Theoretical investigation of solvent effects on the selective hydrogenation of furfural over Pt(111)

It was well known that solvent effect plays a very important role in the catalytic reaction. There are many theoretical studies on the solvent effect in homogeneous catalysis while there are few theoretical studies on the solvent effect in the heterogeneous catalytic reaction and there has been no work to investigate the solvent effect on furfural transformation in heterogeneous catalysis. In the present work, both the density functional calculations and the microkinetic analysis were performed to study the selective hydrogenation of furfural over Pt(111) in the presence of methanol as well as toluene and compared with that in the gas condition. The present results indicated that the methanol can enhance the adsorption strength of furfural and other oxygen-containing reaction species due to its relatively strong polarity properties and this can be a main reason for solvent-induced high activity and selectivity. Another reason is that reaction paths study showed that the presence of methanol solvent makes the dehydrogenation of furfural less thermochemical due to the fact that furfural is more stabilized than that of dehydrogenation species, and methanol also has an inhibition effect on the dehydrogenation of furfural in the kinetic aspect, and further energetic span theory proves highest activity and selectivity for hydrogenation in methanol solvent of vapor, methanol and toluene. Moreover, microkinetic model simulation demonstrated that the activity and selectivity of hydrogenation in methanol is both higher than that in vapor and toluene. The much higher activity in methanol is due to the stabilized adsorbed reactants in the surface, which leads to a higher surface coverage of furfural. It might be proposed based on the present work that a solvent with relatively strong polarity may be favorable for the high selective hydrogenation of furfural.     

苯乳酸抑制链格孢霉作用靶位的分析

以从自然腐败的樱桃上分离的链格孢霉（Alternaria sp.）LD3.0086为指示菌，研究苯乳酸对链格孢霉的主要抑制作用靶位。应用分光光度法测定苯乳酸对链格孢霉的最小抑菌浓度，通过卡尔科弗卢尔荧光增白剂染液（calcofluor white，CFW）染色观察苯乳酸对菌丝顶端生长的破坏作用，利用扫描电子显微镜和透射电子显微镜观察链格孢霉的超微结构变化，通过测定苯乳酸作用前后链格孢霉上清液中N-乙酰葡萄糖胺质量浓度变化研究苯乳酸对菌丝细胞壁的破坏作用，应用荧光双染色法观察苯乳酸对链格孢霉菌丝细胞膜的损伤作用。结果表明，12.5 mmol/L的苯乳酸能有效抑制链格孢霉的生长；与对照组（无菌水处理）相比，苯乳酸处理后链格孢霉顶端生长细胞无明显形变，经12.5 mmol/L苯乳酸处理的链格孢霉上清液中N-乙酰葡萄糖胺质量浓度基本不变；苯乳酸处理24 h，链格孢霉菌丝细胞壁表面无明显损伤，细胞内结构发生明显变化；苯乳酸短时间（4 h）处理链格孢霉，菌丝细胞膜仍较为完整，加入苯乳酸较长时间（8 h）后细胞膜发生破裂。综合分析可知，苯乳酸对链格孢霉的主要作用靶位应不是菌丝体的细胞壁和细胞膜，而是在菌丝体内部，通过破坏菌丝内部细胞器结构或引起细胞内的生化反应，从而抑制链格孢霉的生长和繁殖，发挥抑菌活性。     

Systematic optimization of corrosion,bioactivity, and biocompatibility behaviors of calcium-phosphate plasma electrolytic oxidation (PEO) coatings on titanium substrates

To optimize the corrosion, bioactivity, and biocompatibility behaviors of plasma electrolytic oxidation (PEO) coatings on titanium substrates, the effects of five process variables including frequency, current density, duty cycle, treatment time, and electrolyte Ca/P ratio were evaluated. In our systematic study, a Taguchi design of experimental based on an L16 orthogonal array was used. For this, the coatings characteristics such as the surface roughness, wettability, rutile to anatase and Ca/P ratios, and corrosion polarization resistance were investigated. After determining the optimum process variables for each response, the apatite forming ability in SBF (bioactivity behavior) and MG63 cell attachment and flattening (biocompatibility behavior) for two groups of coatings were examined. The first group was optimized based on the maximum corrosion polarization resistance and the variables were set as the frequency of 2000 Hz, the current density of 5 A/dm², the duty cycle of 30%, the treatment time of 5 min, and the Ca/P ratio of 0.65 at. % in the electrolyte. For the second group, the maximum surface roughness, greatest Ca/P ratio, and highest wettability as well as the minimum rutile to anatase ratio in coatings, could be obtained when the variables were set as the frequency of 10 Hz, the current density of 12.5 A/dm², the duty cycle of 50%, the treatment time of 12.5 min, and the Ca/P ratio of 1.70 at. % in the electrolyte. The results showed that while both groups of coatings indicated a significant apatite forming ability and can serve as bioactive coatings, a proper attachment and flattening of cells and consequently, the favorable biocompatibility properties were seen only in the first group.     

Epos – an instrument for the assessment of the ethical position in software development

Digital technology becomes more powerful, intelligent, pervasive and ubiquitous. Ethical aspects of this development have not yet drawn the appropriate attention of researchers and engineers. This paper presents an instrument that aims at measuring the individual ethical position with regard to the design and development of computer software. The development of the Epos tool was based on two data collections. The data of the first survey (n₁ = 147 participants) were used to select items and to determine the factorial structure of the questionnaire. Results show that the Epos instrument reliably assesses peoples’ ethical opinion with respect to five central components: (1) regulation, (2) data privacy, (3) domain specific knowledge, (4) societal responsibility and (5) company responsibility. In the second survey, we determined the stability of the instruments factor structure by assessing a sample of n₂?=?196 participants. A confirmatory factor analysis (CFA) supported the initial factor structure. Next steps and further implications are discussed regarding the final version of the questionnaire.     

