高氧化态（Ⅱ─Ⅳ）三核金属簇合物构型的人工神经网络判别方法

本文运用一典型的人工神经网络模型─“反向传播”模型，对高氧化态（Ⅱ─Ⅳ）三核金属簇合物的构型分布进行了分析，得到了较好的分类、预报结果为化合物结构分析提供了新的工具。     

Alternating,all-trans polyenynes: Model compounds for poly(diacetylene)s with defined conjugation length

The syntheses of polyenynes as model compounds for poly(diacetylene)s (PDAs) are described. Variation of properties (UV–VIS, Raman, NMR and bond geometries) as a function of the chain length was investigated. After extrapolation to infinite chain length these data were compared to those for PDAs. From UV–VIS spectra a value of λ = 551 nm (2.25 eV) was calculated corresponding to the electronic transition of a single polyenyne chain. This energy is located at the low energy end of a yellow PDA solution spectrum. From Raman scattering v_(C?C) = 2108–2128 cm^?1 and v_(C?C) = 1505–1532 cm^?1 were calculated after extrapolation. Similarly sp-C¹³C NMR data yielded a shift of δ = 100 ppm. These data are almost identical to data known for yellow PDA solutions. Bond geometries are almost identical to those of poly(diacetylene)s and theoretical data.     

Growth and morphology of nanometer LiMn2O4 powder

The growth of Li_1+xMn₂O₄ via detonation reaction was investigated with respect to the presence of an energetic precursor, such as the metallic nitrate and the degree of confinement of the explosive charge. The detonation products were characterized by scanning electron microscopy. Powder X-ray diffraction and transmission electron microscopy were used to characterize the products. Li_1+xMn₂O₄ with 1-2 μm spherical morphology and more uniform secondary particles, but with smaller primary particles of diameters from 20 to 60 nm and a variety of morphologies were found. The oxides produced by this cheap method affirmed the validity of detonation synthesis of nano-size powders.     

Emission Of Volatile And Semivolatile Organic Compounds From Waterborne Paints – The Effect Of The Film Thickness

A waterborne paint was applied to tin plated steel sheets with three different film thicknesses. The emission of volatile and semivolaile organic compounds ((S) VOCs) from the samples was measured in small climatic chambers under standard conditions over a two-week period. The purpose of the study was to evaluate the effect of the film thickness on the emission rate decay. First order decay models, including sink effects for the high boiling (S) VOCs, were fitted to the concentration versus time data. The results showed that the first order rate constants decrease with increasing film thickness. In uddition, the results indicated that the emissions of the (S)VOCs in the waterborne paint film seemed to be controlled by evaporation. The thicknesses of paint films used in climatic chamber tests to estimate emission rates for product compurison or emission prediction must be known in order to prevent erroneous conclusions     

Anaerobic digestion of alkaline black liquor using an up-flow anaerobic sludge blanket reactor

The anaerobic digestion of alkaline black liquor from a cereal straw pulping mill was studied in batch (serum bottles) and continuous systems (up-flow anaerobic sludge blanket reactor—UASB). The batch digestion studies confirmed that lignin and related compounds (LRC) in the alkaline black liquor were the main inhibitory substances and could not be decomposed by anaerobic bacteria. At organic loading rates of 5–10 kg COD m^?3 day^?1, the UASB reactor achieved 50–60% COD removal efficiencies. Gas production was 2–3 dm³ per dm³ of alkaline black liquor. Two different sludge types were examined in the reactor: granular and cluster-like sludges. Sludge in a cluster, which involved many small granules and flocs, tended to form larger aggregates and possessed good settling ability.     

