Ab Initio Study of Structural and Electronic Properties of Sodium Bromide

钠溴化物(NaBr ) 的结构、电子的性质被密度调查在为交换和关联精力的概括坡度近似(GGA ) 以内的功能的理论(DFT ) 。平衡格子常数，体积模量和它的压力衍生物被适合计算全部的精力到状态的第三顺序的 Birch-Murnaghan 方程获得。沿着在 Brillouin 地区，状态(DOS ) 的密度和状态(PDOS ) 的部分密度的更高的对称轴的乐队结构被介绍。结果被讨论了并且与可得到的试验性、理论的数据相比。

Preparation and Microstructure of Spinel Zinc Ferrite ZnFe_2O_4 by Co-precipitation Method

Spinel zinc ferrites ZnFe2O4, prepared by co-precipitation method using the zinc nitrate Zn(NO3)2·6H2O and ferric nitrate Fe(NO3)3·2H2O as the raw materials, were characterized by the thermo gravimetric analysis (TG) and differential scanning calorimeter (DSC), X-ray diffraction (XRD) and scanning electron microscope (SEM). The influence of synthesis conditions, such as Zn/Fe molar ratio, pH value, the sintering temperature and time, on the microstructures was detailedly investigated. The relationships between the microstructures and the synthesis conditions were discussed. The results show that the pure spinel zinc ferrites ZnFe2O4 are formed when the Zn/Fe molar ratio is 1.05∶2 at pH=8.5 or Zn/Fe molar ratio is 1∶2 at Ph=9-10, and the precursors are sintered at 1100 ℃ for 4 h. Especially no other phases are observed when the Zn/Fe molar ratio is 1∶2 at pH=10 and the precursor is sintered above 700 ℃ for 4 h. The higher sintering temperature and longer sintering time contribute to grain growth.

Role of Interfacial Viscosity and pH in L-Phenylalanine,L-Tryptophan Molecular Rotors

Protein folding involves the aminoacid sequence to come forth and form an energy minimized structure.Recently molecular crowding leading to increase in viscosity is said to be one of the major concerns affecting protein folding.Many external fluorescent probes are used to detect such increases in viscosity.Since most of the protein sequences contain L-Phe and L-Trp,in this study we have used these aminoacids as probes to detect changes in viscosity.This study will help to advance the knowledge on molecular crowding effects in protein folding.

RESEARCH AND DESIGN OF THE STRAFLO-FRANCIS TURBINE

A new type of hydraulic turbine and its design theory is presented.This turbine has the advantages of the most widely used Francis turbine and Straflo tubine,has its own specific theoretical basis,compact structure, small volume, low cost and steady operation. And it is convenient to be transported , installed and maintained, and has good hydraulic and cavitation performance. It is named Straflo-Francis turbine.

Comparison of Threshold Power between Methylene Blue Degradation and KI Oxidation Reaction Using Ultrasound

Ultrasound is used in various chemical reaction processes, and these reactions are influenced by ultrasonic frequency. A threshold power is required for the ultrasonic degradation reaction and oxidation reaction caused by hydroxyl radicals, and the cavitation threshold power is also influenced by frequency generally. In this study, the effects of frequency on the threshold power of methylene blue degradation and KI oxidation were investigated in the range between 22.8 kHz and 1640 kHz. The threshold power of KI oxidation reaction increased with increasing frequency. This phenomenon well agrees with previous study, and it is revealed that the generation of I-3?ion is caused by oxidation reaction of Iˉ ions with hydroxyl radicals. On the other hand, the threshold power of methylene blue degradation reaction was not affected by frequency. The ultrasonic degradation of methylene blue is considered to be caused by hydroxyl radicals, and there is a linear relationship between degradation rate constant and sonochemical efficiency value. However, it is guessed that the degradation of methylene blue is occurred inside cavitation bubble by pyrolysis at high frequency regions.

