Self-assembly mechanism of PEG-b-PCL and PEG-b-PBO-b-PCL amphiphilic copolymer micelles in aqueous solution from coarse grain modeling

We followed the self-assembly of high-molecular weight MePEG- b -PCL (poly(methyl ethylene glycol)-block-poly(ε-caprolactone)) diblock and MePEG- b -PBO- b -PCL (poly(methyl ethylene glycol)-block-poly(1,2-butylene oxide)-block-poly(ε-caprolactone)) into micelles using molecular dynamics simulation with a coarse grain (CG) force field based on quantum mechanics (CGq FF). The triblock polymer included a short poly(1,2-butylene oxide) (PBO) at the hydrophilic-hydrophobic interface of these systems. Keeping the hydrophilic length fixed (MePEG₄₅), we considered 250 chains in which the hydrophobic length changed from PCL₄₄ or PBO₆- b -PCL₄₃ to PCL₆₂ or PBO₉- b -PCL₆₁. The polymers were solvated in explicit water for 2 μs of simulations at 310.15 K. We found that the longer diblock system undergoes a morphological transition from an intermediate rod-like micelle to a prolate-sphere, while the micelle formed from the longer triblock system is a stable rod-like micelle. The two shorter diblock and triblock systems show similar self-assembly processes, both resulting in slightly prolate-spheres. The dynamics of the self-assembly is quantified in terms of chain radius of gyration, shape anisotropy, and hydration of the micelle cores. The final micelle structures are analyzed in terms of the local density components. We conclude that the CG model accurately describes the molecular mechanisms of self-assembly and the equilibrium micellar structures of hydrophilic and hydrophobic chains, including the quantity of solvent trapped inside the micellar core.     

基于Rietveld精修方法解析Bi2O3的原子热振动

三氧化二铋(Bi₂O₃)是氧离子导电体,为了获得它的原子热振动各向同性温度因子,对该粉末晶体进行X射线衍射实验,建立了晶体结构模型,利用Rietveld 精修方法的RIETAN-2000 程序对所得实验结果进行了晶体结构精修,通过最大熵方法(MEM)解析得到了粉末晶体的等高电子密度分布三维(3D) 和二维(2D)可视化图谱。结果表明,各原子Bi₍₁₎、Bi₍₂₎、O₍₁₎、O₍₂₎和O₍₃₎的原子热振动各向同性温度因子分别为0.004 938 nm²、0.004 174 nm²、0.007 344 nm²、0.007 462 nm²、和0.007 857 nm²,等高电子密度分布的可视化,进一步验证了晶体结构模型和原子位置的准确性,这些参数对研究晶体材料的热性质具有一定参考意义。     

Investigation of 500 keV Si ion induced surface structuring of Ni and Ti for enhancement of field emission properties

The present paper reports the investigation of surface morphology, elemental composition, phase changes and field emission properties of Si ion irradiated nickel (Ni) and titanium (Ti). The Ni and Ti targets have been irradiated with 500 keV Si ions generated by Pelletron accelerator at various fluences ranging from 6.9 × 10¹³ to 77.1 × 10¹³ ions/cm². Stopping range of ions in matter analysis revealed higher values of electronic stopping and sputtering yield for Ni as compared with Ti. For both irradiated metals, electronic energy loss dominant over the nuclear stopping. The growth of induced surface structures have been analysed by using field emission scanning electron microscopy (FESEM) analysis. In case of Ni, as the ion fluence increases from 6.9 × 10¹³ to 65.8 × 10¹³ ions/cm², the formation of spherical particulates, agglomers and sputtering is observed. Although in the case of Ti, with the increase of Si ion fluence from 11.6 × 10¹³ to 77.1 × 10¹³ ions/cm², the formation of irregular-shaped particulates along with crater and sputtered channels is observed. X-ray diffraction (XRD) analysis shows that no new phase is identified. However, a significant increase in peak intensity is observed with increasing ion fluence. The variation in crystallite size and dislocation line density is also observed as a function of Si ion fluence. Fourier transform infrared spectroscopy analysis shows that no bands are formed after the Si ion irradiation. Field emission properties of ion-structured Ni and Ti are well correlated with the growth of surface structures observed by SEM and dislocation line density evaluated by XRD analysis.     

