LPNN-based approach for LASSO problem via a sequence of regularized minimizations

In compressive sampling theory, the least absolute shrinkage and selection operator (LASSO) is a representative problem. Nevertheless, the non-differentiable constraint impedes the use of Lagrange programming neural networks (LPNNs). We present in this article the -LPNN model, a novel algorithm that tackles the LASSO minimization together with the underlying theory support. First, we design a sequence of smooth constrained optimization problems, by introducing a convenient differentiable approximation to the non-differentiable -norm constraint. Next, we prove that the optimal solutions of the regularized intermediate problems converge to the optimal sparse signal for the LASSO. Then, for every regularized problem from the sequence, the -LPNN dynamic model is derived, and the asymptotic stability of its equilibrium state is established as well. Finally, numerical simulations are carried out to compare the performance of the proposed -LPNN algorithm with both the LASSO-LPNN model and a standard digital method.     

The effect of charge on the dihydrogen storage capacity of Sc2–C6H6

The effect of charge on the dihydrogen storage capacity of Sc₂–C₆H₆ has been investigated at B3LYP-D3/6-311G(d,p) level. The neutral system Sc₂–C₆H₆ can store 8H₂ with gravimetric density of 8.76 wt %, and one H₂ dissociates and bonds atomically on the scandium atom. The adsorption of 8H₂ on Sc₂–C₆H₆ is energetically favorable below 155 K. The atom-centered density matrix propagation (ADMP) molecular dynamics simulations show that Sc₂–C₆H₆ can adsorb 3H₂ within 1000 fs at 300K. Compared with Sc₂–C₆H₆, the charged systems can adsorb more hydrogen molecules with higher gravimetric density, and all the H₂ are adsorbed in the molecular form. The gravimetric densities of Sc₂–C₆H₆⁺ and Sc₂–C₆H₆²⁺ are 9.75 and 10.71 wt%. Moreover, the maximum adsorption of charged systems are favorable in wider temperature range. Most importantly, the ADMP-MD simulations indicate that Sc₂–C₆H₆²⁺ can adsorb 6 hydrogen molecules within 1000 fs at 300K. It can be found that the gravimetric density (6.72 wt%) of Sc₂–C₆H₆²⁺ still exceeds the target of US Department of Energy (DOE) under ambient conditions.     

In situ Raman spectroscopic study towards the growth and excellent HER catalysis of Ni/Ni(OH)2 heterostructure

The electrochemical water splitting to produce H₂ in high efficiency with earth-abundant-metal catalysts remains a challenge. Here, we describe a simple “cyclic voltammetry + ageing” protocol at room temperature to activate Ni electrode (AC-Ni/NF) for hydrogen evolution reaction (HER), by which Ni/Ni(OH)₂ heterostructure is formed at the surface. In situ Raman spectroscopy reveals the gradual growth of Ni/Ni(OH)₂ heterostructure during the first 30 min of the aging treatment and combined with polarization measurements, it suggests a positive relation between the Ni/Ni(OH)₂ amount and HER performance of the electrode. The obtained AC-Ni/NF catalyst, with plentiful Ni–Ni(OH)₂ interfaces, exhibits remarkable performance towards HER, with the low overpotential of only 30 mV at a H₂-evolving current density of 10 mA/cm² and 153 mV at 100 mA/cm², as well as a small Tafel slope of 46.8 mV/dec in 1 M KOH electrolyte at ambient temperature. The excellent HER performance of the AC-Ni/NF could be maintained for at least 24 h without obvious decay. Ex situ experiments and in situ electrochemical-Raman spectroscopy along with density functional theory (DFT) calculations reveal that Ni/Ni(OH)₂ heterostructure, although partially reduced, can still persist during HER catalysis and it is the Ni–Ni(OH)₂ interface reducing the energy barrier of H1 adsorption thus promoting the HER performance.     