Effect of Mn on the Performance and Mechanism of Catalysts for the Synthesis of (Ce,La)CO₃F

In accordance with the cerium-lanthanum ratio of fluorocerium ores in the mineralogy of the Baiyun Ebo process, the (Ce,La)CO3F grains were synthesised by hydrothermal method using pure material to simulate bastnaesite minerals, and used as NH3-SCR denitrification catalysts. The activity results showed that the synthetic (Ce,La)CO3F was roasted at 500˚C, and the NOx conversion was 27% at 200˚C. The NH3-SCR catalytic activity of the synthesised (Ce,La)CO3F was improved by loaded transition metal Mn. The best catalyst was found to be produced by impregnating (Ce,La)CO3F with 1 mol/L manganese nitrate solution, with a NOx conversion of 80% at 250˚C. The loading of Mn resulted in the appearance of numerous well-dispersed MnOx species on the catalyst surface, the dispersion of Ce7O12 species was also greatly enhanced, and the reduction in grain size indicated that Mnn+ entered into the (Ce,La)CO3F lattice causing lattice shrinkage. The number of acidic sites on the catalyst surface and the redox capacity were enhanced. The amount of Ce3+ in the catalyst was also enhanced by the introduction of Mnn+, but the proportion of adsorbed oxygen decreased, which indicated that the introduction of Mnn+ was detrimental to the increase in the proportion of adsorbed oxygen. The reaction mechanisms of the (Ce,La)CO3F and Mn/(Ce,La)CO3F catalysts were investigated by in-situ Fourier transform infrared spectroscopy (FTIR). The results showed that catalysts followed the E-R and L-H mechanisms. When loaded with Mn, the main reactive species in the L-H mechanism were the (ad) species on the Brønsted acidic site and the O-Ce3+-O-NO, O-Mn3+-O-NO species. The main reactive species for the E-R mechanism were NH3/ (ad) species and NO. The (ad) species on the Brønsted acidic sites act as the main reactive NH3 (g) adsorbing species, bonded to the Ce4+ in the carrier (Ce,La)CO3F to participate in the acid cycle reaction. The introduction of Mnn+ increases the number of Brønsted acidic sites on the catalyst surface, and acts as an adsorption site for NO, to react with NO to generate more monodentate nitrate species, to participate in the redox cycle reactions. The above results indicated that Mnn+ and (Ce,La)CO3F have a good mutual promotion effect, which makes the loaded catalyst have excellent performance, which provides a theoretical basis for the high value utilization of bastnaesite.

Offshore Wind Power for Marine Conservation

The seas of northern Europe are strongly affected by human activities and there is a great need for improved marine conservation. The same region is also the current hotspot for offshore wind power development. Wind farms can have negative environmental impacts during construction, but during the operational phase many organisms are attracted to the foundations and thereby may also find refuge from fisheries. Given the recent implementation of marine spatial planning in Europe and elsewhere, this is a critical time to address potential compatibility and synergies between marine conservation and wind power. This review concludes that offshore wind farms can be at least as effective as existing marine protected areas in terms of creating refuges for benthic habitats, benthos, fish and marine mammals. The degree of advantage for these organisms depends on the location of the wind farm and the level of imposed fishing restriction. Under certain conditions wind farms may even be more efficient means of conservation than ordinary marine protected areas. However, offshore wind farms can be negative for several species of seabirds, essentially as occupying preferred feeding or wintering grounds. In areas important to these seabirds wind farms may not comply with conservation. The results bring important messages to marine spatial planning as some but not all wind farms can be spatially combined with, and even synergistic to, marine conservation.

Lattice Boltzmann simulation of a laminar square jet in cross flows

A three-dimensional, nineteen-velocity(D3Q19) Lattice Boltzmann Method(LBM) model was developed to simulate the fluid flow of a laminar square jet in cross flows based on the single relaxation time algorithm. The code was validated by the mathematic solution of the Poiseuille flow in a square channel, and was further validated with a previous well studied empirical correlation for the central trajectory of a jet in cross flows. The developed LBM model was found to be able to capture the dominant vortex, i.e. the Counter-rotating Vortex Pair(CVP) and the upright wake vortex. Results show that the incoming fluid in the cross flow channel was entrained into the leeside of the jet fluid, which contributes to the blending of the jet. That the spread width of the transverse jet decreases with the velocity ratio. A layer-organized entrainment pattern was found indicating that the incoming fluid at the lower position is firstly entrained into the leeside of the jet, and followed by the incoming fluid at the upper position.

