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.     

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。     

Industry 4.0: a supply chain innovation perspective

The Fourth Industrial Revolution – also known as Industry 4.0 (i4.0) – comprises the digitalisation of the industrial sector. This paper uses the theoretical lens of supply chain innovation (SCI) to investigate the implications of i4.0 on supply chain management. For these purposes, the method of structured content analysis is applied to more than 200 use cases of i4.0-enabled SCI introduced by both established and startup companies. i4.0-enabled SCI manifests along three dimensions: process, technology, and business architecture. The key findings of this study can be summarised as follows: first, i4.0-enabled SCI extends the initial focus on productivity improvements in SC processes towards scalability and flexibility. Second, extant i4.0 solutions rely mostly on analytics and smart things while omitting smart people technology and the human-centric approach associated with the i4.0 paradigm. Third, established companies adopt i4.0 merely to sustain their existing business architectures while startup companies radically change their operating models, relying heavily on data analytics and the platform economy. Consequently, established companies pursue a problem-driven, engineering-based approach to SCI while startup companies follow an ‘asset-light’, business-driven approach. Lastly, there are two distinct approaches to digitalising operational SC processes: platform-based crowdsourcing of standard processes and on-demand provision of customised services.     

生产信息管理系统关键技术研究

根据公司生产控制系统现状和发展需要,分析和探讨建立公司生产信息管理系统(PIMS)的软硬件基本构成和主要方法,并对以隔离网关、实时数据库、能源计量管理等为基础的生产信息管理系统关键技术进行研究和测试。     

南水北调中线工程受水区二期需调水量预测研究

2002年12月国务院批复了《南水北调工程总体规划》，明确中线工程分两期建设。目前，一期工程已经通水。近年来，随着社会经济的快速发展，受水区的人口、生产规模、节水水平、人们对环境的要求都发生了变化，因此有必要根据新的情况对受水区的用水需求重新预测。分析了城市化发展和城镇用水变化的新形势，依据流域、区域水资源规划成果，提出了中线二期工程受水区需调水量，并与《南水北调中线工程规划》提出的二期需调水量进行对比，以供各方参考。