Theoretical Study of Weakly Bound Dimers between Hydrogen Fluoride and Some Polar Molecules

Weakly bound linear and bent dimers, FH—X (where X = CO, OC, CNH, NCH, N₂O and ON₂), are investigated using the DFT B3LYP and ab initio MP2 methods with the same basis sets (6–311++G(3df,2pd)). The strengths of the H—C or H—N H‐bonds in dimers FH—CO, FH—CNH, and FH—N₂O are compared with those of the H—O or H—N H‐bonds in dimers FH—OC, FH—NCH, and FH—ON₂. The results obtained for the H‐bond distances, the elongation effect of the HF bond, the red shift of the HF stretching frequency, and the energy difference between the dimer and the charge transfer reveal that the H‐bonds of the first group of dimers are stronger than those of the second. The Gibbs energies calculated for the six dimer formations indicate that the weakly bound dimers are unstable at room temperature (T = 298 K) (FH—X's → FH + X's, ΔG < 0).     

Determination by LC of Polyphenols in Italian Red Wine

A reversed-phase liquid chromatographic method, optimised for the separation of trans-, and cis-resveratrol, catechin, epicatechin, quercetin and rutin, is reported. Separation was achieved using a C18 column and a gradient elution with acetonitrile and 5% formic acid aqueous solution. The analyses required an equilibration period of 10 min and a run time of 25 min for completion. Identification was based on retention characteristics and by relative UV spectra, obtained by photodiode array detector and were compared with commercial standards. Analyses were performed without any sample pre-treatment. Detection was carried out by UV–Vis detector at three different wavelengths. The detection limit ranged from 0.16 μgm L⁻¹ (cis-resveratrol) to 1.5 μgm L⁻¹ (+)-catechin. Investigation was extended to quantitative determination of phenol compounds in Italian red wine and to investigate the stability of the six antioxidants.     

Living fluids

One of the major emerging fields of research of the beginning of this century concerns living fluids. By “living fluids”, we mean two major categories of complex fluids: (i) fluids which are essential to life, like blood, and (ii) active fluids made of particles that are able to propel themselves in the suspending fluid by converting a form of their energy into mechanical motion. Studies on active fluids have known a considerable interest since the last decade. Blood might be viewed as an old topic, but the progresses in experimental techniques, analytical concepts and numerics, have contributed nowadays to a dramatic renewal of the interest in this field, with a great potential towards understanding physical and mechanical factors in cardiovascular diseases. These fields have considerably strengthened interdisciplinary research. The series of reviews of this dossier focus on the tremendous recent progress achieved in research on living fluids both from the experimental and theoretical points of views. These reviews present also the major open issues, making of this dossier a unique guide for future research in these fields. This project grew up thanks to the international summer school that we organized on the topic “living fluids” at the IES (Institut dʼétudes scientifiques) of Cargèse (Corsica) in 2012.     

Luminescence investigation of red phosphors Ca0.54Sr0.34−1.5xEu0.08Smx(MoO4)y (WO4)1−y for UV-white LED device

Ca_0.54Sr_0.34−1.5xEu_0.08Sm_x(MoO₄)_y (WO₄)_1−y red phosphors were prepared by solid-state reaction using Na⁺ as a charge compensator for light-emitting diodes (LED). The effects of Na⁺ concentration, synthesis temperature, reaction time and Eu³⁺ concentration were studied for the properties of luminescence and crystal structure of red phosphors. The results show that the optimum reaction condition is 6%, 900 °C, 2 h and 8%. The photoluminescence spectra show that red phosphors are effectively excited at 616 nm by 292, 395 and 465 nm. The wavelengths of 465 nm nicely match the widely applied emission wavelengths of blue LED chips.     

