In situ liquid SIMS analysis of uranium oxide

Trace analysis of nuclear materials in solid particles collected in the environment or particles in liquid slurry generated in nuclear material manufacturing processes can pinpoint elemental, organic, and isotopic signatures of nuclear fuel cycle activities and processes. Such information can support nuclear safeguards programs by increasing our ability to detect undeclared nuclear materials, routine activities for safeguarding at declared facilities, and illicit activities. However, trace radioactive material analysis in liquids and slurries is challenging using bulk approaches. For example, one drawback of sensitive analysis such as inductively coupled plasma mass spectrometry (ICP-MS) is that sample is consumed or destroyed as a result of the technical approach. We developed a vacuum compatible microfluidic interface to enable surface analysis of liquids and solid–liquid interactions using time-of-flight secondary ion mass spectrometry (ToF-SIMS). In this work, we illustrate the initial results from the analysis of liquid uranium oxide standard solutions using in situ liquid SIMS. Because the liquid SIMS analysis is almost nondestructive, the same sample can then be analyzed by other analytical techniques or saved for future reference. Consequently, multimodal analysis is possible. Our results demonstrate that in situ liquid SIMS can be used as a new approach to analyze radioactive materials in liquid and slurry forms of relevance to diverse applications.     

Improving breakdown strength and energy storage efficiency of poly(vinylidene fluoride-co-chlorotrifluoroethylene) and polyurea blend films by double layer structure design

All-organic composites are widely used in energy storage application due to the high breakdown strength performance, but the improvement of energy storage was limited by the relatively low dielectric constant. Therefore, to satisfy the high demands of dielectric materials, energy storage properties of polymer composites should be further enhanced. In this article, poly(vinylidene fluoride-co-chlorotrifluoroethylene) (P(VDF-CTFE)) and polyurea (PUA), which are known as high dielectric ferroelectric material and linearly high energy storage efficiency material respectively, are composited through double layer (DL) casting method for the first time. The properties of DL structured composite film is contrasted with solution blending structure especially in energy storage efficiency, and the results demonstrate that DL structure design can make great use of advantages of two materials and also can avoid the influence of phase separation between P(VDF-CTFE) and PUA efficiently. Moreover, high breakdown strength (6180 kV/cm) and high energy storage efficiency (77%) of DL composites can be realized simultaneously by incorporating PUA as an insulating layer, and the mechanism is discussed in detail. This work provides an effective route to improve the energy storage properties of polymer dielectric materials and shows great application potential.     

Mechanical characterization of a new Kevlar/Flax/epoxy hybrid composite in a sandwich structure

Natural fibers are inexpensive, biodegradable, and have similar specific properties to some synthetic fibers. Hardly any previous investigations exist of a composite made of multiple layers of pure Kevlar fiber fabric and pure Flax fiber fabric in a “sandwich structure”, but it only measured impact properties. The composite was made of 12 Flax/epoxy layers at the core in 3 possible configurations (i.e. [0]_12F, [0/90]_6F, or [±45]_6F) that were sandwiched by 2 Kevlar/epoxy layers (i.e. plain weave) on each side. This study showed maximum change in the mechanical properties with respect to Flax/Epoxy for tension (+137.85% in E_T, and +171.22% in σ_UT), compression (+171.22% in E_c, and −10.6% in σ_UC), 3-point bending (−11.54% in E_B, and +2.19 in σ_UB), torsion (−5.31% in G, and 395.82% in τ), and water absorption (60.04%). This novel hybrid composite may be useful for research and industry applications.     

