Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Influence of pulse-jet cleaning pressure on performance of compact dust collector with pleated filter operated in clean-on-time mode

To operate a bag filter continuously, pulse-jet cleaning of dust particles from the filter medium is commonly required, and the pulse-jet pressure significantly affects the filter performance. In this study, the accumulation structure of residual dust particles inside and on the surface of a filter medium at different pulse-jet pressures was investigated by constructing a simple model, and the influence of the dust structure on the filter performance was clarified. Using a simple model, we determined the effective ratio of filtration area β, which represents the ratio of the filterable area to the total filtration area, the true resistance coefficient due to the primary dust layer ζ_p’ thinly deposited on the filter surface, and the true resistance coefficient inside the filter media itself ζ_f’_. The effective ratio of filtration area β decreased with operation time for all pulse-jet pressures; however, it maintained a high value when the pulse-jet pressure was high. The validity of β analyzed by the model was verified using two different methods, and the results showed good agreement, indicating that the model is effective in identifying real conditions. The true resistance coefficient due to the primary dust layer ζ_p’ decreased as the pulse-jet pressure increased; however, the true resistance coefficient inside the filter media itself ζ_f’ was the highest at 0.5 MPa. In addition, the dust collection efficiency was different at each pulse-jet pressure, which was considered to be caused by the difference in the dust particle accumulation structure.     

胶莱盆地南部大盛群、王氏群的划分与对比

胶莱盆地在胶东半岛地质构造及造山带研究中占有重要地位,其巨厚的白垩系陆相沉积是石油系统多年的研究目标。胶莱盆地南部白垩纪的岩石地层序列较其北部更为复杂,其认识几经反复,其中尤以大盛群与王氏群和莱阳群的部分单位的关系为甚。本次工作通过详细对比其沉积层序、相互关系、古生物组合、岩石学特征及同位素年龄等因素,认为大盛群与王氏群属同一沉积层序,沉积基底相同、沉积环境相似、古生物群落时代一致,二者具有同时代、同沉积相、同岩石组合的一致性,应是一套地层,建议今后使用统一地层名称。     

Salt-assisted solution combustion synthesis of NiFe2O4: Effect of salt type

The effects of three types of salt including NaF, KCl, and NaCl on the properties of NiFe₂O₄ nanoparticles using salt-assisted solution combustion synthesis (SSCS) have been investigated. The synthesized powders were evaluated by SEM, TEM, FTIR, XRD, and VSM analysis. Also, the specific surface area (SSA), as well as size distribution and volume of the porosities of NiFe₂O₄ powders were determined by the BET apparatus. The visual observations showed that the intensity and time of combustion synthesis of nanoparticles have been severely influenced by the type of salt. The highest crystallinity was observed in the synthesized powder using NaCl. The SSA has also been correlated completely to the type of salt. The quantities of SSA was achieved about 91.62, 64.88, and 47.22 m²g^-1 for the powders synthesized by KCl, NaCl, and NaF respectively. Although the magnetic hysteresis loops showed the soft ferromagnetic behavior of the NiFe₂O₄ nanoparticles in all conditions, KCl salt could produce the particles with the least coercivity and remanent magnetization. Based on the present study, the salt type is a key parameter in the SSCS process for the preparation of spinel ferrites. Thermodynamic evaluation also showed that the melting point and heat capacity are important parameters for the proper selection of the salt.     

High-surface-area mesoporous silica-yttria-zirconia ceramic materials prepared by coprecipitation method ― the role of silicon

A high surface area is one of desired properties for yttria-zirconia (Y₂O₃–ZrO₂) ceramic materials given their catalytic applications. The objective of this study is to develop high-surface-area Y₂O₃–ZrO₂ materials by silicon (Si) modification and investigate the role of Si. Si-modified yttrium-zirconium hydroxides were prepared via a one-step precipitation process and calcined at 800 or 950 °C to form Si-modified Y₂O₃–ZrO₂ (denoted as SiO₂–Y₂O₃–ZrO₂) materials containing 0-20 wt% Si as SiO₂. These hydroxides or materials were characterized by ²⁹Si NMR, XPS, TG-DSC, XRD, UV Raman, TEM, and N₂ physisorption measurements. Si species uniformly distributed in the hydroxides tended to be enriched on the material surface at high temperatures. These Si species dominated by the silicates blocked the migration of Y and Zr atoms, which resisted the crystallite growth of Y₂O₃–ZrO₂ components and reduced their crystallite size. Therefore, the SiO₂–Y₂O₃–ZrO₂ possessed a surface area of 59-112 m²/g after calcination at 950 °C for 9 h, which was significantly higher than that of the Y₂O₃–ZrO₂ (23 m²/g). This study may stimulate ideas for developing high-surface-area crystalline ceramic materials calcined at high temperatures.     