New red Y0.85Bi0.1Eu0.05V1−yMyO4 (M=Nb, P) phosphors for light-emitting diodes

The Y_0.85Bi_0.1Eu_0.05V_1−yM_yO₄ (M=Nb, P) as new near-ultraviolet excited phosphors were synthesized and their luminescence properties under 365 nm excitation were investigated in detail. It indicated that by doping small amount of P⁵⁺ into V⁵⁺ sites, the excitation intensity of charge transfer (CT) band of Bi–O (330–400 nm) was greatly improved. By substituting Nb⁵⁺ for V⁵⁺, both the CT bands of Bi–O and Eu–O (240–320 nm) were significantly enhanced. As a result, the emission intensity of Y_0.85Bi_0.1Eu_0.05V_1−yM_yO₄ (M=Nb, P) could be improved about 90% by doping 5 mol% P⁵⁺ and 110% by doping 5 mol% Nb⁵⁺. Comparing with the commercial Y₂O₂S:Eu³⁺ phosphors, the Y_0.85Bi_0.1Eu_0.05V_0.95M_0.05O₄ (M=Nb, P) phosphors exhibited excellent color purity and much higher brightness. The results showed that these Y_0.85Bi_0.1Eu_0.05V_1−yM_yO₄ (M=Nb, P) phosphors could be considered as promising red phosphors for application in LED.     

Fluorescent Temporin B Derivative and its Binding to Liposomes

Temporins are short (10–13 amino acids) and linear antimicrobial peptides first isolated from the skin of the European red frog, Rana temporaria, and are effective against Gram-positive bacteria and Candida albicans. Similarly to other antimicrobial peptides, the association of temporins to lipid membranes has been concluded to underlie their antimicrobial effects. Accordingly, a detailed understanding of their interactions with phospholipids is needed. We conjugated a fluorophore (Texas Red) to a Cys containing derivative of temporin B (temB) and investigated its binding to liposomes by fluorescence spectroscopy. Circular dichroic spectra for the Cys-mutant recorded in the absence and in the presence of phospholipids were essentially similar to those for temB. A blue shift in the emission spectra and diminished quenching by ferrocyanide (FCN) of Texas Red labeled temporin B (TRC-temB) were seen in the presence of liposomes. Both of these changes can be attributed to the insertion of the Texas Red into the hydrophobic region of the bilayer. Resonance energy transfer, steady state anisotropy, and fluorescence lifetimes further demonstrate the interaction of TRC-temB with liposomes to be enhanced by negatively charged phospholipids. Instead, cholesterol attenuates the association of TRC-temB with membranes. The interactions between TRC-temB and liposomes of varying negative surface charge are driven by electrostatics as well as hydrophobicity. Similarly to native temporin B also TRC-temB forms amyloid type fibers in the presence of negatively charged liposomes. This property is likely to relate to the cytotoxic activity of this peptide.     

利用高光谱红边与黄边位置距离识别小麦条锈病

研究的目的是利用高光谱遥感尽可能早地识别出健康与遭受条锈病胁迫的小麦。通过人工田间诱发不同等级条锈病,在不同生育期测定感染不同严重程度条锈病的冬小麦冠层光谱及病情指数(disease index,DI)。对测定的光谱进行平滑并计算一阶微分值,并用两种方法分别提取光谱红边位置(red edge position,REP)与黄边位置(yellow edge position,YEP)：(1)一阶微分最大值法;(2)Cho and Skidmore方法。研究表明随着病情严重度的增加,REP逐渐向短波方向移动,YEP逐渐向长波方向移动,而REP-YEP则迅速的减小。分别对比分析了REP,YEP以及REP-YEP预测DI的能力,结果表明,以REP-YEP为变量的模型预测DI的精度最好,模型估测绝对误差(RMSE)仅为6.22,相对误差(relative error,RE)为14.3%,且能够提前12 d识别出健康与病害胁迫的小麦。该研究不仅可为将来利用高光谱遥感大面积监测小麦病害提供理论与技术支持,而且对精准农业的实施也具有重要意义与实际应用价值。     

