Molecular dynamics simulations of the Li-ion diffusion in the amorphous solid electrolyte interphase

The solid electrolyte interphase (SEI), a passivation film covering the electrode surface, is crucial to the lifetime and efficiency of the lithium-ion (Li-ion) battery. Understanding the Li-ion diffusion mechanism within possible components in the mosaic-structured SEI is an essential step to improve the Li-ion conductivity and thus the battery performance. Here, we investigate the Li-ion diffusion mechanism within three amorphous SEI components (i.e., the inorganic inner layer, organic outer layer, and their mixture with 1:1 molar ratio) via ab initio molecular dynamic (AIMD) simulations. Our simulations show that the Li-ion diffusion coefficient in the inorganic layer is two orders of magnitude faster than that in the organic layer. Therefore, the inorganic layer makes a major contribution to the Li-ion diffusion. Furthermore, we find that the Li-ion diffusivity in the organic layer decreases slightly with the increase of the carbon chain from the methyl to ethyl owing to the steric hindrance induced by large groups. Overall, our current work unravels the Li-ion diffusion mechanism, and provides an atomic-scale insight for the understanding of the Li-ion transport in the SEI components.     

A fast-saliency method for real-time infrared small target detection

Infrared small target detection plays an important role in applications including military reconnaissance, early warning and terminal guidance. In this paper, we present a fast method, called fast-saliency, with very low computational complexity, for real-time small target detection in single image frame under various complex backgrounds. Different from traditional algorithms, the proposed method is inspired by a recent research on visual saliency detection indicating that small salient signals could be well detected by a gradient enhancement operation combined with Gaussian smoothing, which is able to delineate regions of small targets in infrared images. Concisely, there are only four simple steps contained in fast-saliency. In order, they are gradient operation, square computation, Gaussian smoothing and automatic thresholding, representing the four procedures as highpass filtering, target enhancement, noise suppression and target segmentation, respectively. Especially, for the most crucial step, gradient operation, we innovatively propose a 5 × 5 facet kernel operator that holds the key for separating the small targets from backgrounds. To verify the effectiveness of our proposed method, a set of real infrared images covering typical backgrounds with sea, sky and ground clutters are tested in experiments. The results demonstrate that it outperforms the state-of-the-art methods not only in detection accuracy, but also in computation efficiency.     

Heterogeneous sono-Fenton-like process using nanostructured pyrite prepared by Ar glow discharge plasma for treatment of a textile dye

The plasma-treated pyrite (PTP) nanostructures were prepared from natural pyrite (NP) utilizing argon plasma due to its sputtering and cleaning effects resulting in more active surface area. The NP and PTP were characterized using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), Brunauer–Emmett–Teller (BET) and scanning electron microscopy (SEM) methods. The performance of the PTP was greater than NP for treatment of Reactive Red 84 (RR84) by the heterogeneous sono-Fenton process. The optimum amounts of main operational parameters were obtained as PTP of 4 g/L, initial dye concentration of 10 mg/L, pH of 5, and ultrasonic power of 300 W after 120 min of reaction time. Also, the effects of enhancers, and inorganic salts and t-butanol as hydroxyl radical scavengers on the degradation efficiency were investigated. Gas chromatography–mass spectroscopy analysis (GC–MS) was applied for detection of some degradation intermediates. Environmentally friendly plasma modification of the NP, in situ production of H₂O₂ and OH radicals, low leached iron concentration and repeated reusability at the milder pH are the significant benefits of the PTP utilization.     

The generalized Hamiltonian model for the shafting transient analysis of the hydro turbine generating sets

Traditional rotor dynamics mainly focuses on the steady- state behavior of the rotor and shafting. However, for systems such as hydro turbine generating sets (HTGS) where the control and regulation is frequently applied, the shafting safety and stabilization in transient state is then a key factor. The shafting transient state inevitably involves multiparameter domain, multifield coupling, and coupling dynamics. In this paper, the relative value form of the Lagrange function and its equations have been established by defining the base value system of the shafting. Taking the rotation angle and the angular speed of the shafting as a link, the shafting lateral vibration and generator equations are integrated into the framework of generalized Hamiltonian system. The generalized Hamiltonian control model is thus established. To make the model more general, additional forces of the shafting are taken as the input excitation in proposed model. The control system of the HTGS can be easily connected with the shafting model to form the whole simulation system of the HTGS. It is expected that this study will build a foundation for the coupling dynamics theory using the generalized Hamiltonian theory to investigate coupling dynamic mechanism among the shafting vibration, transient of hydro turbine generating sets, and additional forces of the shafting.     

