The extended Hulburt–Hirschfelder‐long‐range oscillator model for direct‐potential‐fit analysis

In the present work, an extended Hulburt–Hirschfelder oscillator model is proposed as a means of simplifying potential energy functions for direct‐potential‐fit analyses. The new potential energy function is joined smoothly to the long‐range inverse‐power dispersion energy expression. The new model is employed in direct‐potential‐fits using spectroscopic line positions that involve the ground electronic states of the principal isotopologues of hydrogen iodide and carbon monoxide, and the ground and first singlet‐sigma excited states of hydrogen fluoride and hydrogen chloride. The present methodology is found to lead to compact, flexible, and robust representations for the potential energy that compare favorably with the results of past work where more complicated models were employed.     

Electrochemical Detection of Hemoglobin: A Review

Hemoglobin (Hb) is a tetrameric hemoprotein that is located in red blood cells (RBCs) and is responsible for O₂ transport in the circulatory system. Conventionally, Hb assay is a specific and sensitive indicator for the diagnosis of anemia and other related diseases. To date, various methods have been used for the analysis of Hb, and of these, electrochemical method is the simplest and reliable technique. Therefore, several approaches have been reported for the quantification of Hb, including the direct electron transfer (DET) with or without a mediator onto the electrode surface, molecular imprinted polymer (MIPs), and immunoreaction. To realize the direct electrochemistry of Hb, the modification of the electrode surface either with a mediator or catalyst to promote the redox process, which can be applied for the sensitive and selective detection of Hb. This review contains a comprehensive introduction to electrochemical Hb detection methods using modified electrode surfaces. Finally, the review gives a brief insight into the electrochemical sensing platform developed for the analysis of other type of globins such as, myoglobin and glycated hemoglobin. The objectives of this review are to summarize various electrochemical detection methods for Hb and to facilitate future development of new sensing platforms for the medical and healthcare applications.     

Advanced Polymer Designs for Direct-Ink-Write 3D Printing

The rapid development of additive manufacturing techniques, also known as three-dimensional (3D) printing, is driving innovations in polymer chemistry, materials science, and engineering. Among current 3D printing techniques, direct ink writing (DIW) employs viscoelastic materials as inks, which are capable of constructing sophisticated 3D architectures at ambient conditions. In this perspective, polymer designs that meet the rheological requirements for direct ink writing are outlined and successful examples are summarized, which include the development of polymer micelles, co-assembled hydrogels, supramolecularly cross-linked systems, polymer liquids with microcrystalline domains, and hydrogels with dynamic covalent cross-links. Furthermore, advanced polymer designs that reinforce the mechanical properties of these 3D printing materials, as well as the integration of functional moieties to these materials are discussed to inspire new polymer designs for direct ink writing and broadly 3D printing.     

Two-Step Structure Phase Transition,Dielectric Anomalies,and Thermochromic Luminescence Behavior in a Direct Band Gap 2D Corrugated Layer Lead Chloride Hybrid of [(CH3)4N]4Pb3Cl10

A direct band gap 2D corrugated layer lead chloride hybrid, [(CH₃)₄N]₄Pb₃Cl₁₀ ( 1 ), shows analogous topology to the {Mg₃F₁₀⁴⁻}_∞ layer in Cs₄Mg₃F₁₀, and with the (CH₃)₄N⁺ cations locating in the inorganic layer voids and between the interlayers. Two reversible structural phase transitions occur in 1 at 225/210 K and 328/325 K upon heating/cooling, respectively. On going from the low- to intermediate-temperature phase, the space group changes from P2₁/c to Cmca, and the crystallographic axis perpendicular to the layers is doubled with the order–disorder transformation of (CH₃)₄N ⁺ cations between the interlayers. The intermediate- and high-temperature phases are isomorphic with similar cell parameters and packing structure; their main difference concerns the disorder degree of the (CH₃)₄N ⁺ cations between the interlayers. The two-step structural phase transitions lead to dielectric anomalies around the corresponding T_c. Interestingly, 1 shows multiband emission, originating from the recombination of exciton and emission of defects. Moreover, 1 exhibits divergent thermochromic luminescent features around the T_c on the intermediate to low temperature transition.     