Crowding as an Agronomic Factor Determining the Development of Plants and the Productivity of Linseed (Linum usitatissimum L.)

ABSTRACT

Nine sowing densities of linseed were compared in a two-year experiment. Self-regulation of the density of a linseed stand resulted in a differentiated branching of the plants. The number of capsules on a linseed shoot, as well as seeds in the capsule, and the number of seeds from the shoot were highly varied from year to year, and there is even a stronger differentiation in the weight of 1000 seeds. Linear relationships were noted between the mass of seeds from the linseed plant and the number of capsules. The yield of linseed was affected by both factors. An increasing sowing rate reduced the seed yield from the shoot and the plant. At lower seeding rates, the lateral shoots contributed in the seeds yield of the plant to a higher degree compared to the main ones.     

Ni2V2O7 dandelion microsphere for a high-performance electrocatalyst in water splitting

Water splitting is an effective way to produce hydrogen to solve the energy crisis problem, and inorganic metal compounds are widely used in electrocatalysis field due to efficient hydrogen evolution reaction (HER). Herein, we synthesize Ni₂V₂O₇ dandelion microsphere from nickel nitrate and vanadium pentoxide by “one-step hydrothermal” way, which exhibits large specific surface area of 102.74 m² g⁻¹. The as-prepared Ni₂V₂O₇ microsphere shows good electrocatalysis performances including OER overpotential of 358 mV and good stability, as well as HER overpotential of 195 mV. Furthermore, the Ni₂V₂O₇ microsphere electrode is assembled to Ni₂V₂O₇ microsphere//Ni₂V₂O₇ microsphere system, showing the water splitting voltage of 1.50 V at 10 mA cm⁻² by two-electrode method, which is much lower than those of commercial RuO₂//Pt/C system and most of spinel oxides electrocatalysts. Our work opens up a new and facile avenue for fabricating inorganic microsphere electrocatalyst in hydrogen production field.     

碳酸盐岩岩溶储层多井评价方法及地质应用

多井评价是建立在单井精细解释对比分析基础上的预测储层及含油气性平面分布规律的技术方法,而常规测井资料无法区分碳酸盐岩岩溶储层,因而利用多井评价结果确定岩溶发育程度在平面上的分布规律就显得十分重要。为此,在岩心标定成像测井的基础上,对四川盆地高石梯—磨溪地区15口井的成像测井岩溶发育特征进行分析,建立了中二叠统茅口组岩溶发育各分带的标准成像图版,利用交会图及直方图分析各分带的常规测井响应特征,在此基础上形成了电成像测井刻度常规测井识别岩溶发育带的新方法。研究结果表明:①高石梯—磨溪地区茅口组岩溶带自上而下可划分为风化壳残积带、垂直渗流岩溶带、水平潜流岩溶带以及受岩溶作用较弱的基岩;②风化壳残积带在成像测井图像显示为"暗—亮—暗"条带状模式,垂直渗流岩溶带为垂直线状与暗色斑状组合模式,水平潜流岩溶带为水平线状—层状与斑状组合模式,基岩整体显示为亮色块状模式偶见线状或斑状特征;③有效储层主要发育在垂直渗流带和水平潜流带的顶部;④该区茅口组岩溶发育主要受裂缝发育控制,而裂缝发育又与断层关系密切。结论认为,该新方法对碳酸盐岩岩溶储层的多井评价具有普遍适用性,为四川盆地中二叠统风险探井的部署提供了技术支撑。     

基于新型光纤的传输技术探讨

随着互联网的高速发展，引发了网络流量、电信骨干网流量急速增长，使得网络容量的提升迫在眉睫。目前，100G 系统已经商用，超100G系统能够更有效地解决流量和网络带宽持续增长带来的压力，本文主要介绍新型单模光纤的特性以及探讨基于新型单模光纤的传输技术。