化合物(C10H8N2)·2（H2O）的晶体结构及量子化学研究

以水热法制备了标题化合物(C10H8N2).2(H2O)单晶并用X射线单晶衍射仪测定了晶体结构,该晶体属于单斜晶系,C2空间群,晶胞参数为a=1.58589(16)nm,b=0.37770(4)nm,c=0.920210(11)nm,α=90.00°,β=114.0500(10)°,γ=90.00°,V=0.50335(7)nm3;最终偏差因子R1=0.0525,wR2=0.1311[对I>2θ(I)的衍射点]和R1=0.0661,wR2=0.1404[对所有衍射点]。化合物分子与水分子间由弱的O-H…N和O-H…O氢键作用形成了一维线形结构,该对称结构中两个吡啶环平面之间的夹角为40.7o。依据晶体结构数据使用G03程序对化合物进行了量子化学计算,探讨了化合物的分子优化结构、前线轨道、电荷分布、成键特征和稳定性。计算得到的分子键长、键角和X射线衍射的晶体结构数据基本符合,其差值证实晶体分子间氢键的存在。     

Multi-layered adsorption of 3Y–ZrO2 nanoparticles on polystyrene microsphere

Multi-layered adsorption of 3Y–ZrO₂ nanoparticles on polystyrene (PS) microsphere using layer-by-layer (LBL) assembly technique was investigated. By employing sodium poly (acrylic acid) (PAANa) and polyethylenimine (PEI) to modify the zeta potential of the powders, the heterocoagulation takes place between the coating powders and microspheres substrate and the zirconia coating on the surface of polystyrene spheres was successfully formed. Dense, uniform multi-layered zirconia can be obtained on the surface of polystyrene spheres and the thickness of zirconia coating increased by repeating the coating process. The diameter of the spheres expands to 1.5 μm after the first coating and 1.65 μm after the third coating comparing with the original polystyrene spheres with diameter of 1.4 μm.     

Effect of NaCl on the properties of Eu-doped Ca-α-SiAlON phosphors prepared by combustion synthesis

Eu-doped Ca-α-SiAlON phosphors, featuring high phase purity, uniform particle size of 3–5 μm and good luminescent properties with a yellow emission spectrum under blue light excitation, were prepared by a highly efficient combustion synthesis (CS) method. A certain amount of NaCl was applied as an innovative additive to regulate and control the properties of synthesized phosphors. Further, the effects of NaCl additive in the CS system were systematically investigated and rational proposed. It was found that the effect on accelerating nitridation and crystallization played a dominant role in the reaction as the content of NaCl was less than 6 wt%, while the effect of absorbing reaction heat through vaporization was dominant with the further-increased content of NaCl. The intensity of the emission spectrum for the sample doped with 6 wt% of NaCl was remarkably enhanced, nearly 40% more than the sample which was not NaCl-doped. Moreover, a continuous blue-shift phenomenon in emission spectra was observed with the increased content of NaCl.     

Valorization of Eucalyptus wood by glycerol-organosolv pretreatment within the biorefinery concept: An integrated and intensified approach

The efficient utilization of lignocellulosic biomass and the reduction of production cost are mandatory to attain a cost-effective lignocellulose-to-ethanol process. The selection of suitable pretreatment that allows an effective fractionation of biomass and the use of pretreated material at high-solid loadings on saccharification and fermentation (SSF) processes are considered promising strategies for that purpose. Eucalyptus globulus wood was fractionated by organosolv process at 200 °C for 69 min using 56% of glycerol-water. A 99% of cellulose remained in pretreated biomass and 65% of lignin was solubilized. Precipitated lignin was characterized for chemical composition and thermal behavior, showing similar features to commercial lignin. In order to produce lignocellulosic ethanol at high-gravity, a full factory design was carried to assess the liquid to solid ratio (3–9 g/g) and enzyme to solid ratio (8–16 FPU/g) on SSF of delignified Eucalyptus. High ethanol concentration (94 g/L) corresponding to 77% of conversion at 16FPU/g and LSR = 3 g/g using an industrial and thermotolerant Saccharomyces cerevisiae strain was successfully produced from pretreated biomass. Process integration of a suitable pretreatment, which allows for whole biomass valorization, with intensified saccharification-fermentation stages was shown to be feasible strategy for the co-production of high ethanol titers, oligosaccharides and lignin paving the way for cost-effective Eucalyptus biorefinery.     

