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.     

煤炭资源型城市转型模式研究：以徐州贾汪区为例

煤炭资源型城市为我国经济发展提供了重要的资源和能源支持,研究资源型城市转型的经验模式对调整区域经济结构、确保社会稳定和改善生态环境具有重要的实践意义。本文采用文献综述法和实证分析法,研究我国东部煤炭资源枯竭型城市转型所面临的共性难题,并以徐州贾汪区转型探索经历为例,总结城市转型的"徐州贾汪区模式",主要包括放大正向外部效应、长期坚持矿地融合、大力建设矿区社会生态系统恢复力三条路径。研究结果表明,煤炭城市转型发展的共性问题相互联系、相互影响,是一个系统性难题,必须引入系统性思维。我国东部矿区普遍人口密集,农业发达、沉陷积水是最主要的共性特征,煤炭开采产生的社会问题、经济问题、生态问题、环境问题基本相同,转型发展模式值得互鉴。     

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.     

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.     

基于改进D?Lite遗传算法路径规划研究

针对遗传算法在移动机器人路径规划中易产生早熟现象和收敛速度慢的问题,提出了改进的D~* Lite遗传算法。该算法将D~* Lite算法和遗传算法相结合,通过引入碰撞系数和可视检测技术以提高路径安全性,寻找最短路径。在遗传算法设计中加入动态调整交叉与变异概率,以解决算法在路径规划中因陷入局部最优值而不能到达目标点的问题。最后,通过实验仿真可知:与蚁群算法和免疫遗传算法相比,改进的D~* Lite遗传算法执行效率高,可以快速规划出全局最优路径。     

Strategic planning optimization for natural gas to liquid transportation fuel (GTL) systems

A strategic planning optimization model is proposed for a network of natural gas to liquids (GTL) systems, and it is solved using a rolling horizon strategy. The model formulation determines the strategic and tactical decisions of the GTL supply chain over a long time horizon. The decisions to build new GTL refineries may be made over the span of 30 years and their operations cover the span of 60 years. Multiple capacities of GTL refineries (i.e., 1, 5, 10, 50, and 200 thousand barrels per day) that produce gasoline, diesel, and kerosene commensurate to the United States demand ratio may exist in the network. The parameter inputs include the locations, availabilities, and prices of natural gas in the United States discretized by county, the delivery locations of fuel products, and the transportation costs of every input and output of the refinery, defined for each time period. Formulated as a large-scale mixed-integer linear optimization (MILP) model, the problem is solved using a rolling horizon strategy for tractability. Case studies on the state of Pennsylvania are presented for different planning schemes and their impact on the economic performance of the GTL network is discussed.     

无线传感器网络中移动sink节点的路径规划

在无线传感器网络中,大量感知数据汇集到sink节点的采集方法会导致sink节点附近的节点能量耗尽,造成能量空洞。针对该问题,利用移动的sink节点进行数据收集是一种解决方法,其中移动sink的路径规划成为一个重要的问题。提出了一个移动sink路径规划算法,将无线传感器中随机分布的节点划分为不同的子区域,寻找sink节点移动的最佳转向点,最终得到最优的移动路径,以实现无线传感器网络生命周期最大化。仿真实验表明,与现有方案相比,该算法能显著延长网络的生命周期。