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1.
Dr. Laurent David Dr. Mark Wenlock Dr. Patrick Barton Dr. Andreas Ritzén 《ChemMedChem》2021,16(17):2669-2685
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 Å2 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 Poct-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. 相似文献
2.
《Ceramics International》2021,47(20):28203-28209
Vanadium carbide (VC) as excellent ceramic and functional material is usually prepared by carbothermal reduction of V2O5 which must be extracted from a typical V slag by complex processes. Pollutants, such as ammonia-nitrogen wastewater, NH3 and CO2 are inevitably discharged. A novel and green method for VC preparation was proposed by one-step co-electrolysis of soluble NaVO3 and CO2 in molten salt. It was found that VC with high purity was easily obtained by reducing electrolysis temperature and CO2 flow rate to 600 °C and 10 mL min−1 at 3.0 V. Besides VC with particles and layered stacking structure in products, a small amount of carbon and oxygen elements existed. The atomic percentage contents of C, V, and O elements in VC were about 50.0%, 44.5% and 3.8%, respectively. During electrolysis, CO32− and VO3− was reduced at about −0.55 V (vs. Ag/AgCl) and −1.38 V (vs. Ag/AgCl), respectively. CO32− ions were more easily reduced than VO3−, and was firstly reduced to CO22− and then converted to C. Then, VC was prepared by two routes from CO2 and NaVO3. One route is that VO3− ions are firstly electroreduced to VO2− ions and then are further electroreduced to VC with C. Another route is that VO3− ions are electroreduced to V which in-situ reacted with C to VC. Both VO3− and CO32− ions are electroreduced by two-step process. In final, VC is in-situ deposited on cathode. It provides a novel and green way to prepare VC and also achieves the high value-added utilization of vanadium slag and CO2. 相似文献
3.
4.
Krzysztof M. Tokarz Wojciech Wesoowski Barbara Tokarz Wojciech Makowski Anna Wysocka Roman J. Jdrzejczyk Karolina Chrabaszcz Kamilla Malek Anna Kostecka-Gugaa 《International journal of molecular sciences》2021,22(2)
Grass pea (Lathyrus sativus) is a leguminous plant of outstanding tolerance to abiotic stress. The aim of the presented study was to describe the mechanism of grass pea (Lathyrus sativus L.) photosynthetic apparatus acclimatisation strategies to salinity stress. The seedlings were cultivated in a hydroponic system in media containing various concentrations of NaCl (0, 50, and 100 mM), imitating none, moderate, and severe salinity, respectively, for three weeks. In order to characterise the function and structure of the photosynthetic apparatus, Chl a fluorescence, gas exchange measurements, proteome analysis, and Fourier-transform infrared spectroscopy (FT-IR) analysis were done inter alia. Significant differences in the response of the leaf and stem photosynthetic apparatus to severe salt stress were observed. Leaves became the place of harmful ion (Na+) accumulation, and the efficiency of their carboxylation decreased sharply. In turn, in stems, the reconstruction of the photosynthetic apparatus (antenna and photosystem complexes) activated alternative electron transport pathways, leading to effective ATP synthesis, which is required for the efficient translocation of Na+ to leaves. These changes enabled efficient stem carboxylation and made them the main source of assimilates. The observed changes indicate the high plasticity of grass pea photosynthetic apparatus, providing an effective mechanism of tolerance to salinity stress. 相似文献
5.
《Advanced Powder Technology》2022,33(8):103602
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 ζp’ thinly deposited on the filter surface, and the true resistance coefficient inside the filter media itself ζf’. 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 ζp’ decreased as the pulse-jet pressure increased; however, the true resistance coefficient inside the filter media itself ζf’ 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. 相似文献
6.
Ahmad Reza Abbasian Alireza Mahvary Shahram Alirezaei 《Ceramics International》2021,47(17):23794-23802
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. 相似文献
7.
《Ceramics International》2022,48(15):21951-21960
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. 相似文献
8.
Tadeusz Zając Agnieszka Klimek-Kopyra Ryszard Mazurek Andrzej Oleksy Jacek Strojny 《Journal of Natural Fibers》2020,17(8):1199-1211
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. 相似文献
9.
采用水溶液聚合法制备了低分子量聚丙烯酸钾(PAAK),并作为新型消焰剂加入单基发射药中。通过火焰原子吸收光谱法测试了PAAK中钾的含量;用乌氏黏度计测定了特性黏度;采用DSC法研究不同pH值的PAAK与硝化棉(NC)的相容性;利用充氮氧弹法对添加PAAK、硝酸钾KNO3、硫酸钾K2SO4的单基发射药的燃烧残渣进行了对比研究。结果表明,合成的PAAK中,钾的质量分数为15.21%,相对分子量在3 000左右,有利于和NC均匀混合,且在中性或微碱性(pH=7.0~7.5)的情况与NC相容性良好。与传统的KNO3、K2SO4消焰剂相比,PAAK能够和NC均匀混合,制备均质透明的单基发射药;PAAK发射药的燃烧残渣最少,占发射药质量的0.18%。 相似文献
10.
摘要:为了研究300M超高强钢在中性盐雾环境中的腐蚀行为及腐蚀机制,采用失重法,宏观、微观腐蚀形貌分析,三维表面轮廓分析及电化学分析的研究方法,来表征腐蚀实验现象并进行分析。结果表明:300M超高强钢在中性盐雾环境中的腐蚀产物为FeOOH、Fe2O3、Fe(OH)3和Fe3O4;腐蚀速率随着腐蚀时间逐渐降低,腐蚀后期(72h)腐蚀速率降低50%;腐蚀初期以点蚀为主,点蚀坑通过横向扩展,逐渐发展为后期的均匀腐蚀,腐蚀表面形貌呈沟壑状;外腐蚀层对基体的保护能力很弱,Cr元素在锈层靠近基体的一侧偏聚使内腐蚀层具有一定的抗腐蚀性。 相似文献