Numerical simulation of NO_x formation in a cyclone-opposed coal-fired utility boiler

In this paper, FLUENT software was used to simulate the burning process in a utility boiler. Chose the kinetics/diffusion-limited as combustion model, two-competing-rates as devolatilization model, RNG k-εmodel as viscous model, and PDF model as combustion turbulent flow model. Numerical calculation of NOx formation in a 330 MW cyclone-opposed coal-fired utility boiler with 32 double air registers was done. The distribution characteristics of temperature, NOx and oxygen concentration in furnace were studied. They were symmetrically distributed in furnace. In the combustion area, temperature and NOx concentration are high, while oxygen concentration is low. Temperature and NOx concentration are declined gradually along with furnace height, while oxygen concentration is raised. The higher the temperature is and the greater the excess air coefficient is, the more NOx formation.

Effect of Particle Addition on Ultrasonic Degradation Reaction Rate

The ultrasonic degradation of methylene blue at a frequency of 490 kHz was carried out in the absence and presence of TiO2 or Al2O3 particle, and the effects of amounts of particle on the enhancement of degradation rate constant estimated by assuming first-order-kinetics were investigated. The degradation reaction was enhanced by particle addition, and the apparent degradation rate constant is proportional to the increase in amount of particle. In addition, the constant of proportionality is not influenced by degraded material and ultrasonic frequency. However, particle type influences the constant of proportionality, and the value of TiO2 particle is about 6 times as large as that of Al2O3 particle.

Sequential Ordering Algorithm for Mass Integration: The Case of Direct Recycling

In the last three decades much effort has been devoted in process integration as a way to improve economic and environmental performance of chemical processes. Although the established frameworks have undergone constant refinement toward formulating and solving complicated process integration problems, less attention has been drawn to the problem of sequential applications of mass integration. This work addresses this problem by proposing an algorithm for optimal ordering of the process sinks in direct recycling problems, which is compatible with the typical mass integration formulation. The order consists in selecting the optimal sink at a specific integration step given the selection of the previous steps and the remaining process sources. Such order is identified through a succession of preemptive goal programming problems, namely of optimization problems characterized by more objectives at different priority levels. Indeed, the target for each sink is obtained by maximizing the total flow recycled from the available process sources to this sink and then minimizing the use of pure sources, starting from the purest one;the hierarchy is respected through a succession of linear optimization problems with a single objective function. While the conditional optimality of the algorithm holds always, a thorough statistical analysis including structured to random scenarios of process sources and process sinks shows how frequently the sequential ordering algorithm is outperformed with respect to the total recycled amount by a different selection of process sinks with the same cardinality. Two more case studies proving the usefulness of ordering the process sinks are illustrated. Extensions of the algorithm are also identified to cover more aspects of the process integration framework.

高功率便携式生物质燃烧驱动温差发电机的研发

利用生物质燃烧产生电力是贫困地区解决照明、通讯和医疗等基本需求的重要方式。本文开发和测试了一种高功率便携式生物质燃烧驱动的温差发电机(biomass-combustion-powered thermoelectric generator,BCP-TEG),详细研究了其温差分布、功率负载特性和不同层级的效率,并开展了现场应用测试。研究结果发现该温差发电机在自身重量为7.6 kg的条件下可同时产生750 W的热力和23.4 W的电力,热电联供效率达到32.3%。温差发电机的发电净功率密度为2.41 W·kg^(-1),均高于所有基于闭式循环冷却的文献报道结果。此外,利用本文开发的温差发电机燃烧1 kg的木条所发出的电能可充满1个容量为6.2 A·h的3.7 V锂电池。最后,论文详细讨论了BCP-TEG研究领域存在的问题和未来可研究的方向。

Multi-stage Sensitivity Analysis of Distributed Energy Systems: A Variance-based Sobol Method