甲烷在钯基催化剂上脱氢的分子模拟

为探明甲烷在钯基二聚体催化剂上脱氢反应过程的微观机理,对甲烷燃烧催化剂的设计与使用提供指导。在M06L/6-311++G(d,p)+SDD//M06L/6-311G(d,p)+LANL2DZ基组水平上,采用密度泛函理论(DFT)对甲烷在钯基二聚体催化剂(Pd_2、PdPt和PdNi)上的脱氢过程进行了研究。对比了甲烷在催化剂Pd_2、PdPt和PdNi上反应的能垒(E_b)、活化能(E_a)及反应速率常数(k),结果表明:CH_2→CH是甲烷在二聚体Pd_2反应的速率控制步骤(RDS),而CH_3→CH_2是催化剂PdPt和PdNi反应的RDS;钯基二聚体催化剂对甲烷脱氢的催化活性顺序为PdPtPd_2PdNi;抗积炭性能顺序为PdNiPd_2PdPt。PdPt适用于要求催化效率较高的项目,而抗积炭性能较好的PdNi催化剂可用于大型工业催化。     

Application of ultrasound treatment for modulating the structural,functional and rheological properties of black bean protein isolates

The modulating effect of ultrasound treatments at varying powers and times on the structural and functional properties of black bean protein isolate (BBPI) was investigated. Compared with native BBPI, low-power (150 W) and medium-power (300 W) ultrasound treatments increased the solubility, foaming and emulsifying properties of BBPI, especially at 300 W, 24 min. This effect arises predominantly due to increased exposure of hydrophobic groups, which serve to increase the interactions between the protein and water molecules. Additionally, an increase in the protein surface activity improved the absorption of protein molecules at the oil–water and air–water interfaces. Rheology data showed that increased hydrophobic and hydrogen-bonding interactions improved the water-holding capacity of BBPI gels following ultrasound treatment. However, high-power (450 W) ultrasound treatment weakened the functional properties of BBPI, and this was likely due to the formation of macromolecular BBPI aggregates. Overall, this study indicates that ultrasound treatment could be a promising approach for modulating other plant protein resources as well as expanding the application of black bean protein.     

以风化煤为底物制取生物甲烷的潜力分析

我国拥有丰富的风化煤储量,因其高度被氧化的独特性质,可应用的领域极为有限,目前主要被作为改善土壤性质的肥料和制取腐殖酸的来源。以风化煤为底物制取生物甲烷是一种具有探索性的全新生物发酵工艺,探究其可行性及模拟实验过程中风化煤的物性特征变化有利于拓宽风化煤的资源利用和环境改善,并可以进一步丰富煤生物产气理论。实验选取内蒙古乌海和山西晋城两地不同风化程度煤样,以煤层矿井水为菌种来源,在适宜环境条件下开展模拟产气实验,通过生物产气模拟和红外光谱测试,分析不同风化程度煤的生物产气能力及其内在因素,以揭示其产气潜力及物性变化特征。结果表明:①随着煤的风化程度加深,可燃基CH 4产气量明显增加,两组煤样中可燃基CH 4生成量最高分别达到7.13,4.20 mL/g;②不同风化程度的煤样均出现了产气高峰,时间基本都出现在15~30 d,各组中随着煤样风化程度不断加深,产气高峰出现时间也越来越早;③随着煤的风化程度加深,煤中芳环被不断打开,大分子结构被破坏,同时煤中羟基、氨基等基团含量趋于降低,脂碳结构逐渐解体,含氧官能团成为主要结构,氧含量比例不断增高,更容易被微生物降解;④菌群鉴定表明风化煤不仅含有大量产生生物气所需的第1阶段和第2阶段细菌,更含有甲烷杆菌属、甲烷球菌属等多种类型的产甲烷菌群,具有把风化煤转化为生物甲烷的环境条件。实验结果最终反映了风化煤具有转化为生物甲烷的潜力,并有利于提高我国风化煤的资源利用率。     

Component spectroscopic properties of light-harvesting complexes with DFT calculations

Photosynthesis is a fundamental process in biosciences and biotechnology that influences profoundly the research in other disciplines. In this paper, we focus on the characterization of fundamental components, present in pigment-protein complexes, in terms of their spectroscopic properties such as infrared spectra, nuclear magnetic resonance, as well as nuclear quadrupole resonance, which are of critical importance for many applications. Such components include chlorophylls and bacteriochlorophylls. Based on the density functional theory method, we calculate the main spectroscopic characteristics of these components for the Fenna-Matthews-Olson light-harvesting complex, analyze them and compare them with available experimental results. Future outlook is discussed in the context of current and potential applications of the presented results.     

