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.     

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.     

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.     

结合公钥加密和关键字可搜索加密的加密方案

带关键字搜索的公钥加密(PEKS)是一种有用的加密原语，它允许用户将在加密数据上搜索的功能委托给不可信的第三方服务器，而不影响原始数据的安全性和隐私性。但是，由于缺乏对于数据的加密以及解密能力，PEKS方案不能单独进行使用，必须与标准的公钥加密方案(PKE)相结合。因此，Baek等人在2006年引入了一种新的加密原语，称为结合PKE和PEKS的加密方案(PKE+PEKS)，它同时提供了PKE和PEKS的功能。目前，已有文献提出了几种PKE+PEKS方案。然而，他们都没有考虑关键字猜测攻击的问题。本文提出一个新的高效且能够抵抗关键字猜测攻击的PKE+PEKS方案，与已有方案相比，该方案在性能上有很大的提升，并且在生成关键字和数据密文时，不需要使用双线性对，极大地降低了计算和存储成本。安全性分析表明，本文中所提出的方案能够满足密文隐私安全性、陷门不可区分性和抗关键字猜测攻击的安全性。效率分析表明，本分提出的方案更加高效。     

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.     

Developing social impact assessment guidelines in a pre-existing policy context

Few jurisdictions have translated internationally agreed social impact assessment (SIA) principles into statutory provisions. Governments and regulatory bodies tend to provide developers with high-level frameworks, or require that social impacts be ‘considered’, without specifying how this is to be done. In Australia, this lack of clarity leaves all parties uncertain about requirements for SIA. The New South Wales (NSW) Government’s 2017 release of the SIA guideline for State-significant mining, petroleum and extractive industry development represents an attempt to clarify requirements and provide guidance. In this paper, we describe the process of bringing this guideline to fruition from the perspective of being directly involved in its development, and highlight the challenges involved in integrating leading-practice principles into the state’s pre-existing policy framework. While the guideline represents a significant advance in policy-based SIA guidance, some aspects leave room for improvement. The real test of the guideline’s impact will lie in its influence on SIA practice in NSW, and ultimately in social outcomes for communities affected by resources projects.     

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。     

乐滩灌区输水隧洞穿合山煤矿采空区处理设计

分析了乐滩灌区工程北干渠溯河隧洞段长约1.06 km穿合山煤矿采空区的地质情况.借鉴高速公路煤矿采空区的成功处理经验,通过科学分析,对采空区变形和区域内覆岩的稳定性做了评价,论述了输水线路穿采空区段采取全充填压力注浆法的工程处理方法.     

浅析高校新校区选址主要影响因素

从政策、城市与区域规划、环境、文化及其传承因素、基础设施等方面探析了高校新校区选址有关的主要影响因素，以满足高等学校大规模的扩建要求，促进高等教育的发展。