Pesticidal potential of some wild plant essential oils against grain pests Tribolium castaneum (Herbst, 1797) and Aspergillus flavus (Link, 1809)

The red flour beetle, Tribolium castaneum, and the mold Aspergillus flavus are well known threats of stored grain commodities, causing nutritional loss and poisoning of stored products, respectively. T. castaneum has developed resistance against most insecticides, leading to the use of extensive amounts of synthetic insecticides to protect stored grains. Synthetic pesticides not only toxify the environment but also cause serious health issues in humans using pesticide treated grains. This study aimed to identify plant-based natural pesticides to control T. castaneum and A. flavus. Essential oils were extracted from fresh aerial parts of Chenopodium ambrosioides, Conyza sumatrensis, Erigeron canadensis, and Tagetes minuta through steam distillation and investigated for insecticidal and anti-fungal activities against adult T. castaneum and A. flavus, respectively. GC–MS analysis of C. sumatrensis revealed the presence of 37.7% cis-lachnophyllum ester, 13.4% germacrene D, and 21.6% limonene, whereas in E. canadensis the major compounds were limonene, germacrene D, and cis-lachnophyllum ester (43.4%, 12.9% and 5.9%, respectively). In bioassays with treated grain, C. sumatrensis and E. canadensis essential oils exhibited excellent toxicity against adult T. castaneum with LD₅₀ of 3.7 and 5.6 mg per 10 g grains whereas in a fumigation bioassay they showed LD₅₀ of 6.6 and 10.6 mg/L, respectively. The essential oils extracted from C. ambrosioides and E. canadensis exhibited good anti-fungal activity against A. flavus. Our findings suggest that essential oils of C. sumatrensis and E. canadensis can play an important role in protecting stored grains from T. castaneum and A. flavus contamination.     

胜利断块油藏细分注水技术界限研究

老油田进入特高含水期后,剩余油分布更加零散,各种地质因素也因长期注水开发而发生了一定的改变.此时稳油控水难度进一步加大,为了进一步挖掘剩余油,控制含水上升速度、减缓产量递减,必须对注水井采取进一步的细分调整.基于水湿油藏注水井注水层段吸水效果,从注入水受力分析入手,运用达西定律推导出了水驱油藏水驱油全过程中的单位体积注入水沿竖直、地层两个方向运移的渗流速度公式,明晰了水驱油藏注水层段不同开发阶段砂岩吸水机理.研究结果表明,水驱油藏细分注水效果与岩石绝对渗透率、水相相对渗透率、注入水黏度、水动力压力梯度、注水井启动压力梯度、含水饱和度、地层倾角、油水密度差等参数有关.结合胜利油田断块油藏地质特征及细分注水工艺要求,制定了一套适合胜利油田不同断块区的细分注水技术政策界限:层段内渗透率变异系数小于0.3,砂岩条带宽度极比小于2.5,且东辛油区断块油藏层段内砂岩厚度小于6m,小层数小于4个;现河油区断块油藏层段内砂岩厚度小于5m,小层数小于5个;临盘油区断块油藏层段内砂岩厚度小于6m,小层数小于6个.矿场试验证实,该细分注水技术政策界限是合理、实用的,其为胜利断块油藏注上水、注够水、注好水,实现多层断块油藏的高效开发提供了技术保障,对类似油藏细分注水技术界限研究具有一定的借鉴意义.     

粮食最低收购价政策问题研究

利用聚类分析、逐步回归分析确定小麦与稻谷种植面积模型和指标体系.建立综合指标评价模型和ARMA模型,可知:最低收购政策具有托市效应.结合时间趋势剔除法、蛛网模型,可知:小麦和稻谷价格波动呈现5、3年的周期性,分别满足发散型、收敛型蛛网形态.建立基于补偿法的最低收购价定价模型并用BP神经网络模型进行检验.基于反证法,推知调控最低收购价提高5%小麦种植面积的做法是不可行的.最后提出了调控粮食种植的建议·     

Ultrafine grain formation and coating mechanism arising from a blast coating process: A transmission electron microscopy analysis

