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.     

乌兰矿采矿现状及技术应对方案

本文分析了乌兰矿投产前期采矿现状及存在的主要问题,针对该矿所处蒙古国经济落后、投资风险大的现实状况,为避免生产中断、规避投资风险,早日回收前期投资考虑,采取了双斜坡道开拓、全尾胶结充填、高端壁空场嗣后充填采矿、多中段组合式连续开采等系列技术应对方案。大大降低了一次性投资规模及投资风险,前期投资得以快速回笼的同时,矿山产能也充分释放,确保了矿山的持续稳定,取得了较好的经济和社会效益。为海外地下近地表矿体开采矿山规避投资风险提供了很好的技术方案借鉴。     

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.     

工业园区混合能源优化配置方法应用与实践

为了充分挖掘多能源之间的互补潜力,使工业园区混合能源系统的配置方式由传统粗放式转变为精确优化配置并降低系统配置方案的保守性,基于粒子群联合CPLEX求解算法对工业园区的系统配置和运行调度方案进行分析优化,并以某生物园区为例进行了实例分析,得到了目标函数下的最优设计方案和运行策略。仿真分析结果表明,优化配置方法的应用能够协调冷热电多种能源的混合利用,提升系统的综合经济性。同时,为工业园区能源供应项目的规划、设计提供参考性支撑,丰富设计手段。     

Flexible Distribution-Based Regression Models for Count Data: Application to Medical Diagnosis

Abstract

Data mining techniques have been successfully utilized in different applications of significant fields, including medical research. With the wealth of data available within the health-care systems, there is a lack of practical analysis tools to discover hidden relationships and trends in data. The complexity of medical data that is unfavorable for most models is a considerable challenge in prediction. The ability of a model to perform accurately and efficiently in disease diagnosis is extremely significant. Thus, the model must be selected to fit the data better, such that the learning from previous data is most efficient, and the diagnosis of the disease is highly accurate. This work is motivated by the limited number of regression analysis tools for multivariate counts in the literature. We propose two regression models for count data based on flexible distributions, namely, the multinomial Beta-Liouville and multinomial scaled Dirichlet, and evaluated the proposed models in the problem of disease diagnosis. The performance is evaluated based on the accuracy of the prediction which depends on the nature and complexity of the dataset. Our results show the efficiency of the two proposed regression models where the prediction performance of both models is competitive to other previously used regression models for count data and to the best results in the literature.