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51.
Parks Conor D. Gaieb Zied Chiu Michael Yang Huanwang Shao Chenghua Walters W. Patrick Jansen Johanna M. McGaughey Georgia Lewis Richard A. Bembenek Scott D. Ameriks Michael K. Mirzadegan Tara Burley Stephen K. Amaro Rommie E. Gilson Michael K. 《Journal of computer-aided molecular design》2020,34(2):99-119
Journal of Computer-Aided Molecular Design - The Drug Design Data Resource (D3R) aims to identify best practice methods for computer aided drug design through blinded ligand pose prediction and... 相似文献
52.
The components of OLED encapsulation with hermetic sealing and a 1026-day lifetime were measured by PXI-1033. The optimal characteristics were obtained when the thickness of the TPBi layer was 20 nm. This OLED obtained a maximum luminance (Lmax) of 25,849 cd/m2 at a current density of 1242 mA/cm2, an external quantum efficiency (EQE) of 2.28%, a current efficiency (CE) of 7.20 cd/A, and a power efficiency (PE) of 5.28 lm/W. The efficiency was enhanced by Lmax 17.2%/EQE 0.89%/CE 42.1%/PE 41.9%. The CIE coordinates of 0.32, 0.54 were all green OLED elements with wavelengths of 532 nm. The shear strain and leakage test gave results of 16 kgf and 8.92 × 10−9 mbar/s, respectively. The reliability test showed that the standard of MIL-STD-883 was obtained. 相似文献
53.
Five common food preservatives were analyzed by capillary electrochromatography, utilizing a methacrylate ester-based monolithic capillary as separation column. In order to optimize the separation of these preservatives, the effects of the pore size of the polymeric stationary phase, the pH and composition of the mobile phase on separation were examined. For all analytes, it was found that an increase in pore size caused a reduction in retention time. However, separation performances were greatly improved in monolithic columns with smaller pore sizes. The pH of the mobile phase had little influence on separation resolution, but a dramatic effect on the amount of sample that was needed to be electrokinetically injected into the monolithic column. In addition, the retention behaviors of these analytes were strongly influenced by the level of acetonitrile in the mobile phase. An optimal separation of the five preservatives was obtained within 7.0 min with a pH 3.0 mobile phase composed of phosphate buffer and acetonitrile 35:65 v/v. Finally, preservatives in real commercial products, including cold syrup, lotion, wine, and soy sauces, were successfully determined by the methacrylate ester-based polymeric monolithic column under this optimized condition. 相似文献
54.
Sampling and analysis of volatile organics emitted from wastewater treatment plant and drain system of an industrial science park 总被引:2,自引:0,他引:2
Volatile organic compounds (VOCs) were monitored in the different sections of a wastewater treatment plant (WWTP), the outlet of both the WWTP and rainfall water, and the downstream of the WWTP joining the river in the area or vicinity of an industrial science park located in Hsinchu, Taiwan. Levels of VOCs were determined by collecting air samples over several sampling points and analyzed using gas chromatography. Among VOCs identified in the drainage and effluent system in each season, acetone, isopropanol (IPA) and dimethyl sulfide (DMS) were the major emission species and maximum concentrations were 400.4, 22.8 and 641.2 ppbv, respectively. The ambient air and wastewater sample analysis from neighboring wastewater streams identified pollutants being discharged from unaccounted sources other than the industrial park. According to the 24 h semi-continuous monitoring data (27/7/2002-29/7/2002), the total VOC concentration was an average of 93 ppbv (acetone contributed ∼78%) with a dramatic variation during the day and night. The emission rate of measured VOCs estimated using fixed box model projected an average of 2-4 μg m−2 h−1) during the day and 9-17 μg m−2 h−1 during the night. In addition, the isopleth maps show that the acetone and DMS emissions influence adversely the nearby residential area located at less than 100 m downwind from the plant. Eventually, based on this study, an on-line monitoring and alerting system could be built for a long-term performance, and with regular information on the varying pollutants over time construction of a green strategy and creation of a sustainable environment can be achieved. 相似文献
55.
Measurement of non-methane hydrocarbons in Taipei city and their impact on ozone formation in relation to air quality 总被引:1,自引:0,他引:1
Air pollutants data from semi-continuous measurements at multiple sampling sites in Taipei metropolitan area of Taiwan was obtained by collecting air samples in canisters. The hydrocarbon composition was determined by using GC/MS and GC/FID. The air samples were pre-concentrated onto glass beads prior to separation by PLOT and DB-1 columns of GC. The method showed detection limit of <1 ppb and relative standard deviation in the range of 5-30% for different compounds. Aromatic hydrocarbons (toluene, benzene, etc.) and aliphatic hydrocarbons (ethylene, acetylene, propane, etc.) were correlated primarily to determine the source of emission. The estimated hydrocarbons were ranked according to their abundance and photochemical reactivity. The criteria pollutants, ozone and NO2 were measured by UV-differential optical absorption spectroscopy (UV-DOAS), and were utilized to determine the relative importance of non-methane hydrocarbons (NMHC) and significant contribution of NO2 in limiting ozone formation. The obtained results suggest that ozone formation in Taipei city is probably limited by the supply of non-methane hydrocarbons. The concentration profile of targeted pollutants was compared to other metropolitan areas to determine air quality and the pollutant sources. 相似文献
56.
