EXAFS and DFT studies of microscopic structure with different density upon Zn(II) adsorption on anatase TiO2

Microscopic structures of Zn(II) adsorbed on anatase TiO₂ surface with different densities were studied using extended X-ray absorption fine structure (EXAFS) spectroscopy and density functional theory (DFT) calculation. Quantitative analysis of the EXAFS spectra showed that microscopic structures of Zn(II) were fourfold coordinated complexes, and different microscopic structures were present of the solid surface. Three modes of corner–corner/sharing-corner/sharing-edge adsorptions on anatase (101) face cluster were calculated by the DFT method. The results from DFT method were consistent with the EXAFS fittings. The optimized Zn–O average distance of the Zn–O tetrahedron was determined as about 2.00 Å. The Zn–Ti distance was 3.69 Å for the corner–corner adsorption, 3.35 Å for the sharing-corner adsorption, and 3.02 Å for the sharing-edge adsorption. According to the adsorption energies calculated by the DFT method, the microscopic structure of corner–corner adsorption was less stable than those of the other adsorption modes. With the increasing adsorption density, the corner–corner adsorption mode would be enhanced more intensively than the other adsorption modes.     

Additive hazards regression with random effects for clustered failure times

Additive hazards model with random effects is proposed for modelling the correlated failure time data when focus is on comparing the failure times within clusters and on estimating the correlation between failure times from the same cluster, as well as the marginal regression parameters. Our model features that, when marginalized over the random effect variable, it still enjoys the structure of the additive hazards model. We develop the estimating equations for inferring the regression parameters. The proposed estimators are shown to be consistent and asymptotically normal under appropriate regularity conditions. Furthermore, the estimator of the baseline hazards function is proposed and its asymptotic properties are also established. We propose a class of diagnostic methods to assess the overall fitting adequacy of the additive hazards model with random effects. We conduct simulation studies to evaluate the finite sample behaviors of the proposed estimators in various scenarios. Analysis of the Diabetic Retinopathy Study is provided as an illustration for the proposed method.     

Homoclinic orbits for first order Hamiltonian systems with some twist conditions

In this paper, we study the nonperiodic first-order Hamiltonian system ù = J L(t)u +J H(t, u), where H ∈ C1(R × R2n). With some assumptions on L, the corresponding Hamiltonian operator has only discrete spectrum. By using the index theory for self-adjoint operator equation,we establish the existence of multiple homoclinic orbits for the asymptotically quadratic nonlinearty satisfying some twist conditions between infinity and origin.     

Upgrading Solid Digestate from Anaerobic Digestion of Agricultural Waste as Performance Enhancer for Starch-Based Mulching Biofilm

Developing a green and sustainable method to upgrade biogas wastes into high value-added products is attracting more and more public attention. The application of solid residues as a performance enhancer in the manufacture of biofilms is a prospective way to replace conventional plastic based on fossil fuel. In this work, solid digestates from the anaerobic digestion of agricultural wastes, such as straw, cattle and chicken manures, were pretreated by an ultrasonic thermo-alkaline treatment to remove the nonfunctional compositions and then incorporated in plasticized starch paste to prepare mulching biofilms by the solution casting method. The results indicated that solid digestate particles dispersed homogenously in the starch matrix and gradually aggregated under the action of a hydrogen bond, leading to a transformation of the composites to a high crystalline structure. Consequently, the composite biofilm showed a higher tensile strength, elastic modulus, glass transition temperature and degradation temperature compared to the pure starch-based film. The light, water and GHG (greenhouse gas) barrier properties of the biofilm were also reinforced by the addition of solid digestates, performing well in sustaining the soil quality and minimizing N₂O or CH₄ emissions. As such, recycling solid digestates into a biodegradable plastic substitute not only creates a new business opportunity by producing high-performance biofilms but also reduces the environmental risk caused by biogas waste and plastics pollution.     

Rapid determination of radon progeny concentration based on artificial neural networks

Journal of Radioanalytical and Nuclear Chemistry - The rapid measurement of radon progeny concentration is of great significance for improving the efficiency of radon exposure dose evaluation in a...     

定轴转动中打击中心位置分析

刚体定轴转动的打击中心是一个很重要的力学概念,但在很多《大学物理》教材中都没有介绍.本文以一根质量均匀分布的细杆绕端点作定轴转动为例,首先从动力学的角度,分析刚体的受力和力矩,根据动力学方程,分别计算出打击中心位置;然后从运动学角度出发,以转轴O点的切向速度和切向加速度等于零为条件,再分别寻找打击中心的位置.计算结果表明:上述4种方法得出的刚体打击中心位置是相同的.最后简介刚体打击中心在体育运动、日常生活中一些应用.     

基于Matlab的势垒贯穿透射系数研究

粒子在经过一个势垒时,无论粒子能量和势垒高度存在怎样的关系,理论上都有一定的透射.本文用Matlab软件探讨了粒子对于宽度为n*a的势垒和n重宽度为a的势垒进行贯穿时的透射系数.研究结果说明:在E/U1情况下,宽度为na的势垒的贯穿透射系数较n重宽度为a的势垒的贯穿系数大;当E/U1时,情况则相反.     

Three-dimensional Octameric Assembly of Icosahedral M13 Units in [Au8Ag57(Dppp)4(C6H11S)32Cl2]Cl and its [Au8Ag55(Dppp)4(C6H11S)34][BPh4]2 Derivative

The high-dimensional (that is, three-dimensional (3D)) assembly of nanomaterials is an effective means of improving their properties; however, achieving this assembly at the atomic level remains challenging. Herein, we obtained a novel nanocluster, [Au₈Ag₅₇(Dppp)₄(C₆H₁₁S)₃₂C_l2]Cl (Dppp=1,3-bis(diphenylphosphino)propane) showing a 3D octameric assembly mode involving the kernel penetration of eight complete icosahedral Au@Ag₁₀Au₂ units for the first time. The atomically precise structure was determined by single-crystal X-ray diffraction, and further confirmed by thermogravimetric analysis, X-ray photoelectron spectroscopy, and electrospray ionization mass spectrometry measurements. Furthermore, ligand-induced transformation prompted the conversion of [Au₈Ag₅₇(Dppp)₄(C₆H₁₁S)₃₂Cl₂]Cl, with complete octameric fusion into [Au₈Ag₅₅(Dppp)₄(C₆H₁₁S)₃₄][BPh₄]₂, with incomplete octameric fusion. These observations will hopefully facilitate further research on the assembly of M₁₃ nanobuilding blocks.     

添加CaSO4·2H2O为晶种制备磷石膏半水硫酸钙晶须

以固体废弃物磷石膏为原料,在传统常压醇水热法的基础上添加CaSO₄·2H₂O为晶种制备半水硫酸钙晶须。采用单因素试验法探究了晶种含量、丙三醇含量和磷石膏质量分数对晶须结构和形貌的影响,确定晶须的最佳制备工艺条件。采用SEM和XRD对样品进行表征分析,实验结果表明:添加CaSO₄·2H₂O晶种制备晶须的长径比(49.29)比只添加丙三醇的样品的长径比(30.99)提高了近60%;当丙三醇与水的体积比(V)为1、晶种含量为1%、磷石膏质量分数为5%时制备的晶须的平均直径为0.65 μm,长径比达到了62.15,晶须的尺寸均匀。这说明添加1%CaSO₄·2H₂O晶种、V为1的丙三醇和质量分数为5%的磷石膏在常压下能制备出高长径比和尺寸均匀的半水硫酸钙晶须。