Synchronous Full-Scan for Asynchronous Handshake Circuits

Handshake circuits form a special class of asynchronous circuits that has enabled the industrial exploitation of the asynchronous potential such as low power, low electromagnetic emission, and increased cryptographic security. In this paper we present a test solution for handshake circuits that brings synchronous test-quality to asynchronous circuits. We add a synchronous mode of operation to handshake circuits that allows full controllability and observability during test. This technique is demonstrated on some industrial examples and gives over 99% stuck-at fault coverage, using test-pattern generators developed for synchronous circuits. The paper describes how such a full-scan mode can be achieved, including an approach to minimize the number of dummy latches in case latches are used in the data path of the handshake circuit.     

Ionothermal synthesis of a three-dimensional zinc phosphate with DFT topology using unstable deep-eutectic solvent as template-delivery agent

A three-dimensional zinc phosphate compound with DFT topology, designated as ZnPO₄-EU1, has been synthesized by an ionothermal approach from the system HF-ZnO–P₂O₅-choline chloride-imidazolidone. Ethylenediamine, derived from decomposition of the imidazolidone component of the deep-eutectic solvent (DES) itself, is delivered to the synthesis and serves as an appropriate template for ZnPO₄-EU1. Experiments in which the synthesis conditions were varied showed that ZnPO₄-EU1 may be prepared over a wide molar ratio of P/Zn = 0.55–13.0. Powder X-ray diffraction patterns have been obtained at intervals to track the crystallization process of this material. The experimental data show that Zn₃(PO₄)₂ · 4H₂O (a dense phase) was first isolated from the DES after reaction for 1 h. Subsequently, the pure phase of ZnPO₄-EU1 was obtained with increasing crystallization time from 12 h to 72 h. The experimental results show that the nucleation and crystallization take place with relatively low levels of solvent degradation, demonstrating that zinc phosphate with a three-dimensional framework can be synthesized by in situ generation of an appropriate template using an unstable DES at high temperatures (150–200 °C).     

基于DFT插值的宽带波束形成器设计

本文提出一种基于DFT插值的宽带波束形成器设计方法。首先推导了具有频率不变波束图的连续线阵的灵敏度函数与离散线列阵加权系数之间的关系；接着给出了基于DFT插值的宽带波束形成器设计的两个步骤：（1）使用窄带波束形成器的设计方法计算在参考频率下基阵的加权系数；（2）根据参考频率下基阵的权系数与其它子带权系数之间的关系，利用DFT插值的方法求出其它子带的加权系数。最后，给出了一个设计实例说明本文方法的有效性。     

MC^2电缆介质结构及阻抗分析

本文将用数学和实验两种方法证实MC～2电缆不仅能保证特性阻抗变化不超出电缆技术规范。而且能保证在设计频率范围内电缆结构反射损耗最小。     

一种新的码片内多径时延估计方法

根据信道冲激响应的稀疏特性,提出了一种频域的时延估计压缩感知模型,将时延估计问题转化为基于欠采样数据的稀疏向量估计问题.利用离散傅里叶变换(Discrete Fourier transform,DFT)矩阵的子矩阵所满足的受限等距性(Restricted isometry property,RIP)以及信道冲激响应的稀疏特性充分降低了时延估计所需数据量的要求.分析了本文模型具有码片内多径分辨能力以及良好抗噪性能的原因,并与多信号分类(Multiple signal classification,MUSIC)和旋转不变技术的信号参数估计(Estimation of signal parameters via rotational invariance technique,ESPRIT)算法的时延估计性能进行仿真比较.仿真结果表明,本文提出的方法不需要预知多径的条数,对码片内多径时延具有较高的估计精度,其时延估计性能在特定条件下优于MUSIC和ESPRIT算法.     

Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling

Small molecule receptor-binding is dominated by weak, non-covalent interactions such as van-der-Waals hydrogen bonding or electrostatics. Calculating these non-covalent ligand-receptor interactions is a challenge to computational means in terms of accuracy and efficacy since the ligand may bind in a number of thermally accessible conformations. The conformational rotamer ensemble sampling tool (CREST) uses an iterative scheme to efficiently sample the conformational space and calculates energies using the semi-empirical ‘Geometry, Frequency, Noncovalent, eXtended Tight Binding’ (GFN2-xTB) method. This combined approach is applied to blind predictions of the modes and free energies of binding for a set of 10 drug molecule ligands to the cucurbit[n]urils CB[8] receptor from the recent ‘Statistical Assessment of the Modeling of Proteins and Ligands’ (SAMPL) challenge including morphine, hydromorphine, cocaine, fentanyl, and ketamine. For each system, the conformational space was sufficiently sampled for the free ligand and the ligand-receptor complexes using the quantum chemical Hamiltonian. A multitude of structures makes up the final conformer-rotamer ensemble, for which then free energies of binding are calculated. For those large and complex molecules, the results are in good agreement with experimental values with a mean error of 3 kcal/mol. The GFN2-xTB energies of binding are validated by advanced density functional theory calculations and found to be in good agreement. The efficacy of the automated QM sampling workflow allows the extension towards other complex molecular interaction scenarios.     

TEM and DFT investigation of CVD TiN/κ-Al2O3 multilayer coatings

This paper investigates the interfacial structure in hot-wall CVD TiN/κ-Al₂O₃ multilayer coatings using both HREM and DFT modeling. Two multilayers with different thicknesses of the TiN layers (50 and 600 nm) separating the κ-Al₂O₃ layers are analyzed. The general microstructure of the two multilayers is relatively similar. The TiN layer in the thicker TiN/κ-Al₂O₃ coating is thick enough to be several TiN grains high. This means that epitaxial columns, which are often found in the thinner TiN/κ-Al₂O₃ coatings, are not present. However, the orientation relationships at the TiN/κ-Al₂O₃ interfaces are the same in both multilayers. The HREM investigations show that κ-Al₂O₃ (001) planes can grow directly on flat (111) TiN faces, without any other phases or detectable amounts of impurities, such as sulphur, present. Where the TiN layers are more curved, γ-Al₂O₃ can be grown, at least partly stabilized by the cube-on-cube orientation relationship between γ-Al₂O₃ and the underlying TiN. The DFT calculations show very similar adsorption strengths for an O monolayer positioned on Ti-terminated TiC(111) and TiN(111) surfaces, with preferred adsorption in the fcc site. O adsorption on N-terminated TiN(111) is much weaker, with preferred adsorption in the top site. Calculated elastic-energy contributions yield a higher stability for κ-Al₂O₃ on TiN(111) than on TiC(111) and a higher stability for κ-Al₂O₃ than for α-Al₂O₃ on both TiC and TiN. This indicates that the observed higher stability of κ-Al₂O₃ on TiC(111) than on TiN(111) is not due to the lattice mismatch, while the preferred epitaxial growth of κ-Al₂O₃ over α-Al₂O₃ can be partly attributed to the mismatch.     

Hydrogenolysis of alkanes and olefin polymerization on the silica-supported zirconium hydrides: A comparative DFT study

The model reactions of ethylene polymerization and hydrogenolysis of linear alkanes (propane, n-butane, and n-pentane) on the silica-supported zirconium hydrides (Si–O)₃Zr^IVH, (Si–O)₂Zr^IVH₂, and (Si–O)₂Zr^IIIH were studied using the DFT approach. