526.57 µg/g) while scarlet color (12.62 µg/g) contained lower amounts. The outcomes of our investigation highlight the necessity for guidelines addressing the heavy metals in acrylic color paints intended for the school children usage.     

Removal of Cd(II), Cu(II), and Pb(II) by adsorption onto natural clay: a kinetic and thermodynamic study

In this work, we study the elimination of three bivalent metal ions (Cd²⁺, Cu²⁺, and Pb²⁺) by adsorption onto natural illitic clay (AM) collected from Marrakech region in Morocco. The characterization of the adsorbent was carried out by X-ray fluorescence, Fourier transform infrared spectroscopy and X-ray diffraction. The influence of physicochemical parameters on the clay adsorption capacity for ions Cd²⁺, Cu²⁺, and Pb²⁺, namely the adsorbent dose, the contact time, the initial pH imposed on the aqueous solution, the initial concentration of the metal solution and the temperature, was studied. The adsorption process is evaluated by different kinetic models such as the pseudo-first-order, pseudo-second-order, and Elovich. The adsorption mechanism was determined by the use of adsorption isotherms such as Langmuir, Freundlich, and Temkin models. Experiments have shown that heavy metals adsorption kinetics onto clay follows the same order, the pseudo-second order. The isotherms of adsorption of metal cations by AM clay are satisfactorily described by the Langmuir model and the maximum adsorption capacities obtained from the natural clay, using the Langmuir isotherm model equation, are 5.25, 13.41, and 15.90 mg/g, respectively for Cd(II), Cu(II), and Pb(II) ions. Adsorption of heavy metals on clay is a spontaneous and endothermic process characterized by a disorder of the medium. The values of ΔH are greater than 40 kJ/mol, which means that the interactions between clay and heavy metals are chemical in nature.     

Adsorptive Removal of Cd,Cu, Ni and Mn from Environmental Samples Using Fe3O4-Zro2@APS Nanocomposite: Kinetic and Equilibrium Isotherm Studies

In this study, Fe₃O₄-ZrO₂ functionalized with 3-aminopropyltriethoxysilane (Fe₃O₄-ZrO₂@APS) nanocomposite was investigated as a nanoadsorbent for the removal of Cd(II), Cu(II), Mn (II) and Ni(II) ions from aqueous solution and real samples in batch mode systems. The prepared magnetic nanomaterials were characterized using X-ray powder diffraction (XRD), scanning electron microscopy/energy dispersion x-ray (SEM/EDX) Fourier transform infrared spectroscopy (FTIR) and transmission electron microscopy (TEM). Factors (such as adsorbent dose and sample pH) affecting the adsorption behavior of the removal process were studied using the response surface methodology. Under optimized condition, equilibrium data obtained were fitted into the Langmuir and Freundlich isotherms and the data fitted well with Langmuir isotherms. Langmuir adsorption capacities (mg/g) were found to be 113, 111, 128, and 123 mg/g for Cd, Cu, Ni and Mn, respectively. In addition, the adsorption kinetics was analyzed using five kinetic models, pseudo-first order, pseudo-second order, intraparticle diffusion and Boyd models. The adsorbent was successfully applied for removal of Cd(II), Cu(II), Mn (II) and Ni(II) ions in wastewater samples.     

Facial Synthesis of Adsorbent from Hemicelluloses for Cr(VI) Adsorption

It is challenging work to develop a low-cost, efficient, and environmentally friendly Cr(VI) adsorbent for waste water treatment. In this paper, we used hemicelluloses from chemical fiber factory waste as the raw material, and prepared two kinds of carbon materials by the green hydrothermal method as adsorbent for Cr(VI). The results showed that hemicelluloses hydrothermally treated with citric acid (HTC) presented spherical shapes, and hemicelluloses hydrothermally treated with ammonia solution (HTC-NH₂) provided spongy structures. The adsorption capacity of the samples can be obtained by the Langmuir model, and the adsorption kinetics could be described by the pseudo-second-order model at pH 1.0. The maximum adsorption capacity of HTC-NH₂ in the Langmuir model is 74.60 mg/g, much higher than that of HTC (61.25 mg/g). The green hydrothermal treatment of biomass with ammonia solution will provide a simple and feasible way to prepare adsorbent for Cr(VI) in waste water treatment.     

反对称分子动力学模型中的冻结概念（英文）

给出了反对称分子动力学模型(AMD)计算的50 Me V/nucleon112Sn+112Sn反应的分析结果。该研究是反对称分子动力学模型中统计冻结概念的部分研究结果。利用自洽法结合修正的Fisher模型,提取了发射源的温度和密度分别为T=(6.1±0.2)Me V,ρ/ρ0=0.69±0.03。通过与AMD模型计算的系统在时间演化过程中的最大密度比较,得出碎片发射源的密度远小于系统的最大密度。利用自洽法提取的温度和密度与35 Me V/nucleon的40Ca+40Ca反应系统及40 Me V/nucleon的64Zn+112Sn反应系统所提取的温度和密度非常接近。该结果表明反对称分子动力学模型中,系统在中等质量碎片形成时刻处于统计冻结体积。     

Experimental and four‐component relativistic DFT studies of tungsten carbonyl complexes

We present a theoretical and experimental study of the structure and nuclear magnetic resonance (NMR) parameters of the pentacarbonyltungsten complexes of η¹‐2‐(trimethylstannyl)‐4,5‐dimethylphosphinine, η²‐norbornene, and imidazolidine‐2‐thione. The three complexes have a pseudo‐octahedral molecular structure with the six ligands bonded to the tungsten atom. The η¹‐2‐(trimethylstannyl)‐4,5‐dimethylphosphinine‐pentacarbonyl tungsten complex was synthesized for the first time. For all compounds, we present four‐component relativistic calculations of the NMR parameters at the Dirac–Kohn–Sham density functional level of theory using hybrid functionals. These large‐scale relativistic calculations of NMR chemical shifts and spin–spin coupling constants were compared with available experimental data, either taken from the literature or measured in this work. The inclusion of solvent effects modeled using a conductor‐like screening model was found to improve agreement between the calculated and experimental NMR parameters, and our best estimates for the NMR parameters are generally in good agreement with available experimental results. The present work demonstrates that four‐component relativistic theory has reached a level of maturity that makes it a convenient and accurate tool for modeling and understanding chemical shifts and indirect spin–spin coupling constants of organometallic compounds containing heavy elements, for which conventional non‐relativistic theory breaks down. Copyright © 2015 John Wiley & Sons, Ltd.     

Tb doping induced enhancement of anomalous Hall effect in NiFe films

Tbx(Ni0.8Fe0.2)1-x films with x≤0.14 are fabricated and the anomalous Hall effect is studied.The intrinsic anomalous Hall conductivity and the extrinsic one from the impurity and phonon induced scattering both increase with increasing x.The enhancement of the intrinsic anomalous Hall conductivity is ascribed to both the weak spin–orbit coupling enhancement and the Fermi level shift.The enhancement of the extrinsic term comes from the changes of both Fermi level and impurity distribution.In contrast,the in-plane and the out-of-plane uniaxial anisotropies in the Tb Ni Fe films change little with x.The enhancement of the Hall angle by Tb doping is helpful for practical applications of the Hall devices.     

核酸适配体在重金属检测中的应用研究

随着工业化生产的快速发展,由重金属离子带来的环境污染也越来越引起了人们的高度重视.科研人员通过不同的检测方法对重金属离子进行检测.由于核酸适配体对重金属离子的选择性较高,使得其在重金属检测中的应用越来越广.