This article examines the substrate/coating interface of a coating deposited onto mild steel and stainless steel substrates using an ambient temperature blast coating technique known as CoBlast. The process uses a coincident stream of an abrasive blast medium and coating medium particles to modify the substrate surface. The hypothesis for the high bond strength is that the abrasive medium roughens the surface while simultaneously disrupting the passivating oxide layer of the substrate, thereby exposing the reactive metal that then reacts with the coating medium. The aim of this study is to provide greater insight into the coating/substrate bonding mechanism by analysing the interface between a hydroxyapatite coating on both mild and stainless steel substrates. The coating adhesion was measured via a tensile test, and bond strengths of approximately 45 MPa were measured. The substrate/coating interface was examined using transmission electron microscopy and selected area diffraction. The analysis of the substrate/coating interface revealed the presence of ultrafine grains in both the coating and substrate at interface associated with deformation at the interface caused by particle impaction during deposition. The chemical reactivity resulting from the creation of these ultrafine grains is proposed to explain the high adhesive strength of CoBlast coatings.     

Spent Grain from Malt Whisky: Assessment of the Phenolic Compounds

In order to extract antioxidant phenolic compounds from spent grain (SG) two extraction methods were studied: the ultrasound-assisted method (US) and the Ultra-Turrax method (high stirring rate) (UT). Liquid to solid ratios, solvent concentration, time, and temperature/stirring rate were optimized. Spent grain extracts were analyzed for their total phenol content (TPC) (0.62 to 1.76 mg GAE/g SG DW for Ultra-Turrax pretreatment, and 0.57 to 2.11 mg GAE/g SG DW for ultrasound-assisted pretreatment), total flavonoid content (TFC) (0.6 to 1.67 mg QE/g SG DW for UT, and 0.5 to 1.63 mg QE/g SG DW for US), and antioxidant activity was measured using 2,2-diphenyl-2-picrylhydrazyl (DPPH) free radical (25.88% to 79.58% for UT, and 27.49% to 78.30% for UT). TPC was greater at a high stirring rate and high exposure time up to a certain extent for the Ultra-Turrax method, and at a high temperature for the ultrasound-assisted method. P-coumaric acid (20.4 ± 1.72 mg/100 SG DW for UT, and 14.0 ± 1.14 mg/100 SG DW for US) accounted for the majority of the phenolic found compounds, followed by rosmarinic (6.5 ± 0.96 mg/100 SG DW for UT, and 4.0 ± 0.76 mg/100 SG DW for US), chlorogenic (5.4 ± 1.1 mg/100 SG DW for UT, and non-detectable for US), and vanillic acids (3.1 ± 0.8 mg/100 SG DW for UT, and 10.0 ± 1.03 mg/100 SG DW for US) were found in lower quantities. Protocatechuic (0.7 ± 0.05 mg/100 SG DW for UT, and non-detectable for US), 4-hydroxy benzoic (1.1 ± 0.06 mg/100 SG DW for UT, and non-detectable for US), and caffeic acids (0.7 ± 0.03 mg/100 SG DW for UT, and non-detectable for US) were present in very small amounts. Ultrasound-assisted and Ultra-Turrax pretreatments were demonstrated to be efficient methods to recover these value-added compounds.     

Eco friendly synthesis of fluorescent carbon dots for the sensitive detection of ferric ions and cell imaging

This study established a ferric ion (Fe³⁺) detection method as a result of the fluorescence quenching effect of Fe³⁺ on carbon dots (CDs). Specifically, we proposed, a green microwave synthesis route towards fluorescent CDs that requires only the brewer’s spent grain as starting materials. Transmission electron microscopy, X-ray diffraction, Fourier-transform infrared spectra and X-ray photoelectron spectroscopy were performed to investigate the CDs characteristic: morphology, size distribution, functional groups, and composition, respectively. The experimental results, which were run under optimal experimental conditions, indicated that the fluorescence intensity and concentration of Fe³⁺ were within the desired linear range (0.3–7 μM). The detection limit of this assay towards Fe³⁺ was 95 nM. The proposed method showed significant selectivity with respect to interfering ions. We evaluated the potential application of this method with tap water, lake water and fetal bovine serum as real samples. Additionally, the CDs could be served as superior bioimaging probes in Hela cells as a result of their excellent optical stability and good biocompatibility. In a word, the present study provides a new idea for CDs derived from the waste of agricultural products for detecting food or environmental contaminants and cell imaging.