Chemically modified organic/inorganic nanoporous composite particles for the adsorption of reactive black 5 from aqueous solution

In the present work, we report a chemically modified polyacrylamide/silica nanoporous composite adsorbent for the removal of reactive black 5 (RB5) azo dye from aqueous solutions. The composite adsorbent was synthesized in a packed bed and modified by ethylenediamine (EDA). The adsorbent was characterized by Fourier transformation infrared (FT-IR), thermogravimetric analysis (TGA), thermoporometry, Brunauer, Emmett and Teller (BET) method and scanning electron microscopy (SEM). Mechanical stability of the adsorbent was examined in a packed bed by following the back-pressure of the column. Pore diameter of the composite adsorbent in dry and wet states was estimated to be about 18.71 nm and 12.61 nm, respectively. Adsorption experiments were performed in batch mode and effect of various operational parameters on the adsorption capability of the adsorbent was studied systematically. The maximum adsorption capacity of the modified composites was found to be 454.5 mg RB5/g of adsorbent. The equilibrium data were analyzed by Langmuir, Freundlich, Sips, BET and Redlich–Peterson isotherm models and found to fit well to the BET isotherm. The data kinetically followed the pseudo-second-order model. High adsorption capacity, fast removal mechanism, and good mechanical stability are three advantages of the presented composite for the removal of RB5.     

An overview on fault diagnosis and nature-inspired optimal control of industrial process applications

Fault detection, isolation and optimal control have long been applied to industry. These techniques have proven various successful theoretical results and industrial applications. Fault diagnosis is considered as the merge of fault detection (that indicates if there is a fault) and fault isolation (that determines where the fault is), and it has important effects on the operation of complex dynamical systems specific to modern industry applications such as industrial electronics, business management systems, energy, and public sectors. Since the resources are always limited in real-world industrial applications, the solutions to optimally use them under various constraints are of high actuality. In this context, the optimal tuning of linear and nonlinear controllers is a systematic way to meet the performance specifications expressed as optimization problems that target the minimization of integral- or sum-type objective functions, where the tuning parameters of the controllers are the vector variables of the objective functions. The nature-inspired optimization algorithms give efficient solutions to such optimization problems. This paper presents an overview on recent developments in machine learning, data mining and evolving soft computing techniques for fault diagnosis and on nature-inspired optimal control. The generic theory is discussed along with illustrative industrial process applications that include a real liquid level control application, wind turbines and a nonlinear servo system. New research challenges with strong industrial impact are highlighted.     

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.     

Bond characteristics,vibrational spectrum and optimized microwave dielectric properties of chemically substituted NdNbO4

Coordination chemistry, bond state and vibrational spectrum of co-substituted microwave dielectric NdNb_1-x(Zr_0.5W_0.5)_xO₄ ceramics (x = 0.01∼0.05) were investigated. Raman spectra and XRD refinement showed a solid solution was formed. The compressed and elongated chemical bonds are responsible for the variations of crystal parameters and cell volume. Calculated chemical bond parameters indicated bond covalency, lattice energy and Nb-site bond energy act on the fluctuations of the permittivity, quality factor and temperature coefficient, respectively. Meanwhile, the infrared vibrational spectrum is fitted to quantify the contributions of observed IR mode to the intrinsic loss. Compact ceramic possesses excellent properties: ε_r ∼ 19.2, Q × f ∼ 55282 GHz and τ_f ∼ -11.36 ppm/°C with x = 0.04, at 1250°C.     

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。     

Parameter estimation for a morphochemical reaction-diffusion model of electrochemical pattern formation

The process of electrodeposition can be described in terms of a reaction-diffusion partial differential equation (PDE) system that models the dynamics of the morphology profile and the chemical composition. Here we fit such a model to the different patterns present in a range of electrodeposited and electrochemically modified alloys using PDE constrained optimization. Experiments with simulated data show how the parameter space of the model can be divided into zones corresponding to the different physical patterns by examining the structure of an appropriate cost function. We then use real data to demonstrate how numerical optimization of the cost function can allow the model to fit the rich variety of patterns arising in experiments. The computational technique developed provides a potential tool for tuning experimental parameters to produce desired patterns.     

碳酸盐岩岩溶储层多井评价方法及地质应用

多井评价是建立在单井精细解释对比分析基础上的预测储层及含油气性平面分布规律的技术方法,而常规测井资料无法区分碳酸盐岩岩溶储层,因而利用多井评价结果确定岩溶发育程度在平面上的分布规律就显得十分重要。为此,在岩心标定成像测井的基础上,对四川盆地高石梯—磨溪地区15口井的成像测井岩溶发育特征进行分析,建立了中二叠统茅口组岩溶发育各分带的标准成像图版,利用交会图及直方图分析各分带的常规测井响应特征,在此基础上形成了电成像测井刻度常规测井识别岩溶发育带的新方法。研究结果表明:①高石梯—磨溪地区茅口组岩溶带自上而下可划分为风化壳残积带、垂直渗流岩溶带、水平潜流岩溶带以及受岩溶作用较弱的基岩;②风化壳残积带在成像测井图像显示为"暗—亮—暗"条带状模式,垂直渗流岩溶带为垂直线状与暗色斑状组合模式,水平潜流岩溶带为水平线状—层状与斑状组合模式,基岩整体显示为亮色块状模式偶见线状或斑状特征;③有效储层主要发育在垂直渗流带和水平潜流带的顶部;④该区茅口组岩溶发育主要受裂缝发育控制,而裂缝发育又与断层关系密切。结论认为,该新方法对碳酸盐岩岩溶储层的多井评价具有普遍适用性,为四川盆地中二叠统风险探井的部署提供了技术支撑。     

Performance investigation on a novel 3D wave flow channel design for PEMFC

Flow field structure can largely determine the output performance of Polymer electrolyte membrane fuel cell. Excellent channel configuration accelerates electrochemical reactions in the catalytic layer, effectively avoiding flooding on the cathode side. In present study, a three-dimensional, multi-phase model of PEMFC with a 3D wave flow channel is established. CFD method is applied to optimize the geometry constructions of three-dimensional wave flow channels. The results reveal that 3D wave flow channel is overall better than straight channel in promoting reactant gases transport, removing liquid water accumulated in microporous layer and avoiding thermal stress concentration in the membrane. Moreover, results show the optimal flow channel minimum depth and wave length of the 3D wave flow channel are 0.45 mm and 2 mm, respectively. Due to the periodic geometric characteristics of the wave channel, the convective mass transfer is introduced, improving gas flow rate in through-plane direction. Furthermore, when the cell output voltage is 0.4 V, the current density in the novel channel is 23.8% higher than that of conventional channel.