Sub-critical water extraction of bitumen from Huadian oil shale lumps

Three sizes of Huadian oil shale lumps from 1 cm to 10 cm were extracted by sub-critical water at 350 °C and 16 MPa for 2–70 h. The oil shale lumps were fractured alone the shale texture in sub-critical water that greatly improved the extraction efficiency of bitumen from the large- and middle-sized sample. The extract yields of bitumen from different sized samples were similar when the extraction time is longer than 20 h and stabilized at about 18 wt.% (ad) after 50 h duration. With the increase of extraction time, asphaltene and preasphaltene extracts were gradually decomposed to maltene. The gas chromatography–mass spectrometry (GC–MS) analysis of the extracts showed that n-alkanes, n-alk-1-enes, isoprenoids, n-alk-2-ones and n-alkanoic acids were the major components. In contrast, aromatic extracts were rare and most of them were remained in the shale residue. The pyrolysis gas chromatography–mass spectrometry (Py-GC–MS) analysis of the spent shale showed that the final undecomposed organics in kerogen were some macromolecular linear hydrocarbon, n-alk-2-ones and n-alkanoic acids fragments. The comparison of the classical pyrolyzate and the sub-critical water extracts showed that the water extracts contained more long-chain alkanes than anhydrous pyrolysis and the alkene extracts could transform to alkanes in sub-critical water. Moreover, the n-alkanoic acids could be decomposed to short-chain compounds through the cleavage of carbon carbon bonds.     

Study of the sensing characteristics of light emitting conjugated polymer MEH-PPV for nitro aromatic explosives

The sensing characteristics of light emitting conjugated polymer MEH-PPV for nitro aromatic explosives were studied in this paper. MEH-PPV was deposited on the surface of U-shaped plastic optical fiber (POF) using dip-coating techniques. The influences of MEH-PPV concentrations and bending radius of the U-shaped sensor heads on the sensitivity of the sensor were studied. The sensor was found to be most sensitive to TNT range from 0 to 4 mg/100 ml and the sensitivity was about 4 ng/ml. The limit of detections was around 1–10 ng/ml. It was also found that the conjugated polymer changes color from red to brownish black when the sensor head was put into TNT solution which provided high selectivity for sensing TNT at room temperature.     

Ultra-narrow bandwidth atomic filter based on optical-pumping-induced dichroism realized by selectively saturated absorption

We report an ultra-narrow bandwidth atomic filter based on optical pumping induced dichroism. Induced-dichroism-excited atomic line filters in previous research used a pump to populate atoms on special Zeeman sub-levels, so only one sigma component of the probe undergoes absorption while the other one can pass through the medium freely because of dipole forbidden. Unlike in previous research, we proposed a novel method to get circular dichroism realized by “selectively” saturated absorption in rubidium. In the experiment, we observed three transmission peaks: the principle of the first two is the same as the previous research, while the third one is realized by selectively saturated absorption, which has a peak transmission of 14.9% with 61 MHz bandwidth.     

Simulation and optimization of deep violet InGaN double quantum well laser

The performance characteristics of a deep violet InGaN double quantum well laser diode (LD) such as threshold current (I_th), external differential quantum efficiency (DQE) and output power have been investigated using the Integrated System Engineering Technical Computer Aided Design (ISE-TCAD) software. As well as its operating parameters such as internal quantum efficiency (η_i), internal loss (α_i) and transparency threshold current density (J₀) have been studied. Since, we are interested to investigate the mentioned characteristics and parameters independent of well and barrier thickness, therefore to reach a desired output wavelength, the indium mole fraction of wells and barriers has been varied consequently. The indium mole fractions of well and barrier layers have been considered 0.08 and 0.0, respectively. Some important parameters such as Al mole fraction of the electronic blocking layer (EBL) and cavity length which affect performance characteristics were also investigated. The optimum values of the Al mole fraction and cavity length in this study are 0.15 and 400 μm, respectively. The lowest threshold current, the highest DQE and output power which obtained at the emission wavelength of 391.5 nm are 43.199 mA, 44.99% and 10.334 mW, respectively.     

Detection of pathogenic microorganisms using biosensor based on multi-walled carbon nanotubes dispersed in DNA solution

The present paper introduces a facile and cost-effective route for the direct dispersion of multi-walled carbon nanotubes (MWCNTs) in DNA solution. Their application in detecting Escherichia coli O157:H7 using DNA biosensor was demonstrated. The dispersion state of the MWCNTs was characterized via UV–Vis spectroscopy, transmission electron microscopy, and field emission scanning electron microscopy. The interaction between DNA sequence and the MWCNTs was investigated using Raman spectroscopy and Fourier transform infrared spectroscopy. As-obtained MWCNT solution was used in the preparation of DNA sensor. Results revealed that the developed DNA sensor can detect a DNA target as low as 1 nM in a buffer solution. The sensitivity of the DNA sensor reached approximately 0.19 nM/mV. The effect of dispersion parameters, including pH values, DNA concentration, ion strength, and sonication time, on sensor response was also studied. The DNA sensor can respond well to 120 min of sonication time, a pH value of 9, and 20 μM of DNA sequence concentration. The results of the present study showed a potential application of the DNA sensor in the detection of Escherichia coli O157:H7.     

多层地基条带基础动力刚度矩阵的精细积分算法

提出应用精细积分算法计算多层地基的动力刚度问题. 精细积分是计算层状介质中波传播的高效而精确的数值方法. 利用傅里叶积分变换将层状地基的波动方程转换为频率-波数域内的两点边值问题的常微分方程组, 运用精细积分方法求解格林函数, 最后再将得到的频率-波数域内地基表面的动力刚度矩阵转换到频率-空间域内, 进而得到刚性条带基础频率域的动力柔度或刚度矩阵. 所建议的精细积分算法, 可以避免一般传递矩阵计算中的指数溢出问题, 对各种情况有广泛的适应性, 计算稳定, 在高频段可以保障收敛性, 并能达到较高的计算精度.