Conformational change-modulated spin transport at single-molecule level in carbon systems

Controlling the spin transport at the single-molecule level, especially without the use of ferromagnetic contacts, becomes a focus of research in spintronics. Inspired by the progress on atomic-level molecular synthesis, through first-principles calculations, we investigate the spin-dependent electronic transport of graphene nanoflakes with side-bonded functional groups, contacted by atomic carbon chain electrodes. It is found that, by rotating the functional group, the spin polarization of the transmission at the Fermi level could be switched between completely polarized and unpolarized states. Moreover, the transition between spin-up and spin-down polarized states can also be achieved, operating as a dual-spin filter. Further analysis shows that, it is the spin-dependent shift of density of states, caused by the rotation, that triggers the shift of transmission peaks, and then results in the variation of spin polarization. Such a feature is found to be robust to the length of the nanoflake and the electrode material, showing great application potential. Those findings may throw light on the development of spintronic devices.     

Supramolecular Arrangement and DFT analysis of Zinc(II) Schiff Bases: An Insight towards the Influence of Compartmental Ligands on Binding Interaction with Protein

We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol⁻¹.     

Strategy to mitigate single event upset in 14-nm CMOS bulk FinFET technology

Three-dimensional (3D) TCAD simulations demonstrate that reducing the distance between the well boundary and N-channel metal-oxide semiconductor (NMOS) transistor or P-channel metal-oxide semiconductor (PMOS) transistor can mitigate the cross section of single event upset (SEU) in 14-nm complementary metal-oxide semiconductor (CMOS) bulk FinFET technology. The competition of charge collection between well boundary and sensitive nodes, the enhanced restoring currents and the change of bipolar effect are responsible for the decrease of SEU cross section. Unlike dual-interlock cell (DICE) design, this approach is more effective under heavy ion irradiation of higher LET, in the presence of enough taps to ensure the rapid recovery of well potential. Besides, the feasibility of this method and its effectiveness with feature size scaling down are discussed.     

配合参数对单晶炉驱动系统的影响分析

光伏产业的发展使得对硅材料的需求日益增加,同时硅单晶生产行业竞争也日趋激烈。作为生产硅单晶的重要装备,单晶炉的稳定性和可靠性关系到硅单晶生产效率的提升和成本的下降,因此其驱动系统的设计和优化成为装备制造的关键环节。本文以NVT-HG2000-V1型硅单晶生长炉的驱动系统为研究对象,用SolidWorks三维建模实现虚拟装配,采用ADAMS建立其动力学仿真模型,并对驱动系统的运动过程进行仿真模拟。采用控制变量法定量分析了铜套与升降轴的配合间隙及丝杠参数对驱动力和驱动力矩的影响规律,进而在提高硅单晶生长炉装备稳定性和可靠性方面给出合理的技术建议。结果表明,铜套与升降轴的配合间隙达到0.071 mm后能有效降低驱动系统运行所需驱动力矩,丝杠倾斜度、螺纹螺距与螺纹间摩擦系数的增大均会导致驱动系统运行所需力矩大幅增加。     

Dinuclear gold (I)-di-N-heterocyclic carbene complexes: syntheses,structure, density functional theory calculation and photoluminescence study

The synthesis and characterizations for a series of dinuclear gold (I)-di-NHC complexes, 1–8 through the trans-metalation method of their respective silver (I)-di-NHC complexes, i–viii are reported (where NHC = N-heterocyclic carbene). The successful complexation of a series of unusual non-symmetrical and symmetrical di-NHC ligands, 3,3'-(ethane-1,2-diyl)-1-alkylbenzimidazolium-1'-butylbenzimidazolium (with alkyl = methyl, ethyl, propyl, butyl, pentyl, hexyl, heptyl, benzyl) with the gold (I) ions are suggested by elemental analysis, Fourier transform-infrared, ¹H- and ¹³C-NMR data. The ¹³C-NMR spectra of 1–8 show a singlet sharp peak in the range of 190.00–192.00 ppm, indicating the presence of a carbene carbon that bonded to the gold (I) ion. From single crystal X-ray diffraction data, the structure of complex 6 with the formula of [di-NHC-Au (I)]₂·2PF₆ is obtained [where NHC = 3,3'-(ethane-1,2-diyl)-1-hexylbenzimidazolium-1'-butylbenzimidazolium]. The photophysical study in solid state of 6 displays an intense photoluminescence with a strong emission maxima, λ_em = 480 nm, upon excitation at 340 nm at room temperature. Interestingly, the emission maximum at 77 K shows a structural character with a strong peak at 410 nm, a medium at 433 nm and a weak at 387 nm, accompanied by a tail band to about 500 nm.     