毒品滥用流行病模型的稳定性分析

现有毒品滥用流行病模型假设吸毒者康复后对毒品拥有永久"免疫"力，而忽视了其再次成为毒品易感者的可能性。针对这一问题，通过考虑社区治疗和隔离治疗两种措施，分析了毒品滥用人群的演化过程，提出了基于暂时"免疫"力的毒品滥用流行病模型，并计算了模型的基本再生数，讨论了模型平衡点的存在性和稳定性。当基本再生数小于1时，模型存在一个局部渐进稳定的无毒平衡点；当基本再生数大于1时，模型存在唯一的地方病平衡点，并利用几何方法证明了地方病平衡点的全局稳定性；当基本再生数等于1时，如果满足一定条件，模型出现后向分支现象。数值模拟验证了上述所有结果。研究结果表明提高隔离治疗率、改善社区治疗效果和降低接触传染率可以有效抑制毒品滥用的流行。     

Finite element analysis of fracture behavior in ceramics: Competition between artificial notch and internal defects under three-point bending

Evaluation of the nonlinear relationship between the surface defect size and fracture strength of ceramics is important for engineering applications. In this study, we aim to predict the apparent nonlinear relationship between the defect size and fracture strength of single-edge notched beams (SENBs) using the finite element method. Specifically, we applied the methodology for predicting fracture strength from microstructure distribution data (relative density, pore size, aspect ratio, and grain size) to a finite element analysis (FEA) model in which the shape and size of the initial defects are defined at notch locations. By reproducing the apparent nonlinearity caused by the competition between the surface and internal defects within the framework of linear elastic fracture mechanics, the effectiveness of the FEA methodology for the evaluation of strength scatter and allowable crack size in ceramics was demonstrated.     

基于时频域的卷积神经网络运动想象脑电信号识别方法

针对目前运动想象脑电（EEG）信号识别率较低的问题，考虑到脑电信号蕴含着丰富的时频信息，提出一种基于时频域的卷积神经网络（CNN）运动想象脑电信号识别方法。首先，利用短时傅里叶变换（STFT）对脑电信号的相关频带进行预处理，并将多个电极的时频图组合构造出一种二维时频图；然后，针对二维时频图的时频特性，通过一维卷积的方法设计了一种新颖的CNN结构；最后，通过支持向量机（SVM）对CNN提取的特征进行分类。基于BCI数据集的实验结果表明，所提方法的平均识别率为86.5%，优于其他传统运动想象脑电信号识别方法；同时将该方法应用在智能轮椅上，验证了其有效性。     

Simulation studies on a rotating ring disk electrode: Effects of ionic migration with kinetic complication-disk results

In continuation to my previous work (Guha S. AIChE J. 2013;59(4):1390-1399), in this work, effects of ionic migration are evaluated for disk region of a rotating ring disk electrode system by numerically solving complex differential equations, developed for mass transfer along with kinetic complication in presence of ionic migration under limiting current condition. The system for simulation is 0.01 M Fe₂(SO₄)₃ solution with H₂SO₄ as supporting electrolyte. Simulation cases are presence and absence of ionic migration with kinetic complication (oxidation of Fe²⁺ to Fe³⁺ under O₂ pressure). Results show that concentration boundary layer thickness of reactant Fe³⁺ reduces appreciably and steady-state disk current reduces substantially in presence of migration. Simulated steady-state disk current in absence of migration case agrees well with published data. Results indicate higher Fe²⁺ concentration in presence of migration and thereby higher rate of oxidation of Fe²⁺ to Fe³⁺ at all rate constant values.     

杭州湾南岸滩涂沉积物中HCHs与DDTs污染特征分析

摘 要：目的 了解六六六（hexachlorocyclohexanes,HCHs）与滴滴涕(dichloro diphenyl trichloroethanes,DDTs)在杭州湾南岸滩涂沉积物中的污染现状。方法 于2018年4月，采集杭州湾南岸地区4个采样点不同深度（0~80 cm）滩涂沉积物，利用气相色谱-串联质谱法（gas chromatography tandem mass spectrometry, GC-MS/MS）测定了该区域中HCHs与DDTs的含量，对其分布规律进行分析，使用共识沉积物质量基准法对其生态学风险进行了评估。结果 所有样品中均检出，HCHs与DDTs含量分别为4.20~6.24 μg/kg与3.37~4.73 μg/kg，主要以β-HCH、δ-HCH以及DDE为主，其污染主要来源于历史性工业品，整体污染处于较低水平；20.3%的沉积物样品中DDEs含量以及28.1%的样品DDTs总量介于阈值效应浓度(threshold concentration, TECs) 和可能效应浓度(probable effect concentration, PECs)之间。结论 杭州湾南岸沉积物中HCHs与DDTs的污染处于较低水平，具有较小的生态学风险。     

Efficient hydrogen production for industry and electricity storage via high-temperature electrolysis

The paper describes the development status of Sunfire's reversible solid oxide cell (RSOC) technology. Here, Sunfire is a pioneer in the field of high-temperature electrolysers (HTE) for renewable hydrogen production which can be operated as a fuel cell for power generation in a reverse mode. The maturity of the technology is improved stepwise so that first applications in the field of hydrogen production for industry and electricity storage can be tackled. Three application examples where larger scale prototype has been installed will be discussed: 1) A power-to-power electricity storage based on hydrogen, 2) a RSOC unit that is installed in an iron and steel works, and 3) a pressurized SOEC prototype which will be integrated with a methanation unit. Results show the potentials of the technology in connection with fluctuating renewable energy sources.