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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
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《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
5.
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
6.
《International Journal of Hydrogen Energy》2022,47(12):7600-7623
In this paper, a salinity gradient solar pond (SGSP) is used to harness the solar energy for hydrogen production through two cycles. The first cycle includes an absorption power cycle (APC), a proton exchange membrane (PEM) electrolyzer, and a thermoelectric generator (TEG) unit; in the second one, an organic Rankine cycle (ORC) with the zeotropic mixture is used instead of APC. The cycles are analyzed through the thermoeconomic vantage point to discover the effect of key decision variables on the cycles’ performance. Finally, NSGA-II is used to optimize both cycles. The results indicate that employing ORC with zeotropic mixture leads to a better performance in comparison to utilizing APC. For the base mode, unit cost product (UCP), exergy, and energy efficiency when APC is employed are 59.9 $/GJ, 23.73%, and 3.84%, respectively. These amounts are 47.27 $/GJ, 29.48%, and 5.86% if ORC with the zeotropic mixture is utilized. The APC and ORC generators have the highest exergy destruction rate which is equal to 6.18 and 10.91 kW. In both cycles, the highest investment cost is related to the turbine and is 0.8275 $/h and 0.976 $/h for the first and second cycles, respectively. In the optimum state the energy efficiency, exergy efficiency, UCP, and H2 production rate of the system enhances 42.44%, 27.54%,15.95%, and 38.24% when ORC with the zeotropic mixture is used. The maximum H2 production is 0.47 kg/h, and is obtained when the mass fraction of R142b, LCZ temperature, pumps pressure ratio, generator bubble point temperature are 0.603, 364.35 K, 2.12, 337.67 K, respectively. 相似文献
7.
在80 MHz~1 GHz频段,单个功率管输出功率能达到100 W以上,为研制输出功率400 W的功率放大器,文中设计了四路功率合成器。该合成器需要实现功率容量大、工作频带宽、体积小的设计目标。在功率容量方面,文中采用悬置带状线结构,其功率容量远远大于微带线结构;在工作频带方面,采用切比雪夫九节阻抗变换器,将工作带宽拓宽为80 MHz~1 GHz;在体积方面,文中合成器的功率合成部分采用Y型节级联实现四路功率合成,阻抗变换部分采用切比雪夫阻抗变换器进行阻抗变换,该结构相较于磁环巴伦功率合成器,不但具有损耗小、平坦度高的优点,而且通过将阻抗变换器设计成曲折的形状,进一步缩小了合成器体积。仿真与实测结果显示该合成器在80 MHz~1 GHz范围内还具有较高的平坦度,合成效率可达90%以上。 相似文献
8.
《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
9.
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
10.
Yasoub Eghbali Mahmoud Ferdosizade Naeiny 《International Journal of Communication Systems》2020,33(14)
In this paper, an off‐grid direction of arrival (DoA) estimation method is proposed for wideband signals. This method is based on the sparse representation (SR) of the array covariance matrix. Similar to the time domain DoA estimation methods, the correlation function of the sources was assumed to be the same and known. A new measurement vector is obtained using the lower‐left triangular elements of the covariance matrix. The DoAs are estimated by quantizing the entire range of continuous angle space into discrete grid points. However, the exact DoAs may be located between two grid points; therefore, this estimation has errors. The accuracy of DoA estimation is improved by the minimization of the difference between the new measurement vector and its estimated values. Simulation results revealed that the proposed method can enhance the DoA estimation accuracy of wideband signals. 相似文献