Ultrasonic-assisted synthesis of nano-sized metal-organic framework; a simple method to explore selective and fast Congo Red adsorption

A novel mixed linker Metal-organic Framework, [Co(NH₂IsoBDC)(bpfn)].DMF (TMU-69), with amide and amino functionalized spacers (bpfn = N,N'-(naphthalene-1,5-diyl)diisonicotinamide, NH₂IsoBDCH₂ = 5-Aminoisophthalic acid) was synthesized through both solvothermal and ultrasonic approaches. Applying sonochemical irradiation led to ultrafast formation of Flower-shaped nanoplates of TMU-69 within 15 min with high yield while, solvothermal method takes 3 days to form the framework. Control of size and morphology was also enhanced through applying ultrasonic irradiations. The implication of applied time and concentration of reagents on size and morphology of nano-structured TMU-69 have been optimized. Applying higher concentration of initial material with optimized 60-minute irradiation forms uniform smaller sized nanoplates of TMU-69. Also, the efficiency of TMU-69 bulk and nanoplates toward removal of pollutant dyes from water was investigated. The selective adsorption of Congo Red was observed among other dyes. Also, drastic enhancement in removal kinetic of Congo Red through using ultrasonic assisted nanoplates of TMU-69 was obtained.     

基于高光谱成像技术的油菜叶片SPAD值检测

以油菜叶片为研究对象,利用高光谱成像技术,成功建立了叶绿素相对值SPAD值的预测模型。共采集了160个油菜叶片样本在380～1030 nm范围内的高光谱图像。选择500～900 nm之间的平均光谱作为油菜叶片样本的光谱。利用蒙特卡罗最小二乘法(monte carlo partial least squares, MC-PLS)剔除了13个异常样本,基于剩余的147个样本光谱数据与SPAD测量值进行分析,采用了不同的方法建立了多种预测模型,包括：全光谱的偏最小二乘法(partial least squares, PLS)模型,连续投影算法(successive projections algorithm, SPA)选择特征波长的PLS预测模型,“红边”位置(λ_red)的简单经验估测模型,三种植被指数R₇₁₀/R₇₆₀,(R₇₅₀-R₇₀₅)/(R₇₅₀-R₇₀₅)和R₈₆₀/(R₅₅₀*R₇₀₈)分别建立的简单经验估测模型,以及基于这三种植被指数的PLS预测模型。建模结果显示,全光谱的PLS模型预测效果最为精确,其预测相关系数r_p为0.833 9,预测均方根误差RMSEP为1.52。而使用SPA算法选出的8个特征波长所建立的PLS模型其预测结果可达到与全光谱的PLS模型非常接近的水平,而且在保证一定精度的条件下减少了大量运算,节省了运算时间,大幅提高了建模的速度。而基于红边位置和选择的三种植被指数而建立的简单经验估计模型其预测结果虽与基于全光谱的PLS预测模型有一定差距,但模型简单、运算量小,适合用于对精度要求不高的场合,对后续的便携仪器设备开发有一定的指导作用。     

Solid-solution red phosphors for white LEDs

Solid solutions of Eu³⁺-doped metal tungstate and molybdate phosphors were synthesized by solid-state reactions. The crystal structure of the solid-solution phosphors was determined to be tetragonal with a space group of I4₁/c. The red-emitting solid-solution phosphors exhibited a broad absorption band in the range 220-340 nm and sharp excitation peaks in the near UV to green region. The emission intensities of the solid-solution phosphors were enhanced due to the stiff lattices, as a result of the ordered distribution of cations and anions according to differences in ionic size. The increase in the energy transfer is discussed in terms of metal-ligand distances, ionization potential of Mo and the relatively large overlap between the excitation and emission spectra. Such solid-solution phosphors with a bright red emission intensity, relatively short decay time and appropriate color chromaticity have potential for use as red-emitting materials for white LEDs.