Exploring the electro‐optical properties of conjugated polymers based on oligo‐selenophene and oligo(3,4‐ethylenedioxyselenophene)

For seeking high‐efficiency narrow‐band‐gap donor materials to enhance short‐circuit current density for organic solar cells, a series of oligo‐selenophene (OS) and oligo(3,4‐ethylenedioxyselenophene) (OEDOS) with various chain lengths were designed and characterized using density functional theory (DFT) and time‐dependent DFT calculations. Based on the results, it can be seen that with increasing chain length of the oligomers in both syn‐ and anti‐adding manners, the bond length alternation is decreased which indicates that the π‐electron delocalization is increased. Also, when the chain length is increased the electronic energy gap and the optical energy gap are decreased. It can be concluded that the syn‐(OS)_n=10,14,15, anti‐(OS)_n=14 and anti‐(OEDOS)_n=7–12 oligomers can act as low‐band‐gap polymers. Therefore they can absorb more sunlight based on maximum wavelength (higher than 620 nm). Furthermore, a red shift in the simulated absorption spectra of (OS)_n and (OEDOS)_n donors is observed. It is found that (OS)_n=14,15 with syn configuration of the extended oligomers is the most suitable donor for the design of high‐performance organic solar cells possessing a narrow electronic band gap, high exciton lifetime and broad and intense absorption spectra that cover the solar spectrum leading to complete light‐harvesting efficiency.     

Two-dimensional model of elastically coupled molecular motors

A flashing ratchet model of a two-headed molecular motor in a two-dimensional potential is proposed to simulate the hand-over-hand motion of kinesins.Extensive Langevin simulations of the model are performed.We discuss the dependences of motion and efficiency on the model parameters,including the external force and the temperature.A good qualitative agreement with the expected behavior is observed.     

A maximum-efficiency-first multi-path route selection strategy for optical burst switching networks

In this paper, the impact of a path selection on other existing paths in optical burst switching (OBS) networks is studied by analyzing the contention among different traffic streams and the interaction between the route selection and traffic load balance. The results show that there exists a mutual reinforcement interaction among the traffic load of a path, the path burst loss ratio and the contention ability of the path when burst loss ratio based multi-path selection strategies are adopted, which may increase the unbalance of traffic and lead to severe congestion further. A maximum-efficiency-first multi-path selection strategy, which considers the performance of the burst flows and the impact of a path selection on existing OBS paths at the same time by a combined metric of route efficiency, is proposed to maximize the utility of the burst flows and minimize the increment of lost throughput on the path. The performance of the proposed multi-path selection strategy is evaluated through simulation. The results show that the presented strategy obviously outperforms the least burst loss ratio strategy and shortest path first strategy in terms of the burst loss ratio in the practical unbalanced background traffic, especially when the network is heavily loaded.     

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.     

Atomic-Scale Dispersed Fe-Based Catalysts Confined on Nitrogen-Doped Graphene for Li-S Batteries: Polysulfides with Enhanced Conversion Efficiency

Lithium-sulfur batteries have been considered as potential electrochemical energy-storage devices owing to their satisfactory theoretical energy density. Nonetheless, the inferior conversion efficiency of polysulfides in essence leads to fast capacity decay during the discharge/charge cycle. In this work, it is successfully demonstrated that the conversion efficiency of lithium polysulfides is remarkably enhanced by employing a well-distributed atomic-scale Fe-based catalyst immobilized on nitrogen-doped graphene (Fe@NG) as a coating of separator in lithium-sulfur batteries. The quantitative electrocatalytic efficiency of the conversion of lithium polysulfides is determined through cyclic voltammetry. It is also proven that the Fe-N_X configuration with highly catalytic activity is quite beneficial for the conversion of lithium polysulfides. In addition, the adsorption and permeation experiments distinctly indicate that the strong anchoring effect, originated from the charge redistribution of N doping into the graphene matrix, inhibits the movement of lithium polysulfides. Thanks to these advantages, if the as-prepared Fe@NG catalyst is combined with polypropylene and applied as a separator (Fe@NG/PP) in Li-S batteries, a high initial capacity (1616 mA h g⁻¹ at 0.1 C), excellent capacity retention (93 % at 0.2 C, 70 % at 2 C), and superb rate performance (820 mA h g⁻¹ at 2 C) are achieved.     

