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.     

keff uncertainty quantification and analysis due to nuclear data during the full lifetime burnup calculation for a small-sized prismatic high temperature gas-cooled reactor

To benefit from recent advances in modeling and computational algorithms,as well as the availability of new covariance data,sensitivity and uncertainty analyses are needed to quantify the impact of uncertain sources on the design parameters of small prismatic high-temperature gas-cooled reactors(HTGRs).In particular,the contribution of nuclear data to the keff uncertainty is an important part of the uncertainty analysis of small-sized HTGR physical calculations.In this study,a small-sized HTGR designed by China Nuclear Power Engineering Co.,Ltd.was selected for keff uncertainty analysis during full lifetime burnup calculations.Models of the cold zero power(CZP)condition and full lifetime burnup process were constructed using the Reactor Monte Carlo Code RMC for neutron transport calculation,depletion calculation,and sensitivity and uncertainty analysis.For the sensitivity analysis,the Contribution-Linked eigenvalue sensitivity/Uncertainty estimation via Track length importance Characterization(CLUTCH)method was applied to obtain sensitive infor-mation,and the"sandwich"method was used to quantify the keff uncertainty.We also compared the keff uncertainties to other typical reactors.Our results show that 235U is the largest contributor to keff uncertainty for both the CZP and depletion conditions,while the contribution of 239Pu is not very significant because of the design of low discharge burnup.It is worth noting that the radioactive capture reaction of 28Si significantly contributes to the keff uncer-tainty owing to its specific fuel design.However,the keff uncertainty during the full lifetime depletion process was relatively stable,only increasing by 1.12％owing to the low discharge burnup design of small-sized HTGRs.These numerical results are beneficial for neutronics design and core parameters optimization in further uncertainty prop-agation and quantification study for small-sized HTGR.     

基于IEC 60870-5-104协议的调度命令发送方法研究

对IEC 60870-5-104协议的调度命令进行了研究，提出了一种基于现有IEC 60870-5-104协议的调度命令发送新方法。此技术充分利用了IEC 60870-5-104协议的文件发送功能，通过远程终端单元（RTU）向电厂发送包含调度命令的文本文件。考虑到调度命令在电力系统和电力市场结算系统安全方面的重要性，将该方法应用在电网调度自动化 SCADA 系统中，可以实现交换数据的更高可用性。     

Novel energy-saving window coating based on F doped TiO2 nanocrystals with enhanced NIR shielding performance

To reduce the energy consumption of cooling in the hot summer days, searching for novel NIR shielding materials for buildings is of great value. In this report, monodispersed F doped TiO₂ nanocrystals with an average size of 8.6 nm were synthesized as novel solar shielding materials for energy-saving windows. All the products adopted an anatase TiO₂ structure. After doping of F ions, the morphology of TiO₂ was transformed from an irregular shape to a pseudospherical shape. The Raman shift and XPS depth analysis confirmed the successful doping of F⁻ ions into the lattice oxygen sites in the TiO₂ structure. The introduction of F⁻ ions generated free electrons and bulk Ti³⁺ in TiO₂ crystals, which activated a localized surface plasmon resonance (LSPR) absorption in the NIR region. Correspondingly, the NIR shielding performance of the TiO₂ films improved with increasing F doping amounts. The NIR shielding value of the films increased from 1.3% to 43.2% when the molar ratio of F to Ti increased from 0 to 0.3. The reason can be attributed to the enhanced NIR absorption induced by the increased electron concentration after doping of fluorine ions. The F–TiO₂ films showed superior visible transmittance (90.1–96.7%). Moreover, the F–TiO₂ films lowered the indoor temperature of the heat box by 5.3 °C in the thermal tests. Overall, the prepared F–TiO₂ nanocrystals show a great potential to be used for energy-saving windows.     

Influence of temperature on acoustic emission source location accuracy in underground structure

An acoustic emission (AE) experiment was carried out to explore the AE location accuracy influenced by temperature. A hollow hemispherical specimen was used to simulate common underground structures. In the process of heating with the flame, the pulse signal of constant frequency was stimulated as an AE source. Then AE signals received by each sensor were collected and used for comparing localization accuracy at different temperatures. Results show that location errors of AE keep the same phenomenon in the early and middle heating stages. In the later stage of heating, location errors of AE increase sharply due to the appearance of cracks. This provides some beneficial suggestions on decreasing location errors of structural cracks caused by temperature and improves the ability of underground structure disaster prevention and control.     

不同盐沼湿地类型脱氮除磷效能及影响因素分析

采用沉水植物表面流湿地(沉水组)、挺水植物表面流湿地(挺水组)和浮床湿地(浮床组)3种盐沼湿地对长江口近岸低污染水体进行脱氮除磷效能的研究。结果表明,HRT为3 d时,水组、挺水组、浮床组对NO3^--N的去除率在高温时段分别为79.9%±13.2%、71.8%±15.2%、77.2%±13.2%,中温时段分别为39.4%±13.7%、31.5%±8.5%、18.4%±16.6%,低温时段分别为15.6%±14.6%、19.7%±8.6%、2.%5±8.6%。沉水组和挺水组对TP的去除率受温度影响较小,分别为66.4%±32.4%、55.5%±29.4%;而浮床组除磷效果受温度影响较大。当HRT缩短为1.5 d时,3组湿地系统在高温时段仍可达到相近的脱氮除磷效果,在中低温时段脱氮除磷效果都有不同程度的下降。     

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.     

一种新型的室温快速固化胶黏剂的研制

本文开发了一种新型的方舱夹芯板用室温固化高强度环氧结构胶黏剂,验证了其物化特性、相关力学性能和环境适应性。结果表明此胶黏剂具有优良性能,可以满足方舱用大板胶黏剂的使用需求。     

Perception of Artificial Intelligence in Spain

This paper analyses the perception of Artificial Intelligence (AI) by individuals in Spain and the factors associated with it. It uses data from 6308 individuals from a 2018 Spanish survey. A binary logit regression model is formulated and estimated for the attitude towards robots and AI and its possible determinants. As main results are that a gender gap is detected, and that people have a negative attitude if they are not interested in scientific discoveries and technological developments and if AI and robots are not useful at work.