Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab Initio Molecular Dynamics Simulations

Raman and Raman Optical Activity (ROA) spectra of N-acetyl-L-cysteine (NALC), a flexible chiral molecule, were measured in water and in methanol to evaluate the solvent effects. Two different solvation approaches, that is, the DFT based “clusters-in-a-liquid” solvent model and the ab initio molecular dynamics (AIMD) simulations, were applied to simulate the Raman and ROA spectra. Systematic conformational searches were carried out using a recently developed conformational searching tool, CREST, with the inclusion of polarizable continuum model of water and of methanol. The CREST candidates of NALC and the NALC-solvent complexes were re-optimized and their Raman and ROA simulations were done at the B3LYP−D3BJ/def2-TZVP and the B3LYP-aug-cc-pVDZ//cc-pVTZ levels. Also, AIMD simulations, which includes some anharmonic effects and all intermolecular interactions in solution, were performed. By empirically weighting the computed Raman and ROA spectra of each conformer, good agreements with the experimental data were achieved with both approaches, while AIMD offered some improvements in the carbonyl and in the low wavenumber regions over the static DFT approach. The pros and cons of these two different approaches for accounting the solvent effects on Raman and ROA of this flexible chiral system will also be discussed.     

Insulating Polymers as Additives to Bulk-Heterojunction Organic Solar Cells: The Effect of Miscibility

Adding insulating polymers to conjugated polymers is an efficient strategy to tailor their mechanical properties for flexible organic electronics. In this work, we selected two insulating polymers as additives for high-performance photoactive layers and investigated the mechanical and photovoltaic properties in organic solar cells (OSCs). The insulating polymers were found to reduce the electron mobilities in the photoactive layers, and hence the power conversion efficiencies were significantly decreased. More importantly, we found that the insulating polymers exhibited negative effect on the mechanical properties of the photoactive layers, with reduced Young's modulus and low crack onset strains. Further studies revealed that the insulating polymers had poor miscibility with the photoactive layers, providing large domains and more cavities in blend thin films, which act as negative effect for the tensile test. The studies indicate that rational selection of insulating polymers, especially enhancing the non-covalent interaction with the photoactive layers, will be critically important for the stretchable OSCs.     

Fiber‐Based Flexible All‐Solid‐State Asymmetric Supercapacitors for Integrated Photodetecting System

Integrated nanodevices with the capability of storing energy are widely applicable and have thus been studied extensively. To meet the demand for flexible integrated devices, all‐solid‐state asymmetric supercapacitors that simultaneously realize energy storage and optoelectronic detection were fabricated by growing Co₃O₄ nanowires on nickel fibers, thus giving the positive electrode, and employing graphene as both the negative electrode and light‐sensitive material. The as‐assembled integrated systems were characterized by an improved energy storage, enhanced power density (at least by 1860 % enhanced) by improving the potential window from 0–0.6 V to 0—1.5 V, excellent photoresponse to white light, and superior flexibility of both the fiber‐based asymmetric supercapacitor and the photodetector. Such flexible integrated devices might be used in smart and self‐powered sensory, wearable, and portable electronics.     

Cyclodextrin‐Templated Porphyrin Nanorings

α‐ and β‐Cyclodextrins have been used as scaffolds for the synthesis of six‐ and seven‐legged templates by functionalizing every primary CH₂OH with a 4‐pyridyl moiety. Although these templates are flexible, they are very effective for directing the synthesis of macrocyclic porphyrin oligomers consisting of six or seven porphyrin units. The transfer of chirality from the cyclodextrin templates to their nanoring hosts is evident from NMR and circular dichroism spectroscopy. Surprisingly, the mean effective molarity for binding the flexible α‐cyclodextrin‐based template within the six‐porphyrin nanoring (74 M ) is almost as high as for the previously studied rigid hexadentate template (180 M ). The discovery that flexible templates are effective in this system, and the availability of a template with a prime number of binding sites, open up many possibilities for the template‐directed synthesis of larger macrocycles.     

Mathematical models for job-shop scheduling problems with routing and process plan flexibility

As a result of rapid developments in production technologies in recent years, flexible job-shop scheduling problems have become increasingly significant. This paper deals with two NP-hard optimization problems: flexible job-shop scheduling problems (FJSPs) that encompass routing and sequencing sub-problems, and the FJSPs with process plan flexibility (FJSP-PPFs) that additionally include the process plan selection sub-problem. The study is carried out in two steps. In the first step, a mixed-integer linear programming model (MILP-1) is developed for FJSPs and compared to an alternative model in the literature (Model F) in terms of computational efficiency. In the second step, one other mixed-integer linear programming model, a modification of MILP-1, for the FJSP-PPFs is presented along with its computational results on hypothetically generated test problems.     

Uncertainty and stepwise investment

We analyze the optimal investment strategy of a firm that can complete a project either in one stage at a single freely chosen time point or in incremental steps at distinct time points. The presence of economies of scale gives rise to the following trade-off: lumpy investment has a lower total cost, but stepwise investment gives more flexibility by letting the firm choose the timing individually for each stage. Our main question is how uncertainty in market development affects this trade-off. The answer is unambiguous and in contrast with a conventional real-options intuition: higher uncertainty makes the single-stage investment more attractive relative to the more flexible stepwise investment strategy.     

Stress State of Multilayer Structural Elements Subjected to Static Loading and Optimization of Laminated Beams and Bars

The results of FEM investigation of the triaxial stress state in multilayer structural elements subjected to axial and bending loads are presented. The distribution regularities of the stiffness and stresses or strains depending on the geometric and mechanical characteristics of layers and their position in the cross section of beams and bars are examined. The optimization of these elements is carried out using the dependences of the Bareisis—Paulauskas method and the Optim-98 computer program created by the present authors. As the optimization criteria, the strength, stiffness, mass, and cost of the structural elements are considered.     

猝发双脉冲直线感应加速器组元研究

在原单脉冲直线感应加速器（LIA）组元的基础上，利用电缆延时和电缆反射两种方式获得了间隔500～1 000 ns的猝发双脉冲输出。在感应加速腔上进行了双脉冲实验，获得了幅度大于200 kV、前沿小于35 ns、平顶大于60 ns的双脉冲加速电压波形。两种方式中第一个脉冲的前沿和幅度都达到了原单脉冲组元的水平，表明加速腔负载的变化对波形没有明显影响，但由于电缆对波形的损耗，第二个脉冲的幅度和前沿比第一个脉冲略差。可以利用水介质传输线来代替长电缆，减小传输线的长度及其对波形的损耗。两个脉冲间的幅度差异可以通过改变长电缆的阻抗来调节。实验表明，通过这两种猝发双脉冲的产生方式并结合加速腔磁芯的改进，可简单高效地完成原单脉冲LIA的双脉冲改造。     

均匀棒纯纵向运动方程初边值问题的有限体积法

提出了均匀棒纯纵向运动方程初边值问题的有限体积格式,给出了有限体积解的误差分析,得到了有限体积解的最优阶L2和H1误差估计及超收敛H1误差估计,提供了一个数值算例.