2,3-Disubstituted Fluorene Scaffold for Efficient Green Phosphorescent Organic Light-Emitting Diodes

Fluorene is a classic three-membered polycyclic aromatic hydrocarbon, and it has been widely used in optoelectronic devices. Here we explore a simple and efficient strategy for the derivatization at the 2- and 3- positions in fluorene unit. By introducing different types of substituents, we design two pairs of 2,3-disubstituted fluorene isomers and use them as host materials for phosphorescent organic light-emitting diodes (PHOLEDs). The green PHOLEDs hosted by these fluorene derivatives realize high external quantum efficiencies (EQE) over 20 % with low efficiency roll-off. Particularly, the devices hosted by 2TRz3TPA and 2TPA3TRz achieve nearly 24 % EQE and 104 lm W⁻¹ power efficiency. These results clearly demonstrate that the 2,3-disubstituted fluorene platforms are potentially useful for constructing host materials.     

Research Progress and Application of Ion Funnel Technique

Ion funnel is a new-style ion guider which can reduce spatial divergence and energy dispersity of the transmission ions by using radio frequency (RF) electric field to confine the ions radially and the direct current (DC) axial electric field to move the ions toward the exit, and thus it can greatly increase the ion transmission efficiency and improve the sensitivity of the mass spectrometry. Since ion funnel was invented in 1997, it has attracted a close attention of mass spectrometry scientists all over the world. Ion funnel has been used in various kinds of mass spectrometry, and built a bridge with high efficiency ion transmission between low vacuum ionization source and high vacuum mass analyzer. In this paper, the principle, technology development, and application progress of ion funnel are reviewed, and the future prospects are prospected.     

Microwave‐associate synthesis of Co3O4 nanoparticles as an effcient nanocatalyst for the synthesis of arylidene barbituric and Meldrum's acid derivatives in green media

In this study, Co₃O₄ nanocatalysts were constructed in environmentally appropriate conditions using controlled, effective, and facile microwave method. The final nanostructures were characterized by SEM, XRD, and TEM analyses. The products had a small size distribution, homogeneous morphology, and crystallographic structures associated with the formation of Co₃O₄ nanostructures. Moreover, EDS mapping analysis confirmed the existence of Co and O elements in the final structure, and the magnetic properties of the samples were investigated by VSM. The application of this nanostructure in a catalytic process was further examined, and the results suggested that it could be used as a novel candidate for the synthesis of arylidene barbituric and Meldrum^,s acid through Knoevenagel condensation of aldehydes by barbituric and Meldrum^,s acid in aqueous media. The high yield of these nanocatalysts would be justified by the nature of the nanostructure as well as the experimental procedure developed in this study, which affected the physicochemical features of the products.     

Classical Backfitting for Smooth-Backfitting Additive Models

Smooth backfitting has been shown to have better theoretical properties than classical backfitting for fitting additive models based on local linear regression. In this article, we show that the smooth backfitting procedure in the local linear case can be alternatively performed as a classical backfitting procedure with a different type of smoother matrices. These smoother matrices are symmetric and shrinking and some established results in the literature are readily applicable. The connections allow the smooth backfitting algorithm to be implemented in a much simplified way, give new insights on the differences between the two approaches in the literature, and provide an extension to local polynomial regression. The connections also give rise to a new estimator at data points. Asymptotic properties of general local polynomial smooth backfitting estimates are investigated, allowing for different orders of local polynomials and different bandwidths. Cases of oracle efficiency are discussed. Computer-generated simulations are conducted to demonstrate finite sample behaviors of the methodology and a real data example is given for illustration. Supplementary materials for this article are available online.     

Toward computational design of efficient plasticizers for nylon

Polyamides are semi‐crystalline polymers useful in a wide range of applications in the plastics industry. Some applications require higher flexibility and workability of the polyamides. Therefore, plasticizers are added to ease compounding and processing procedures and produce the desired product properties. The goal of the present study was to use computational tools to estimate plasticizer efficiency in plasticizing nylon 66/6. It is known that plasticizer efficiency is greatly influenced by structural effects of the plasticizer and the nature of the polymer, and therefore in this research, a systematic study is reported to explore these factors. A homology series of esters of 4‐hydroxybenzoate with various chain lengths of the alcohol moiety was examined. Also, the efficiency of linear plasticizers was compared to branched ones and stereoisomers were considered. Plasticizer efficiency was determined by calculating cohesive energy density (CED), solubility parameters, free volume and interaction intensities of pristine nylon and the nylon–plasticizer blends. It was found that plasticizer efficiency of esters with linear alcohol moiety is higher than branched chains. Whereas plasticizer efficiency increases when the branched side chain is more bulky, no coherent trend was observed for the linear side chain of the alcohol moiety. Surprisingly, a significant difference was observed between the pair of enantiomers. The most efficient plasticizer of the eight examined was the chiral molecule (R)‐2‐Methylbutyl‐4‐Hydroxybenzoate (R‐MB4HB), increasing the free volume of the nylon by 60‐fold (3‐fold greater than the original Methyl 4‐Hydroxybenzoate (M4HB)). Copyright © 2013 John Wiley & Sons, Ltd.