Kariate Sudhakara Prasad A. B. Arun P. D. Rekha Chiu‐Chung Young Jen‐Lin Chang Jyh‐Myng Zen 《Electroanalysis》2009,21(14):1646-1650
Aerobically grown Shewanella sp. bacterial suspension drop‐coated on a disposable screen‐printed carbon electrode was found to possess electroactivity without the aid of redox mediator. Cyclic voltammetric studies revealed the characteristics of a mixed diffusion adsorption‐controlled electrochemical process for direct electron transfer at the bacteria‐modified electrode. Both FE‐SEM and ATR FT‐IR experiments were carried out to investigate the surface characteristics. The electroanalytical applicability was further demonstrated for electrocatalytic reduction of arsenite, hydrogen peroxide and nitrite. Low cost and very simple manufacturing procedure allow for the proposed bacterial sensor to be applied as disposable devices. 相似文献
57.
On a lattice with 2+1-flavor dynamical domain-wall fermions at the physical pion mass,we calculate the decay constants of D_s* , D* ,and φ .The lattice size is 48^3×96 ,which corresponds to a spatial extension of -5.5 fm,with a lattice spacing of a\approx a≈0.114 fm.For the valence light,strange,and charm quarks,we use overlap fermions at several mass points close to their physical values.Our results at the physical point are fD=213(5) MeV, fDs=249(7) MeV, fD*=234(6) MeV, fDs*=274(7) MeV,and fDs=241(9) MeV.The couplings of D* and D_s* to the tensor current( fVT )can be derived from ratios fD*^T/fD*=0.91(4) and fDs*^T/fDs*=0.92(4) ,respectively,which are the first lattice quantum chromodynamics(QCD)results.We also obtain ratios fD*/fD=1.10(3) and fDs*/fDs=1.10(4) ,which reflect the size of heavy quark symmetry breaking in charmed mesons.Ratios fDs/fD=1.16(3) and fDs*/fD*=1.17(3) can be taken as a measure of SU(3)flavor symmetry breaking. 相似文献
58.
The role of Al5Ti3 and h-Al2Ti long-period superstructures on the plastic properties of TiAl at room temperature is investigated on five single crystals with aluminium content comprised between 54.7 at.%, and 62.5 at.%. After annealing at 1200°C for 1?h, the Al5Ti3 superstructure develops in the L10 (γ) matrix upon increasing Al concentration except for Ti–62.5 at.%Al where h-Al2Ti substitutes for Al5Ti3. The CRSS for <110]{111} first increases abruptly with the development of the Al5Ti3-type ordering. Then, the CRSS reaches a plateau at which dislocations assemble in groups of four to prevent extra anti-phase boundary (APB) from being engendered during glide throughout the Al5Ti3 phase. In Ti–62.5 at.%Al, the CRSS for ordinary slip further increases upon the precipitation of h-Al2Ti in the L10 phase, whereas it decreases when the crystal is fully transformed into single-phased Al5Ti3. <101] superlattice dislocations are primarily activated under both the [210] and [1?1?8.6] load orientations irrespective of the Al concentration, but the dislocation microstructure strongly depends on orientation as well as on the degree of Al5Ti3 ordering. In the [210] orientation, the frequency of the decomposition of <101] dislocations into 1/2<110] and 1/2<112] dislocations decreases abruptly with the development of Al5Ti3. This is interpreted in terms of the increased difficulty to move ordinary dislocations. Under the [1?1?8.6] orientation, the density of faulted dipoles diminishes remarkably with the development of Al5Ti3. This is consistent with the transformation of the low energy extrinsic stacking fault of the L10 phase into a higher energy complex extrinsic stacking fault. 相似文献
59.
Reagen Ying‐Tai Su Li‐Ko Chiu Shan‐Wei Weng Ying‐Shiun Chou Raymond Chien‐Chao Tsiang 《Journal of Polymer Science.Polymer Physics》2012,50(4):280-288
White polymeric light‐emitting diode (WPLED) based on a single polymer, poly(3‐hexylthiophene‐alt‐9,9‐dioctylfluorene) (PTAF), has been successfully demonstrated. This conjugated alternating copolymer, PTAF, comprises 50 mol % of 3‐hexylthiophene which is an orange‐red color chromophore and 50 mol % 9,9‐dioctylfluorene which is a bluish‐green color chromophore. It was synthesized by Suzuki cross‐coupling reaction and has a molecular weight of 15,021 and polydispersity of 1.36. Nanocomposite consisting PTAF and graphene nanosheets enhances the optoelectronic properties and the device fabricated with a configuration of ITO/PEDOT:PSS/(PTAF + 1% graphene)/Ca/Al shows two‐color white electroluminescence with CIE 1931 coordinates of (0.28, 0.34). The white luminescence from a single polymer affords the WPLED device a simple structure and low fabrication cost. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2011 相似文献
60.
We present in this paper a finite difference solver for Maxwell's equations in non‐staggered grids. The scheme formulated in time domain theoretically preserves the properties of zero‐divergence, symplecticity, and dispersion relation. The mathematically inherent Hamiltonian can be also retained all the time. Moreover, both spatial and temporal terms are approximated to yield the equal fourth‐order spatial and temporal accuracies. Through the computational exercises, modified equation analysis and Fourier analysis, it can be clearly demonstrated that the proposed triple‐preserving solver is computationally accurate and efficient for use to predict the Maxwell's solutions. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献