Designing optical glasses by machine learning coupled with a genetic algorithm

Engineering new glass compositions have experienced a sturdy tendency to move forward from (educated) trial-and-error to data- and simulation-driven strategies. In this work, we developed a computer program that combines data-driven predictive models (in this case, neural networks) with a genetic algorithm to design glass compositions with desired combinations of properties. First, we induced predictive models for the glass transition temperature (T_g) using a dataset of 45,302 compositions with 39 different chemical elements, and for the refractive index (n_d) using a dataset of 41,225 compositions with 38 different chemical elements. Then, we searched for relevant glass compositions using a genetic algorithm informed by a design trend of glasses having high n_d (1.7 or more) and low T_g (500 °C or less). Two candidate compositions suggested by the combined algorithms were selected and produced in the laboratory. These compositions are significantly different from those in the datasets used to induce the predictive models, showing that the used method is indeed capable of exploration. Both glasses met the constraints of the work, which supports the proposed framework. Therefore, this new tool can be immediately used for accelerating the design of new glasses. These results are a stepping stone in the pathway of machine learning-guided design of novel glasses.     

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.     

我国水-能源-粮食耦合关系及影响因素

为缓解我国水、能源和粮食资源紧张问题，促进资源可持续利用，构建水-能源-粮食系统，利用耦合协调度模型对我国的30个省（自治区、直辖市）进行测算,并利用空间杜宾模型分析主要影响因素。结果表明：2003—2017年，我国能源、粮食评价[JP]指数高于水资源评价指数，系统综合评价指数逐年递增；大部分省份耦合协调度处于初级协调水平且呈现逐年上升的态势，个别省份耦合协调度濒临失调；耦合协调度空间自相关性较强，虽有明显波动，但是呈现逐年加强的态势；影响耦合协调度的主要因素有从业人口数、固定资产投资额、人均生产总值、人口总数、[JP]文盲人口占比、工业污染排放、城镇化。     

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.     

Structure,stability and optical parameters of cobalt zinc borate glasses

In this study, the impact of cobalt oxide (CoO) on the structure, stability, linear and nonlinear optical parameters of B₂O₃–Na₂O–ZnO glasses was scrutinized. A series of glass system (ZnCoNaB-glasses) was successfully prepared through the melt quenching approach. Optical absorbance, reflectance, transmittance and FTIR spectroscopy were performed for all ZnCoNaB-glasses. The FTIR results showed that the BO₄ units are enhanced while nonbridging oxygens are decreased with further CoO addition. Furthermore, ZnO exists as four-coordinated [ZnO₄] units and these units decreased with further doping of CoO. These structural variations produce a decreasing impact in Urbach energy and nonlinear refractive index, meanwhile enhance the glass stability. Further, the metallization criterion (M) values indicate that our glass samples can be used for a new generation of nonlinear optical glasses. The preceding results can predict that the investigated ZnCoNaB-glasses will be utilized in versatile applications; especially optical switching and computing.     

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.     

Improved error performance for generalised spatial modulation with enhanced spectral efficiency

The existing analytical average bit error rate (ABER) expression of conventional generalised spatial modulation (CGSM) does not agree well with the Monte Carlo simulation results in the low signal‐to‐noise ratio (SNR) region. Hence, the first contribution of this paper is to derive a new and easy way to evaluate analytical ABER expression that improves the validation of the simulation results at low SNRs. Secondly, a novel system termed CGSM with enhanced spectral efficiency (CGSM‐ESE) is presented. This system is realised by applying a rotation angle to one of the two active transmit antennas. As a result, the overall spectral efficiency is increased by 1 bit/s/Hz when compared with the equivalent CGSM system. In order to validate the simulation results of CGSM‐ESE, the third contribution is to derive an analytical ABER expression. Finally, to improve the ABER performance of CGSM‐ESE, three link adaptation algorithms are developed. By assuming full knowledge of the channel at the receiver, the proposed algorithms select a subset of channel gain vector (CGV) pairs based on the Euclidean distance between all CGV pairs, CGV splitting, CGV amplitudes, or a combination of these.