Resolution estimates for simple one-dimensional flames

The accurate resolution of flame structure is critically important to the direct numerical simulation of reacting flows. While grid-resolution estimates are readily available for cold flows, premixed flames appear to have received relatively little attention. In this paper, a premixed flame characterised by single-step chemistry at moderate-to-high Zel'dovitch numbers (β) is analysed, and its structure is used to provide estimates for sufficient grid resolution. It is found that the critical region of the flame exhibits a weak inverse Zel'dovitch number dependence, and that heuristic methods of resolution estimation based on flame thickness grow relatively less meaningful as β → ∞. Resolution estimates for second- and fourth-order finite-difference schemes are provided.     

Issue Information

Three‐dimensional direct numerical simulation results of flow past a circular cylinder are influenced by numerical aspects, for example the spanwise domain length and the lateral boundary condition adopted for the simulation. It is found that inappropriate numerical set‐up, which restricts the development of intrinsic wake structure, leads to an over‐prediction of the onset point of the secondary wake instability (Re_cr). A best practice of the numerical set‐up is presented for the accurate prediction of Re_cr by direct numerical simulation while minimizing the computational cost. The cylinder span length should be chosen on the basis of the intrinsic wavelength of the wake structure to be simulated, whereas a long span length is not necessary. For the wake transitions above Re_cr, because the wake structures no longer follow particular wavelengths but become disordered and chaotic, a span length of more than 10 cylinder diameters (approximately three times the intrinsic wavelength) is recommended for the simulations to obtain wake structures and hydrodynamic forces that are not strongly restricted by the numerical set‐up. The performances of the periodic and symmetry lateral boundary conditions are compared and discussed. The symmetry boundary condition is recommended for predicting Re_cr, while the periodic boundary condition is recommended for simulating the wake structures above Re_cr. The general conclusions drawn through a circular cylinder are expected to be applicable to other bluff body configurations. Copyright © 2017 John Wiley & Sons, Ltd.     

Two‐Step direct arylation for synthesis of naphthalenediimide‐based conjugated polymer

A naphthalenediimide (NDI)‐based conjugated polymer was synthesized by a two‐step direct C‐H arylation sequence. In the first step, two ethylenedioxythiophene units were coupled to NDI by direct arylation. In the second step, the direct arylation polycondensation of the monomer, formed in the first step, with 2,7‐dibromo‐9,9‐dioctylfluorene afforded the corresponding NDI‐based conjugated polymer ( PEDOTNDIF ) with molecular weight of 21,500 in 91% yield. The optical and electrochemical properties of the polymer were evaluated. The polymer showed ambipolar behavior in organic field‐effect transistors (OFETs). The electron mobility of PEDOTNDIF was estimated to be 2.3 × 10^?6 cm² V^?1 s^?1 using an OFET device with source‐drain (S‐D) Au electrodes. A modified OFET device with S‐D MgAg electrodes increased the electron mobility for PEDOTNDIF to 1.0 × 10^?5 cm² V^?1 s^?1 due to the more suitable work function of these electrodes, which reduced the injection barrier to the semiconducting polymer. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52, 1401–1407     

生产率差异与企业对外直接投资进入模式选择

基于企业异质性视角,借鉴演化博弈理论探究企业通过OFDI“走出去”时的跨国并购方和标的方在全要素生产率上的差异对企业OFDI进入策略选择的影响机制。利用Hotelling模型构造资本密集型企业与劳动密集型企业OFDI进入策略选择博弈模型,讨论两类企业OFDI进入方式决策在并购双方生产率差异变化之下的变迁机理。研究发现:当并购方和被并购方生产率差异较小时,市场达到两类企业都倾向于跨国并购策略的演化稳定状态;当并购双方生产率差异较大时,企业的生产要素密集度及其结构对其OFDI进入模式决策具有重要的作用,知识或技术密集度较高的资本密集型企业与综合实力强势的部分劳动密集型企业采取跨国并购战略,而另一部分劳动密集型企业选择绿地新建方式进入国际市场。即企业OFDI进入策略选择因其所属的行业生产要素密集度及其结构不同而具有差异性。研究结论在一定程度上弥补了现有研究的不足,为以后的研究工作提供一定的理论参考。     

食品药品检验机构仪器设备计量信息的标准化管理

建立食品药品检验机构仪器设备计量的信息化规范管理方法。总结了传统人工计量管理的弊端,提出计量信息化管理的流程,将计量信息化管理分为计量计划申报、计量应急申报、计量信息登记、计量结果确认4个步骤,详细介绍了4个步骤中信息管理的主要内容及注意事项。建立食品药品检验机构仪器设备计量信息化管理的标准化规程,可以为仪器设备计量信息的动态监管提供支持。