Experimental and molecular simulating study on promoting electrolyte-immersed mechanical properties of cellulose/lignin separator for lithium-ion battery

Lithium-ion batteries have been developing intensively and earn an unprecedented reputation, yet advanced performance and safety issue still require considerable investigation. Separator is vital to comprehensive properties of batteries, where the mechanical properties are key to breaking through of new-type separator. Unfortunately, electrolyte submersion has caused damage to strength of cellulose separator. Whereupon, in this work, cellulose separator is optimized by introducing lignin particles to promote electrolyte-immersed mechanical strength. Experiments are conducted concerning surface morphology, contact angle, porosity, electrolyte uptake, mechanical properties and electrochemical performance. Molecular simulation is implemented to explore the mechanism of tensile behavior of cellulose and lignin subjected to electrolyte solvents. Experimental results confirm positive effect of lignin addition in improving mechanical properties and simultaneously maintaining impressive electrochemical performance of the cellulose/lignin composites separators. Besides, lignin addition amount of 2.5% and 5% is recommended to achieve promising overall properties. Molecular simulation has successfully unveiled that weakening of cellulose separator submerged in electrolyte is resulted by the deformed cellulose amorphous region and the promoting effect of adding lignin is contributed from the new hydrogen bonds generated between cellulose and lignin molecules. Hopefully, this work provides novel insight on preparing remarkable separator and mechanism of materials behavior.     

Domain-based local pair natural orbital methods within the correlation consistent composite approach

Ab initio composite approaches have been utilized to model and predict main group thermochemistry within 1 kcal mol⁻¹, on average, from well-established reliable experiments, primarily for molecules with less than 30 atoms. For molecules of increasing size and complexity, such as biomolecular complexes, composite methodologies have been limited in their application. Therefore, the domain-based local pair natural orbital (DLPNO) methods have been implemented within the correlation consistent composite approach (ccCA) framework, namely DLPNO-ccCA, to reduce the computational cost (disk space, CPU (central processing unit) time, memory) and predict energetic properties such as enthalpies of formation, noncovalent interactions, and conformation energies for organic biomolecular complexes including one of the largest molecules examined via composite strategies, within 1 kcal mol⁻¹, after calibration with 119 molecules and a set of linear alkanes. © 2019 Wiley Periodicals, Inc.     

Synthesis and photocatalytic properties of sunlight-responsive BiOBr–CoWO4 heterostructured nanocomposites

Efficient sunlight-responsive BiOBr–CoWO₄ heterostructured nanocomposite photocatalysts were prepared via a chemical precipitation route at 100°C in 4 hours. The prepared BiOBr–CoWO₄ heterostructures were characterized for phase identification, chemical composition, surface morphology, optical properties and surface area using various techniques. The X-ray diffraction pattern of the BiOBr–CoWO₄ nanocomposite was composed of diffraction peaks equivalent to both the tetragonal phase of BiOBr and the monoclinic phase of CoWO₄ nanoparticles. X-ray photoelectron spectral study of the BiOBr–CoWO₄ nanocomposite revealed orbitals of both BiOBr and CoWO₄ compounds. Transmission electron microscopy images revealed that spherical particles of CoWO₄ (20–25 nm) were dispersed on the surface of BiOBr. UV–visible–near-infrared spectral study of the BiOBr–CoWO₄ nanocomposite showed good visible-light absorption. Among the manufactured materials, BiOBr–CoWO₄-2 nanocomposite showed better charge carrier separation efficiency, as demonstrated by photoluminescence and time-resolved fluorescence. To study the practical utility of the prepared materials, their photocatalytic capability was examined for the degradation of rhodamine B (RhB) aqueous solution under sunlight irradiation. The photodegradation results showed that BiOBr–CoWO₄-2 nanocomposite degraded 98.69% RhB solution and the degradation constant was 0.067 min⁻¹, which was 5.6 and 22.5 times larger than that of pure BiOBr and CoWO₄ nanoparticles, respectively, after 60 minutes of sunlight irradiation. The superior photoactivity was facilitated by electron–hole pair separation and transfer driven by the heterostructure interface between BiOBr particles and CoWO₄ nanoparticles. The removal of RhB was initiated by photogenerated h⁺, O₂^{• −} and ^•OH reactive species based on the scavenger effect.     

