基于DE-EDA-SVM的瓦斯浓度预测建模仿真研究

瓦斯浓度作为衡量煤矿瓦斯危害程度的一个重要指标,为了能够更加准确的预测煤矿瓦斯的浓度,提出一种差分进化-分布估计（DE-EDA）算法优化的支持向量机瓦斯浓度预测新方法。利用无线传感网络系统采集工作环境中的瓦斯浓度数据,并经过降噪处理后作为训练样本。采用DE-EDA算法对SVM模型的惩罚参数C、损失参数ε以及径向基参数γ进行优化,利用优化后的模型进行瓦斯浓度的预测。通过MATLAB软件仿真可以得出,所采用的优化模型能够准确的预测煤矿瓦斯浓度的变化趋势。并与经过粒子群（PSO）算法优化的预测模型相比较。结果表明,经过DE-EDA算法优化的SVM模型具有训练速度更快、预测更准确的特点,为实际煤矿瓦斯浓度的预测和处理提供了更加可靠的理论基础。     

基于模拟植物生长算法作业车间调度问题研究

为了有效且简单的实现车间作业调度问题,提出了采用模拟植物生长算法的求解方法。针对车间作业流程,确定评价作业分配效率的指标,在此基础上建立车间作业分配的数学模型。然后通过对实例的计算及与其他优化算法的比较分析,验证了模拟植物生长算法不仅可获得最优解,求解效率也较其他算法得到了提高,是一种可行有效的方法。     

用于无创检测皮下葡萄糖的新型生物传感器研究

以无创检测人体血糖为应用需求,采用高灵敏度锇氧化还原聚合物修饰在薄膜电极上,并通过戊二醛交联法固定酶分子制备成新型生物传感器。实验结果表明:在0~700μmol/L的葡萄糖标准浓度范围内,传感器灵敏度为23.955 nA/(μmol.L-1),最低检测限为0.3μmol/L,相关系数为0.999;在标准皮下葡萄糖浓度0~19mmol/L浓度范围内,被抽取出的葡萄糖电流响应值与皮下葡萄糖的浓度成线性关系,线性相关系数为0.994,灵敏度为4.03 nA/(mmol.L-1);单只传感器对100μmol/L葡萄糖检测的精度为4.07%(n=10),不同传感器之间对100μmol/L葡萄糖测量的精度为3.22%(n=10),在4℃条件下,传感器的寿命可达450 d。     

关于烟气在线监测装置SO2周期性异常的分析与处理

本文针对目前电厂脱硫烟气连续排放监测系统（CEMS）中SO2数据周期性波动,通过对历史数据曲线分析排查,发现取样探头温控仪故障导致取样探头加热器无法加热,烟气中水分遇冷凝结在管壁,管壁中的水分平时吸收烟气中的SO2,导致测量值偏低,待水珠汇聚变大流入下面带加热的取样管中后,水中溶解SO2的集中释放,导致数据在短期急剧上升,蒸发释放完后回归到原来的水平,形成这样一个周期性吸收和集中释放的过程。可见烟气取样管道温度保护环节在烟气测量中的作用非常重要。     

Optimal hole shape for minimum stress concentration using parameterized geometry models

The goal of this work is to obtain optimal hole shape for minimum stress concentration in two-dimensional finite plates using parameterized geometry models. The boundary shape for a hole is described by two families of smooth curves: one is a “generalized circular” function with powers as two parameters; the other one is a “generalized elliptic” function a and b are ellipse axes) with powers as two parameters and one of the ellipse axes as the third parameter. Special attention is devoted to the practicability of parameterized equations and the corresponding optimal results under the condition with and without the curvature radius constraint. A number of cases were examined to test the effectiveness of the parameterized equations. The numerical examples show that extremely good results can be obtained under the conditions with and without curvature radius constraint, as compared to the known solutions in the literature. The geometries of the optimized holes are presented in a form of compact parametric functions, which are suitable for use and test by designers. It is anticipated that the implementation of the suggested parameterized equations would lead to considerable improvements in optimizing hole shape with high quality.     

Single-Atom Metal Sites Anchored Hydrogen-Bonded Organic Frameworks for Superior “Two-In-One” Photocatalytic Reaction

Photoredox catalysis is a green solution for organics transformation and CO₂ conversion into valuable fuels, meeting the challenges of sustainable energy and environmental concerns. However, the regulation of single-atomic active sites in organic framework not only influences the photoredox performance, but also limits the understanding of the relationship for photocatalytic selective organic conversion with CO₂ valorization into one reaction system. As a prototype, different single-atomic metal (M) sites (M²⁺ = Fe²⁺, Co²⁺, Ni²⁺, Cu²⁺, and Zn²⁺) in hydrogen-bonded organic frameworks (M-HOF) backbone with bridging structure of metal-nitrogen are constructed by a typical “two-in-one” strategy for superior photocatalytic C N coupling reactions integrated with CO₂ valorization. Remarkably, Zn-HOF achieves 100% conversion of benzylamine oxidative coupling reactions, 91% selectivity of N-benzylidenebenzylamine and CO₂ conversion in one photoredox cycle. From X-ray absorption fine structure analysis and density functional theory calculations, the superior photocatalytic performance is attributed to synergic effect of atomically dispersed metal sites and HOF host, decreasing the reaction energy barriers, enhancing CO₂ adsorption and forming benzylcarbamic acid intermediate to promote the redox recycle. This work not only affords the rational design strategy of single-atom active sites in functional HOF, but also facilitates the fundamental insights upon the mechanism of versatile photoredox coupling reaction systems.     