Infrared heat treatment of Ti-6Al-4V with electroplated Cu

The objective of this study is to investigate an innovative infrared (IR) technique to enhance adhesion of electroplated copper (Cu) on Ti-6Al-4V without dichromate dipping. The ultimate goal is to develop a Cu coating process on Ti-6Al-4V without hazardous hexavalent chromium (Cr) solution treatments. Cu coatings of around 50 μm were electroplated on Ti-6Al-4V specimens at a current density of 0.03 A/cm² in an acidic Cu solution. To improve adhesion of coatings, IR heat treatments were performed on the Cu-coated samples at different temperatures and durations: 860 °C for 600 s and 875 °C for 20–120 s. This process was accomplished in an attempt to replace the use of dichromate dipping before electroplating. For samples heat treated at 860 °C, no bonding existed, even after 600 s. It is believed that solid-state diffusion prevailed at 860 °C and that 600 s was not enough for sufficient diffusion to occur. Adhesion was poor when samples were heat treated at 875 °C for 20 s. Excellent adhesion was observed when the heat treatment holding time was increased to 40 s. For 90 s, the surface appearance of coatings partially changed from Cu-colored to a grayish color. There was no Cu left on the surface after a 120 s heat treatment. From optical microscopic observations on sample cross sections, an interlayer between the Cu and Ti-6Al-4V formed when heat treated at 875 °C for 40 s and longer. The interlayer thickness increased as the holding time increased, until depletion of Cu. The sheet resistivity of coated specimens was on the order of pure Cu for samples heat treated at 875 °C and less than 90 s. During the 875 °C heat treatment, the following occurred: solid-state diffusion of Cu in Ti-6Al-4V, formation of eutectic solutions, dissolution of Cu and Ti-6Al-4V into the liquid phase, and the formation of intermetallic compounds. The lowest eutectic temperature of 875 °C played a key role in this innovative process of Cu coating on Ti-6Al-4V. This paper was presented at the 2nd International Surface Engineering Congress sponsored by ASM International, on September 15–17, 2003, in Indianapolis, Indiana and appears on pp. 403–10 of the Proceedings.     

Titanium in the rapidly cooled hypereutectic gray iron

The effect of titanium on the structure and properties of a rapidly cooled hypereutectic cast gray iron has been studied on the example of permanent mold (PM) casting. A microstructure study showed that titanium is a relatively strong element in controlling solidification structure by increasing undercooling and thus promoting type D graphite. The effectiveness of titanium additions depends on the base iron carbon equivalent (CE) with more pronounced changes in iron with a lower CE. The undercooling ability of the titanium decreases after exceeding a certain level. Increasing titanium from 0.09–0.12% slightly increases undercooling in iron with lower CE, but this effect was reduced in a more strongly hypereutectic iron. Alloying with titanium generally improves tensile strength, but the effectiveness of titanium additions also depends on the base iron CE range. Scanning electron microscope (SEM) studies revealed that most of the titanium-containing compounds were located in the metallic matrix: titanium carbides have been found in pearlite, while titanium nitrides and carbonitrides were located in ferrite. The presence of large amounts of extremely hard titanium-containing compounds, which often appear with steadite in a relatively high phosphorous content PM gray iron, amplifies the negative effect of titanium on machinability. This study suggests that for optimal combination of tensile strength/microstructure with good machinability, the titanium content in PM gray iron should not exceed 0.075%.     

Structure study on the thermoelectric materials CexCo4Sb12 (x = 0.5, 1.0) by neutron diffraction

In order to understand the relationship between crystal structure and thermoelectric properties, the neutron diffraction patterns of the thermoelectric materials with the nominal composition Ce_xCo₄Sb₁₂ (x = 0.5, 1.0) were measured at room temperature, the data were fitted by the Rietveld profile refinement method using the Fullprof2k program. It is found that the sample Ce_0.5Co₄Sb₁₂ is composed of two phases, its major phase is CoSb₃ with skutterudite-structure and the Ce atom is not incorporated into the lattice, the impurity is monoclinic CoSb₂. In the case of Ce_1.0Co₄Sb₁₂, the major phase is filled skutterudite, about 10% of the 2a site is occupied by Ce atom, the second phase is monoclinic CoSb₂.     

Effects of Solid-State Reaction Synthesis Processing Parameters on Thermoelectric Properties of MgaSi

The Mg2 Si-matrix thermoelectric material was stnthesized by low temperature solid-state renc-tion.This paper studies the effects of holding time and reaction temperatare on the particle size and the properties of the material, and also studies effects of doping elemental Sb, Te and their doping seqence on the properties of the materiol. The result shows that excessirely high temperature and elongated holding time of solid-state reaction are harmful, there is a range of partiele size to ensure optimum properties and the doping sequence of Sb or Te without influencing the properties.