二维反三角超混沌系统及其在图像加密上的应用

为了进一步提高混沌系统的混沌特性，为图像加密算法提供更可靠的混沌系统，增强图像加密算法的安全性，提出了一种基于二维反三角超混沌系统的新型图像加密算法。首先，在一维三角混沌函数的基础上构建了一个二维反三角超混沌系统，通过分岔图和Lyapunov指数等仿真实验，验证了该系统具有更广的混沌区间和更强随机性的迭代序列，遍历性更加优秀；然后，基于此混沌系统，采用"置乱-扩散"策略，根据不同密钥生成的不同超混沌序列，对图像矩阵进行无重复置乱和循环移位扩散，循环三次得到密文，完成加密过程；最后，对图像加密方案进行了直方图分析、密钥空间分析、相邻像素相关性分析、明文敏感性分析和信息熵分析等性能测试。其中密文图像的相关指标参数像素变化率（NPCR）和统一平均变化强度（UACI）的测试值非常接近于它们的理想期望值，信息熵的测试结果约为7.997，也非常接近于理想期望值8。实验结果表明，此图像加密系统具有更可靠的安全性，抵抗攻击能力强，在图像安全领域具有较好的应用前景。     

Transformation of the reabsorption characteristics of lignite treated by low and high temperature drying process

Abstract

The reabsorption characteristics of the lignite treated by low and high temperature drying process were addressed in the paper. The information about the moisture form, functional groups, effective water-filled porosities and equilibrium moisture content of the lignite before and after the drying process was investigated using Differential scanning calorimetry (DSC), Fourier transform infrared (FTIR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy and a self-made reabsorption device, respectively. The results show that the low drying temperature (140, 190, 230?°C, 10?min, N₂) has little impact on the effective water-filled porosities of the resulted samples, whereas it has a great influence on the main oxygen-containing functional groups, which amount firstly decreases and then increases with the drying temperature increasing. In the case of the lignite samples dried under high-temperature (600, 700, 800?°C, 30?s, N₂), the amount of the effective water-filled porosity of the sample decreases and the amount of oxygen-containing functional groups increases as the temperature increasing. The reabsorption capability of the high temperature dried sample is much lower than that of the sample treated under low drying temperature. The reabsorption characteristics of the low-temperature dried samples are affected by the amount of the oxygen-containing functional groups, while the effective water-filled porosity is main factor for the lignite samples derived from high temperature drying process. Moreover, the work gives a good evidence that the high-temperature drying process is an effective choose for lignite upgrading.     

Analysis of optoelectronic and trasnport properties of magnesium based MgSc2X4 (X=S,Se) spinels for solar cell and energy storage device applications

Intense research work is underway for identifying materials with potential applications in energy storage and energy harvesting systems. The magnesium based scandium chalcogenides have recently emerged as potential candidates for Mg batteries owing to their high Mg ionic conductivity and low electron conduction. At the same time, their band gaps are capable of absorbing electromagnetic radiations in visible to UV range; making them suitable for solar cell applications. In order to analyze the application of MgSc₂X₄(X = S, Se) compounds in energy devices, in this work we employ density functional theory calculations using the full potential linear augmented plane-wave method for examining their optoelectronic and thermoelectric properties. For the structural properties, the generalized gradient approximation functional designed for solids (PBEsol-GGA) has been used, while modified Becke and Johnson (mBJ) potential functional is used for computing the optoelectronic and transport properties. Our calculated optical properties indicate that these materials can find applications in solar cells. Moreover, the electronic transport properties computed using Boltzmann transport equation suggest carrier concentrations in MgSc₂S₄ to MgSc₂Se₄ spinels can be tuned for making them suitable for metal ion batteries.