Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

碳脱氧在钢包顶渣改质中的应用

 为了进一步降低夹杂物缺陷并提高产品质量,基于碳脱氧进行了钢包顶渣改质的研究。冷轧产品的生产工艺为铁水预处理→转炉→RH精炼→连铸,为减少钢中夹杂物质量分数,需要进行钢包顶渣改质,同时降低钢包顶渣TFe质量分数。采用粒碳部分替代铝渣球的方法进行基于碳脱氧工艺的钢包顶渣改质,试验结果表明,顶渣改质效果良好,在顶渣TFe质量分数、中间包钢水游离氧明显降低的同时铸坯中Al₂O₃夹杂物得到优化;“30 kg粒渣+铝渣球”工艺降低生产成本5.16元/t(钢)。     

Recent Advances in Conjugated Polymers for Visible-Light-Driven Water Splitting

With the ambition of solving the challenges of the shortage of fossil fuels and their associated environmental pollution, visible-light-driven splitting of water into hydrogen and oxygen using semiconductor photocatalysts has emerged as a promising technology to provide environmentally friendly energy vectors. Among the current library of developed photocatalysts, organic conjugated polymers present unique advantages of sufficient light-absorption efficiency, excellent stability, tunable electronic properties, and economic applicability. As a class of rising photocatalysts, organic conjugated polymers offer high flexibility in tuning the framework of the backbone and porosity to fulfill the requirements for photocatalytic applications. In the past decade, significant progress has been made in visible-light-driven water splitting employing organic conjugated polymers. The recent development of the structural design principles of organic conjugated polymers (including linear, crosslinked, and supramolecular self-assembled polymers) toward efficient photocatalytic hydrogen evolution, oxygen evolution, and overall water splitting is described, thus providing a comprehensive reference for the field. Finally, current challenges and perspectives are also discussed.     

Structural and optical properties of CdTe-nanocrystals thin films grown by chemical synthesis

By mans of a chemical synthesis technique stoichiometric CdTe-nanocrystals thin films were prepared on glass substrates at 70 °C. First, Cd(OH)₂ films were deposited on glass substrates, then these films were immersed in a growing solution prepared by dissolution of Te in hydroxymethane sulfinic acid to obtain CdTe. The structural analysis indicates that CdTe thin films have a zinc-blende structure. The average nanocrystal size was 19.4 nm and the thickness of the films 170 nm. The Raman characterization shows the presence of the longitudinal optical mode and their second order mode, which indicates a good crystalline quality. The optical transmittance was less than 5% in the visible region (400–700 nm). The compositional characterization indicates that CdTe films grew with Te excess.     

Reliability of complex chemical engineering processes

This paper presents a stochastic performance modelling approach that can be used to optimise design and operational reliability of complex chemical engineering processes. The framework can be applied to processes comprising multiple units, including the cases where closed form process performance functions are unavailable or difficult to derive from first principles, which is often the case in practice. An interface that facilitates automated two-way communication between Matlab^® and process simulation environment is used to generate large process responses. The resulting constrained optimisation problem is solved using both Monte Carlo Simulation (MCS) and First Order Reliability Method (FORM); providing a wide range of stochastic process performance measures. Adding such capabilities to traditional deterministic process simulators provides a more informed basis for selecting optimum design factors; giving a simple way of enhancing overall process reliability and cost-efficiency. Two case study systems are considered to highlight the applicability and benefits of the approach.     

Reactive Oxygen and Nitrogen Species in Defense/Stress Responses Activated by Chitosan in Sycamore Cultured Cells

Chitosan (CHT) is a non-toxic and inexpensive compound obtained by deacetylation of chitin, the main component of the exoskeleton of arthropods as well as of the cell walls of many fungi. In agriculture CHT is used to control numerous diseases on various horticultural commodities but, although different mechanisms have been proposed, the exact mode of action of CHT is still unknown. In sycamore (Acer pseudoplatanus L.) cultured cells, CHT induces a set of defense/stress responses that includes production of H₂O₂ and nitric oxide (NO). We investigated the possible signaling role of these reactive molecules in some CHT-induced responses by means of inhibitors of production and/or scavengers. The results show that both reactive nitrogen and oxygen species are not only a mere symptom of stress conditions but are involved in the responses induced by CHT in sycamore cells. In particular, NO appears to be involved in a cell death form induced by CHT that shows apoptotic features like DNA fragmentation, increase in caspase-3-like activity and release of cytochrome c from the mitochondrion. On the contrary, reactive oxygen species (ROS) appear involved in a cell death form induced by CHT that does not show these apoptotic features but presents increase in lipid peroxidation.     