Terahertz characterisation of UV offset lithographically printed electronic-ink

Inkjet-printed electronics are showing promising potential in practical applications, but methods for real-time, non-contact monitoring of printing quality are lacking. This work explores Terahertz (THz) sensing as an approach for such monitoring. It is demonstrated that alterations in the localised dielectric characteristics of inkjet-printed electronics can be qualitatively distinguished using quasi-optically-based, sub-THz reflection spectroscopy. Decreased reflection coefficients caused by the sintering process are observed and quantified. Using THz near-field scanning imaging, it is shown that sintering produces a more uniform spatial distribution of permittivity in the printed carbon patterns. Images generated using THz-TDS based imaging are presented, demonstrating the combination of high resolution imaging with quantification of complex permittivities. This work, for the first time, demonstrates the feasibility of quality control in printed electronic-ink with THz sensing, and is of practical significance to the development of in-situ and non-contact commercial-quality characterisation methods for inkjet-printed electronics.     

Lanthanide tetrafluorobenzoates as emitters for OLEDs: New approach for host selection

Brightly luminescent and highly soluble lanthanide tetrafluorobenzoates, as well as their mixed ligand complexes, were synthesized and thoroughly characterized. The low charge carrier mobility hampered their use in OLED, but this problem was overcome by a thoughtful selection of host material. The organic molecules acted both as ligands in the complex and as the host material, leading to zero increase in the Stokes shift.     

Ovicidal,larvicidal and insecticidal activity of strains of Beauveria bassiana (Balsamo) Vuillemin against the cigarette beetle,Lasioderma serricorne Fabricius (Coleoptera: Anobiidae), on rice grain

Seven strains of Beauveria bassiana were evaluated for their effects on the eggs of Lasioderma serricorne under laboratory conditions. Strains were applied at a single dose of 0.03 g conidia kg⁻¹ of grain = 2 × 10⁹ conidia g⁻¹ of kaolin kg⁻¹ of grain. All strains were pathogenic on the eggs of L. serricorne. Two strains, MS-8, and 7284, caused the highest levels of egg mortality. These two strains were then formulated at a fixed dose of 0.03 g conidia, with kaolin as an active carrier, at doses of 0.0, 0.5 g, 1 g, 2 g and 3 g of kaolin kg⁻¹ of grain. These powder formulations were evaluated for their effects on adult mortality, larval mortality, number of adults emerged, level of grain damaged and level of weight loss on rice grains. The highest levels of adult mortality and larval mortality were caused by Strain MS-8 at a kaolin dose of 3 g kg⁻¹. It also caused the lowest levels of adult emerged (10%), grain damaged (1.07%) and weight loss (0.55%). When unformulated, the same dose of conidia performed poorly for the same parameters (64%; 20.2%; 3.37%). The highest levels of grain damaged (27%) and weight loss (6.04%) were observed in the untreated control (UTC). Observations made with a scanning electron microscope (SEM) showed that unformulated conidia clumped together whereas conidia formulated in kaolin remained as discrete conidia.     

Logistics cost analysis of rice straw pellets for feasible production capacity and spatial scale in heat utilization systems: A case study in Nanporo town,Hokkaido, Japan

Rice straw is a promising renewable energy source because it is abundantly available in Asia. This study conducted a case study of logistics cost analysis for rice straw pellets by considering all stages in the supply chain to define the main factors affecting the selling price of rice straw pellets: collection (job-commission or employment of part-time workers), transportation, storage (vinyl greenhouses or storage buildings with larger capacity), pelletizing, and delivery to users with biomass boilers. The selling price was found to be strongly dependent on the production capacity because the investment cost for the pellet production facility had a significant effect of economies of scale. A production capacity of larger than 1500 t y⁻¹ is required for rice straw pellets to compete with wood pellets and fossil fuels in the studied Japanese context if the subsidy rate for the investment is 50%, part-time workers conduct the collection, and rice straw is stored in the storage buildings. Our sensitivity analysis also showed an economically feasible spatial scale: for example, rice straw should be collected within a 20 km radius and the users should be within a 38 km radius when the production capacity is 1500 t y⁻¹. In addition, other critical factors related to the collection of rice straw from the paddy fields and transportation of rice straw rolls to storage were identified as planning factors to further reduce the total logistics cost of rice straw pellets.