In the face of the pressing environmental issues,the past decade witnessed the booming development of the distributed energy systems(DESs).A notable problem of DESs is the inevitable uncertainty that may make DESs deviate significantly from the deterministically obtained expectations,in both aspects of optimal design and economic operation.It thus necessitates the sensitivity analysis to quantify the impacts of the massive parametric uncertainties.This paper aims to give a comprehensive quantification,and carries out a multi-stage sensitivity analysis on DESs from the perspectives of evaluation criteria,optimal design and economic operation.First,a mathematical model of a DES is developed to present the solutions to the three stages of the DES.Second,the Monte-Carlo simulation is carried out subject to the probabilistic distributions of the energy,technical and economic parameters.Based on the simulation results,the variance-based Sobol method is applied to calculate the individual importance,interactional importance and total importance of various parameters.The comparison of the multi-stage results shows that only a few parameters play critical roles while the uncertainty of most of the massive parameters has little impact on the system performance.In addition,the influence of parameter interactions in the optimal design stage are much stronger than that in the evaluation criteria and operation strategy stages.

横流中碰撞射流强化矩形平板对流传热(英文)

Experiments were carried out to study the heat transfer performance of an impinging jet in a cross flow.Several parameters including the jet-to-cross-flow mass ratio(X=2%-8%), the Reynolds number(Red=1434-5735)and the jet diameter(d=2-4 mm) were explored. The heat transfer enhancement factor was found to increase with the jet-to-cross-flow mass ratio and the Reynolds number, but decrease with the jet diameter when other parameters maintain fixed. The presence of a cross flow was observed to degrade the heat transfer performance in respect to the effect of impinging jet to the target surface only. In addition, an impinging jet was confirmed to be capable of enhancing the heat transfer process in considerable amplitude even though the jet was not designed to impinge on the target surface.

Absorption characteristics of new solvent based on a blend of AMP and 1,8-diamino-p-menthane for CO_2 absorption

Aqueous 1,8-diamino-p-menthane (KIER-C3) and commercially available amine solutions were tested for CO2 absorption. A 2-amino-2-methyl-1-propanol (AMP) solution with an addition of KIER-C3 showed 9.3% and 31.6% higher absorption rate for CO2 than the AMP solution with an addition of monoethanolamine (MEA) and ammonia (NH3), respectively. The reaction rate constant for CO2 absorption by the AMP/KIER-C3 solution was determined by the following equation: k2,AMP/C3 = 7.702×106 exp (-2248.03/T). A CO2 loading ratio of the AMP/KIER-C3 solution was also 2 and 3.4-times higher than that of the AMP/NH3 solution and the AMP/MEA solution, respectively. Based on the experimental results, KIER-C3 may be used as an excellent additive to increase CO2 absorption capability of AMP.

Environmental consequences of an ultra-low emission retrofit in coal-fired power plants from a life cycle perspective

To make coal-fired power generation more environmentally friendly,China has initiated a series of ultra-low emission ret-rofits to the air pollution control(APC)system of the existing power plants.In this study,a life cycle assessment(LCA)is conducted to analyze the environmental net benefits for the typical ultra-low emission retrofit of a 1000 MW power plant.The key processes,substances,and APC devices are verified and discussed.The results confirm that the retrofit effectively decreases the environmental stress of acidification potential(AP),eutrophication potential(EP),and photochemical ozone creation potential(POCP)by 69%-79%,which can be attributed to significantly reduced emissions at the stack.However,the retrofit has also increased other impact categories by 24%-79%,primarily due to the consumption of additional elec-tricity and adsorbents.The retrofit of selective catalytic reduction,electrostatic precipitator(ESP),and wet limestone flue gas desulfurization devices has a dominant effect on the impacts of EP,human toxicity potential(HTP),and AP.A newly installed wet ESP shows some environmental benefits(only for AP),but causes considerable burdens,in particular for the investigated impact categories global warming potential(GWP),marine aquatic ecotoxicity(MAETP),and abiotic depletion fossil(ADP fossil).The obtained results indicate that the hidden environmental consequences,which are associated with the production of energy and materials,need to be examined more comprehensively to inform the development of ultra-low emission technologies and strategies effectively.