波形钢板-UHPC组合桥面板结构截面优化

对实腹式波形顶板-UHPC(超高性能混凝土)组合桥面板进行了改进, 采用空腹式结构建立波形钢板-UHPC组合桥面板有限元模型, 研究UHPC层厚度、波形钢板厚度、波形长度、下缘板宽度和波形高度等截面参数变化对组合桥面板受力特性的影响, 并确定其合理取值范围. 在此基础上, 通过理想点法对参数组合进行优化, 得到合理的参数匹配. 研究结果表明 相较于实腹式组合桥面板, 优化后的组合桥面板自重减小35%, 钢板弯折处应力减小16%; 相较于正交异性钢桥面板, 桥面板用钢量减小7%, 顶板与U肋连接位置应力减小47%.     

基于改进VIKOR方法的地震应急物资运输决策问题研究

地震灾害应急救援物资方案的合理选择对与减少人员伤亡,降低灾民的财产损失具有重要影响。本文针对属性权重未知情形下的地震应急物资运输方案决策问题,提出了一种Pythagorean模糊不确定语言与前景理论相结合的改进VIKOR决策方法,即PFUL-PT-VIKOR法。首先,采用Pythagorean模糊不确定语言用于描述和融合专家对地震应急物资运输方案在考虑多种属性影响下的感知信息;其次,利用主客观融合法对属性权重进行求解;然后,提出基于前景理论的改进VIKOR法并得出方案排序;最后,通过算例分析,对所提出方法的有效性和实践性给予验证。结果表明,PFUL-PT-VIKOR模型有助于增强决策专家对不确定突发情景信息感知的知识表示能力,解决属性赋权过于主观或过分依赖样本的困难,并突围了应急决策者隐性心理行为较难定量应用的思维定势,增强了模型的现实适用性,为地震应急物资是否合理运输提供决策支持。     

Experimental and theoretical investigations of the molecular structure,the spectroscopic properties and TD-DFT analysis of a new semiconductor hybrid based iron(III)

In this work, a new hybrid material (C₅H₆N₂Cl)₂[FeCl₄].Cl abbreviated (CAP)₂[FeCl₄].Cl was prepared using room temperature slow evaporation technique. The X-ray diffraction analysis revealed that the compound is crystallized in the centrosymmetric space group P2₁/c of the monoclinic system. The crystallographic network consists of an Fe(III) ion located on an inversion center and coordinated by four chlorine, isolated Cl^– and two (CAP)⁺ protonated cations linked by N–H...Cl and C–H...Cl hydrogen bonds to form a zero-dimensional network. Hirshfeld surface analysis was used to analyze intermolecular interactions present in the crystal structure. The vibrational properties were inspected by means of Infra-Red absorption and Raman diffusion spectroscopy techniques. In addition, theoretical calculations based on the DFT/B3LYP/LanL2DZ method and the time-dependent density functional theory (TD–DFT) were performed in order to gain more information and help in the examination of over-all properties of the title compound. Good and interesting experimental findings were presented and good consistency was found with the calculated results.     

一种考虑界面相物性影响的界面单元法

界面是由复杂的界面相简化而成的,界面破坏实际是界面相材料的破坏。数值计算为了方便,如经典模型和内聚力模型等,都把很薄的界面相作无厚度化处理。导致只能考虑界面的面力,而无法考虑界面相内的应力(平行于界面方向的应力)。使界面失效准则先天性地排除了界面相内部应力的影响,从界面相材料失效机理的角度来看这是不够严谨的。本文将界面相材料等效为一种弹性连续体,由界面本构关系推导得到了一种新的界面单元。该单元具有界面参数易确定、对界面相物性可以进行等效描述等优点。通过商用有限元软件ABAQUS和用户子程序UEL实现了数值分析,并与直接物理模型的数值模拟结果进行对比,证明了本方法的简便及准确性。通过对不同界面相厚度结构的进一步分析,探讨了本文方法的可行范围。