燃料电池空气电极的孔道结构调控

燃料电池是将化学能转化成电能的装置，其空气电极催化层的设计，既要包含丰富的、易于接近的反应活性位，也要具备高度连通的电子、质子以及反应物、产物传质通道，因此电极必须具有特定三维几何结构形貌和有序分布的各功能化孔道，确保催化活性位得以充分利用以及反应可以连续进行。针对催化剂孔道的几何结构调控，本文调研了最近报道的一系列研究工作，从模板法、高温相变法、模板/相变复合方法以及基于金属有机框架材料进行孔道设计等四种主要方法出发，综述了该领域的最新研究进展。     

Bipolar resistive switching behavior and conduction mechanisms of composite nanostructured TiO2/ZrO2 thin film

In this work, TiO₂/ZrO₂ bilayer thin film was prepared on fluorine doped tin oxide (FTO)/glass substrates by using a simple and low-cost chemical solution deposition method. Reproducible bipolar resistive switching (RS) characteristics in Au/TiO₂/ZrO₂/FTO/glass devices are reported in this work. TiO₂/ZrO₂ bilayer thin films prepared in this work shows reversible bipolar resistive switching and unidirectional conduction performances under applying voltage and these special performances of TiO₂/ZrO₂ bilayer thin films was first reported. Obvious resistive switching performance can be observed after setting a compliance current, the ratio of high/low resistance reached about 100 at a read voltage of +0.1V and −0.1V and the RS properties showed no obvious degradation after 100 successive cycles tests. The resistive switching characteristics of Au/TiO₂/ZrO₂/FTO/glass device can be explained by electron trapping/detrapping related with the vacancy oxygen defects in TiO₂/ZrO₂ bilayer thin film layer. According to slope fitting, the main conduction mechanisms of the sample are Ohmic and Space charge limited current mechanism.     

Impact behavior and fractographic study of carbon nanotubes grafted carbon fiber-reinforced epoxy matrix multi-scale hybrid composites

Carbon nanotubes are the most promising reinforcement for high performance composites. Multiwall carbon nanotubes were directly grown onto the carbon fiber surface by catalytic thermal chemical vapor deposition technique. Multi-scale hybrid composites were fabricated using the carbon nanotubes grown fibers with epoxy matrix. Morphology of the grown carbon nanotubes was investigated using field emission scanning electron microscopy and transmission electron microscopy. The fabricated composites were subjected to impact tests which showed 48.7% and 42.2% higher energy absorption in Charpy and Izod impact tests respectively. Fractographic analysis of the impact tested specimens revealed the presence of carbon nanotubes both at the fiber surface and within the matrix which explained the reason for improved energy absorption capability of these composites. Carbon nanotubes presence at various cracks formed during loading provided a direct evidence of micro crack bridging. Thus the enhanced fracture strength of these composites is attributed to stronger fiber–matrix interfacial bonding and simultaneous matrix strengthening due to the grown carbon nanotubes.     

南水北调中线工程受水区二期需调水量预测研究

2002年12月国务院批复了《南水北调工程总体规划》，明确中线工程分两期建设。目前，一期工程已经通水。近年来，随着社会经济的快速发展，受水区的人口、生产规模、节水水平、人们对环境的要求都发生了变化，因此有必要根据新的情况对受水区的用水需求重新预测。分析了城市化发展和城镇用水变化的新形势，依据流域、区域水资源规划成果，提出了中线二期工程受水区需调水量，并与《南水北调中线工程规划》提出的二期需调水量进行对比，以供各方参考。