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排序方式: 共有10000条查询结果,搜索用时 15 毫秒
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.
E.N. Lysenko V.A. Vlasov A.V. Malyshev E.A. Sheveleva A.P. Surzhikov 《Ceramics International》2021,47(17):23935-23941
The effect of dry and wet ball milling of LiFe5O8 ferrite powder on the microstructure and electromagnetic properties of ferrite ceramics was studied using XRD analysis, scanning electron microscopy, dilatometry, thermogravimetry, calorimetry, and measurement of specific magnetization and electrical resistance. The sintering temperature was 1050 °C; the sintering time was 2 h. It was found that ferrite fabricated from dry-milled powder exhibits an ordered α-LiFe5O8 phase with bulk density of 91%. Its saturation magnetization and Curie temperature are 55 emu/g and 628°С, respectively. Specific electrical resistance is 4?106 Ω cm. Wet milling in isopropyl alcohol causes formation of a disordered β-LiFe5O8 phase. Ceramics produced by this method shows higher bulk density (97%) and low porosity, and an order of magnitude lower resistivity. Its saturation magnetization and Curie temperature are 51 emu/g and 607°С, respectively. 相似文献
3.
High dielectric constant of NiFe2O4–LaFeO3 nanocomposite: Interfacial conduction and dielectric loss
《Ceramics International》2021,47(24):34278-34288
Materials exhibiting colossal dielectric constant are the most sought-after materials due to their variety of applications in various electronics industries. NiFe2O4 and LaFeO3 belonging to the spinel and perovskite structures, respectively, were coupled into a nanocomposite by adapting a one-pot sol-gel synthesis. The ratio of NiFe2O4:LaFeO3 was varied and the synthesized materials were studied for their dielectric behaviors. Interestingly, among the samples studied, the nanocomposite with the ratio of 1:2 of NiFe2O4–LaFeO3 exhibited a high dielectric constant value of 10390 at a frequency of 1 kHz with a several-fold increase in conductivity. The high conductivity resulted in a high dielectric loss. The origin of such a high dielectric constant and loss have been attributed to the Maxwell-Wagner type space charge polarization arising from the microstructure that consists of large and continuous grain boundaries, and the conducting phase at the interface, respectively. 相似文献
4.
《Ceramics International》2021,47(20):28557-28565
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. 相似文献
5.
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.
N. Clament Sagaya Selvam Lijie Du Bao Yu Xia Pil J. Yoo Bo You 《Advanced functional materials》2021,31(12):2008190
Electroreduction of small molecules such as H2O, CO2, and N2 for producing clean fuels or valuable chemicals provides a sustainable approach to meet the increasing global energy demands and to alleviate the concern on climate change resulting from fossil fuel consumption. On the path to implement this purpose, however, several scientific hurdles remain, one of which is the low energy efficiency due to the sluggish kinetics of the paired oxygen evolution reaction (OER). In response, it is highly desirable to synthesize high-performance and cost-effective OER electrocatalysts. Recent advances have witnessed surface reconstruction engineering as a salient tool to significantly improve the catalytic performance of OER electrocatalysts. In this review, recent progress on the reconstructed OER electrocatalysts and future opportunities are discussed. A brief introduction of the fundamentals of OER and the experimental approaches for generating and characterizing the reconstructed active sites in OER nanocatalysts are given first, followed by an expanded discussion of recent advances on the reconstructed OER electrocatalysts with improved activities, with a particular emphasis on understanding the correlation between surface dynamics and activities. Finally, a prospect for clean future energy communities harnessing surface reconstruction-promoted electrochemical water oxidation will be provided. 相似文献
8.
Wan-Li Tan Dr. Chun Zhang Yang Li Dr. Kai Guo Dr. Xiao-Wei Gao Dr. Jun Wei Dr. Dong Yi Prof. Lin Pu Prof. Dr. Qin Wang 《ChemMedChem》2021,16(23):3569-3575
Forty samples of optically active falcarindiol analogues are synthesized by using the easily available C2 symmetric (R)- and (S)-1,1’-binaphth-2-ol (BINOL) in combination with Ti(OiPr)4, Zn powder and EtI. Their anticancer activities on Hccc-9810, HepG2, MDA-MB-231, Hela, MG-63 and H460 cells are assayed to elucidate their structure-activity relationships. These results showed that the falcarindiol analogue (3R,8S)- 2 i with the terminal double bond has the most potent anti-proliferation effect on Hccc-9810 cells with IC50 value of 0.46 μM. The falcarindiol analogue (3R,8S)- 2 i can induce obvious Hccc-9810 cell apoptosis in a concentration-dependent manner by Hoechst staining and flow cytometry analysis. The proposed mechanism suggests that the falcarindiol analogue (3R,8S)- 2 i increases LDH release and MDA content, and reduces the levels of SOD activity, which lead to the accumulation of oxidative stress and induce apoptosis in Hccc-9810 cells. 相似文献
9.
10.
《Ceramics International》2021,47(18):25177-25200
Porous TiO2-based catalysts have recently received remarkable attention in the field of energy conversion systems, including hydrogen/oxygen evolution reaction, oxygen/nitrogen reduction reaction, and photodegradation of pollutants owing to their unique structure, large surface area, and good chemical stability. In this report, we review existing research on porous TiO2-based catalysts for energy conversion systems during the past four years. First, the advantages of porous TiO2-based catalysts are introduced. Next, the synthetic approaches in developing porous TiO2-based catalysts are summarized. The different types of energy conversion systems based on porous TiO2-based catalysts are then presented. Finally, the challenges and future perspectives in synthesizing porous TiO2-based catalysts are discussed. 相似文献