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11.
Renny Mathew Karolina A. Uchman Lydia Gkoura Chris J. Pickard Maria Baias 《Magnetic resonance in chemistry : MRC》2020,58(11):1018-1025
A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated 1H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs. 相似文献
12.
Chao Liu Liying Wang Lin Yang Famei Wang Chunhong Xu Jingwei Lv Guanglai Fu Xianli Li Qiang Liu Haiwei Mu Tao Sun Paul K. Chu 《Physics letters. A》2019,383(25):3200-3206
A single-polarization filter comprising a gold-coated photonic crystal fiber based on surface plasmon resonance is designed and investigated. The pattern matching and coupled polarization characteristics analyzed by the full-vector finite element method (FEM) and losses at 1,540 nm are achieved to 1,016.01739 dB/cm (x-pol core mode) and 33.81917 dB/cm (y-pol core mode). The crosstalk (CT) value of the 1,540 nm band is ?853.12653 dB for fiber length and the bandwidth is 850 nm. The working wavelength of the filter ranges from 1,280 nm to 1,540 nm by varying the diameter of outer air holes (), the diameter of inner air holes (), the metal film thickness (t), as well as the liquid refractive index (n). 相似文献
13.
14.
Qiang Wang Lei Shen Tong Xue Gao Cheng Cheng Zhi Huang Hong Jin Fan Yuan Ping Feng 《Advanced functional materials》2021,31(2):2002187
The {100} facet of single-crystalline TiO2(B) is an ideal platform for inserting Li ions, but it is hard to be obtained due to its high surface energy. Here, the single-crystalline TiO2(B) nanobelts from H2Ti3O7 with nearly 70% {100} facets exposed are synthesized, which significantly enhances Li-storage capacity. The first-principle calculations demonstrate an ab in-plane 2D diffusion through the exposed {100} facets. As a consequence, the nanobelts can significantly accommodate Li ions in LiTiO2 formula with specific capacity up to 335 mAh g−1, which is in good agreement with the electrochemical characterizations. Coating with conductive and protective poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate), the cut-off discharge voltage is as low as 0.5 V, leading to a capacity of 160.7 mAh g−1 after 1500 cycles with a retention rate of 66% at 1C. This work provides a practical strategy to increase the Li-ion capacity and cycle stability by tailoring the crystal orientation and nanostructures. 相似文献
15.
A new dinuclear iron(Ⅲ) complex has been synthesized and structurally characterized by X-ray crystallography: [FeⅢ2(L)(C6H5COO)(SO4)(CH3OH)2]·CH3CN·CH3OH(1, H3 L = N,N'-bis(salicylidene)-1,3-diamino-2-propanol). Complex 1 belongs to orthorhombic space group Pna21 with a = 11.4400(8), b = 22.9705(2), c = 12.5712(9) , V = 3303.5(4) 3, Z = 4, F(000) = 1576, Dc = 1.531 g·cm–3, Mr = 761.36, μ = 1.007 mm–1, S = 1.014, the final R = 0.0505 and wR = 0.1018. The crystal packing is stabilized by intermolecular O–H···O hydrogen bonds, forming an extended one-dimensional chain structure. The temperature dependence of magnetic susceptibility measurement shows that antiferromagnetic interaction is propagated between the metal centers. Fit as dinuclear arrangement gave parameters of J = 19.7 cm-1, g = 1.89 and R2 = 0.9999. 相似文献
16.
ZnO基薄膜晶体管的研究 总被引:2,自引:1,他引:1
ZnO是一种宽带隙的光电半导体材料,能应用于很多领域,如可用在压敏变阻器、声表面波器件、气敏元件、紫外光探测等。ZnO也可以作为有源层应用于薄膜晶体管(TFT)中。ZnO基薄膜晶体管具有以下突出优势:对于可见光部分平均具有80%以上的透射率,迁移率可以高达36cm2/V·s,开/关电流比大于106,可在较低温度(甚至室温)下制备。基于这些优点,ZnOTFT具有取代有源矩阵液晶显示器中常规a-SiTFT的趋势。同时对ZnOTFT的研究也推动了透明电子学的发展。本文阐述了ZnOTFT优越的电学性能,指出了其目前尚存在的不足,并对其发展前景进行了展望。 相似文献
17.
CAI Xiang bao 《中国邮电高校学报(英文版)》2003,10(2)
1 IntroductionMaterialswithPhotonicBandGaps (PBG’s)havebeenwidelystudiedboththeoreticallyandex perimentallyinthepastfew years[1~ 4] .Theexis tenceofgaps,which prohibitthepropagationofelectromagnetic (EM )wavesinacertainrangeoffrequencies,canhavesignificantimpactsbothinsci enceandtechnology .Manypracticalapplicationsofthesestructureshavebeensuggestedanddemon strated ,suchasPhotonicCrystal (PC)microcavi ties[5] ,infraredPC[6] ,PClens[7] ,suppressingspontaneousemission ,manipulatinglight… 相似文献
18.
图形点阵式液晶显示器MSP-G320240在高速处理器DSP中的应用 总被引:1,自引:1,他引:0
介绍了内置SD1335控制器的图形液晶显示器MSP-G320240的工作原理及应用方法,给出了MSP-G320240液晶显示器同DSP的简单接口电路,同时给出了相应的液晶显示器的初始化和清显示区的具体程序。 相似文献
19.
诱导水解法制备微细高分散金红石型二氧化钛 总被引:2,自引:0,他引:2
采用加热TiCl4稀溶液的方式,制备晶种,将其导入一定浓度的TiCl4溶液中进行诱导水解。所得的偏钛酸经干燥、煅烧后得到分散性好,D50为1 mm以下,金红石含量为≥95%的高纯TiO2,可用于生产PTC热敏电阻等铁电陶瓷。 相似文献
20.
1INTRODUCTION Recently,the design and preparation of coordina-tion polymers with new porous frameworks are of great interest due to their potential functionalities such as catalysis,gas absorption,separation and molecu-lar recognition.In designing1-D,2-D and3-D porous coordination polymers,the selection of appropriate ligands is crucial for determining the structure.The mixed-linker systems of both carboxylates and pyri-dyls have proved to be effective for the preparation of novel coordi… 相似文献