双侧下颌支矢状劈开截骨术后患者可施加合适咬合力的数值研究

双侧下颌支矢状劈开截骨术在临床手术中广泛用于治疗缩颌、凸颌和颌面不对称患者的颌面畸形症状。本文用数值方法研究双侧下颌支矢状劈开截骨术并前移下颌骨后患者可施加的合适咬合力。首先，用缩颌患者的CT断层扫面数据建立下颌骨、关节盘、关节窝和相关软组织的高度几何相似性的几何模型；然后，用有限元模型模拟双侧下颌支矢状劈开截骨术后患者的咬合过程。通过分析发现，术后关节盘上的位移处于正常的范围，而应力却远远超过正常范围，因此，将应力因素作为确定术后患者可施加的合适咬合力的标准。当施加正常咬合力的25%时，关节盘上的应力分布和术前没有显著性差异，同时下颌骨上的应力水平也处于正常范围。     

Large eddy simulation of serration effects on an ultra-high-bypass-ratio engine exhaust jet

Serrated jet nozzles are considered to be an efficient and practical passive control approach for jet noise. However, some fundamental mechanisms of serration effects on jet noise are not fully understood, especially in terms of the sound source. In this paper, a high-fidelity simulation framework using large-eddy simulation (LES) is demonstrated to predict near-field turbulence and far-field acoustics from an ultra-high-bypass-ratio engine with round and serrated nozzles. Far-field sound is predicted using Ffowcs Willams–Hawkings (FWH) integration. The results show that the serrated nozzle increases mixing near the nozzle and hence the turbulence decay rate, reducing the turbulence level downstream. The serrations shift the energy from the low frequencies to the high frequencies and decrease overall sound pressure levels by about 3 dB over the low-frequency range. Sound sources are analysed based on fourth-order space–time correlations. There are six major source components ($R_{1111}$, $R_{2222}$, $R_{3333}$, $R_{1313}$, $R_{1212}$, and $R_{2323}$) inside the jet shear layers. The serrations are able to reduce the amplitude of these source terms, causing them to decay rapidly to a level below the round nozzle jet within 2D downstream of the nozzle.     

考虑剪切效应的旋转FGM楔形梁刚柔耦合动力学建模与仿真

本文对一类中心刚体-柔性梁系统在大范围转动下的刚柔耦合动力学问题进行了研究. 柔性梁为功能梯度材料(functionally graded materials, FGM)楔形变截面梁,材料体积分数在梁轴向呈幂律分布变化. 以弧长坐标来描述柔性FGM梁的几何位移关系,分别使用倾角和拉伸应变变量描述柔性梁的横向弯曲和纵向拉伸变形,并计及剪切效应. 采用假设模态法离散变形场,运用第二类拉格朗日方程进行方程推导,得到系统考虑剪切效应的刚柔耦合动力学模型. 基于全新的刚柔耦合动力学建模理论,研究不同轴向材料梯度分布的FGM楔形梁,通过数值仿真计算,分析讨论不同的转速、梯度分布规律以及变截面参数对系统动力学特性的影响. 结果表明,剪切效应对大高跨比的FGM楔形梁的变形影响较为明显,不容忽略;材料梯度分布规律和截面参数的选取均会对旋转FGM楔形梁的动力学响应和频率产生较大影响. 本文提出的考虑剪切效应的倾角刚柔耦合动力学模型是对以往非剪切模型的进一步完善,可应用于工程中的 Timoshenko梁结构的动力学问题求解.      

o-Trityl phenoxy-imino vanadium (III) complexes: synthesis,characterization, and catalysis on ethylene (co)polymerization

Several phenoxy-imine ligands bearing o-trityl group in phenoxy moiety RN=CHArOH (Ar = C₆H₂(CPh₃)^tBu, R = 2,6-Me₂C₆H₃ ( L ₁ H ); 2,6-ⁱPr₂C₆H₃ ( L ₂ H ); 3,5-(CF₃)₂C₆H₃ ( L ₃ H ); 3,5-(OMe)₂C₆H₃ ( L ₄ H ); CHPh₂ ( L ₅ H ); CPh₃ ( L ₆ H )) were synthesized and characterized by¹H NMR and ¹³C NMR spectroscopy. The vanadium complexes based on these ligands LVCl₂(THF)₂ ( 1–6 ) were synthesized via conventional transmetalation reaction in moderate to high yields. Complexes 1–6 were fully characterized by FT-IR, elemental analyses and the molecular structures of 1 , 2 ·H₂O, (2 ·H₂O ) ₂ (μ-Cl) ₂ , 4 , and 5 were confirmed by X-ray crystallographic analysis in which the six-coordinated vanadium centers are in a typical octahedral geometry. Upon activation with Et₂AlCl in toluene, complexes 1–6 showed high activities in ethylene polymerization affording polymers with moderate molecular weight (5.9–11.8 × 10⁴ Da). Moreover, in hexane or CH₂Cl₂, 1–6 /Et₂AlCl exhibited enhanced activities. When activated with MAO or MMAO in toluene, these complexes showed relatively low activities but afforded polymers with ultra-high molecular weight (up to 3.30 × 10⁶ Da). 1–6 /Et₂AlCl also showed high activities in ethylene/1-hexene copolymerization at room temperature giving moderate molecular-weight polymers (6.5–11.4 × 10⁴ Da) with co-monomer incorporation being of 6.0 ~ 7.8%.     

Time reversal for obstacle location in elastodynamics from acoustic recording

The Note is concerned with a feasibility study of time reversal in a non-homogeneous elastic medium, from data recorded in an acoustic medium. Our aim here is to determine the presence and some physical properties of elastic “inclusions” (unknown, not observable solid objects, characterized by their elastic properties) from partial observations of acoustic waves scattered by these inclusions. A finite element numerical method, based on a variational acousto-elastodynamics formulation, is derived and used to solve the forward, and then, the time-reversed problem. A criterion, derived from the reverse time migration framework, is introduced, to help construct images of the inclusions to be determined. Numerical illustrations on configurations that mimic the breast cancer configuration are proposed, and show that one can differentiate between two inclusions, even with different properties.