Reaching the Fundamental Limitation in CO2 Reduction to CO with Single Atom Catalysts

The electrochemical CO₂ reduction reaction (CO₂RR) to value-added chemicals with renewable electricity is a promising method to decarbonize parts of the chemical industry. Recently, single metal atoms in nitrogen-doped carbon (MNC) have emerged as potential electrocatalysts for CO₂RR to CO with high activity and faradaic efficiency, although the reaction limitation for CO₂RR to CO is unclear. To understand the comparison of intrinsic activity of different MNCs, two catalysts are synthesized through a decoupled two-step synthesis approach of high temperature pyrolysis and low temperature metalation (Fe or Ni). The highly meso-porous structure results in the highest reported electrochemical active site utilization based on in situ nitrite stripping; up to 59±6% for NiNC. Ex situ X-ray absorption spectroscopy (XAS) confirms the penta-coordinated nature of the active sites. The catalysts are amongst the most active in the literature for CO₂ reduction to CO. The density functional theory calculations (DFT) show that their binding to the reaction intermediates approximates to that of Au surfaces. However, it is found that the turnover frequencies (TOFs) of the most active catalysts for CO evolution converge, suggesting a fundamental ceiling to the catalytic rates.     

Gradient “Single-Crystal” Li-Rich Cathode Materials for High-Stable Lithium-Ion Batteries

As one of the high-energy cathode materials of lithium-ion batteries (LIBs), lithium-rich-layered oxide with “single-crystal” characteristic (SC-LLO) can effectively restrain side reactions and cracks due to the reduced inner boundaries and enhanced mechanical stabilities. However, there are still high challenges for SC-LLO with diverse performance requirements, especially on their cycle stability improvement. Herein, a novel concentration gradient “single-crystal” LLO (GSC-LLO), with gradually decreasing Mn and increasing Ni contents from center to surface, is designed and prepared by combining co-precipitation and molten-salt sintering methods, yielding a capacity retention of 97.6% and an energy density retention of 95.8% within 100 cycles at 0.1 C. The enhanced performance is mostly attributed to the gradient-induced stabilized structure, free of cracks and less spinel-like structure formation after long-term cycling. Furthermore, the gradient design is also beneficial to the safety of LLOs as suggested by the improved thermal stability and reduced gas release. This study provides an effective strategy to prepare high-energy, high-stability, and high-safety LLOs for advanced LIBs.     

Simultaneous CO2 and H2O Activation via Integrated Cu Single Atom and N Vacancy Dual-Site for Enhanced CO Photo-Production

Photocatalytic conversion of CO₂ into fuels using pure water as the proton source is of immense potential in simultaneously addressing the climate-change crisis and realizing a carbon-neutral economy. Single-atom photocatalysts with tunable local atomic configurations and unique electronic properties have exhibited outstanding catalytic performance in the past decade. However, given their single-site features they are usually only amenable to activations involving single molecules. For CO₂ photoreduction entailing complex activation and dissociation process, designing multiple active sites on a photocatalyst for both CO₂ reduction and H₂O dissociation simultaneously is still a daunting challenge. Herein, it is precisely construct Cu single-atom centers and two-coordinated N vacancies as dual active sites on CN (Cu₁/N_2CV-CN). Experimental and theoretical results show that Cu single-atom centers promote CO₂ chemisorption and activation via accumulating photogenerated electrons, and the N_2CV sites enhance the dissociation of H₂O, thereby facilitating the conversion from COO* to COOH*. Benefiting from the dual-functional sites, the Cu₁/N_2CV-CN exhibits a high selectivity (98.50%) and decent CO production rate of 11.12 µmol g⁻¹ h⁻¹. An ingenious atomic-level design provides a platform for precisely integrating the modified catalyst with the deterministic identification of the electronic property during CO₂ photoreduction process.     

Drug self-assembly: A phenomenon at the nanometer scale with major impact in the structure–biological properties relationship and the treatment of disease

Under water-rich conditions, small amphiphilic and hydrophobic drug molecules self-assemble into supramolecular nanostructures. Thus, substantial modifications in their interaction with cellular structures and the ability to reach intracellular targets could happen. Additionally, drug aggregates could be more toxic than the non-aggregated counterparts, or vice versa. Moreover, since self-aggregation reduces the number of effective “monomeric” molecules that interact with the target, the drug potency could be underestimated. In other cases, the activity could be ascribed to the non-aggregated molecule while it stems from its aggregates. Thus, drug self-assembly could mislead from drug throughput screening assays to advanced preclinical and clinical trials. Finally, aggregates could serve as crystallization nuclei. The impact that this phenomenon has on the biological performance of active compounds, the inconsistent and often controversial nature of the published data and the need for recommendations/guidelines as preamble of more harmonized research protocols to characterize drug self-aggregation were main motivations for this review. First, the key molecular and environmental parameters governing drug self-aggregation, the main drug families for which this phenomenon and the methods used for its characterization are described. Then, promising nanotechnology platforms investigated to prevent/control it towards a more efficient drug development process are briefly discussed.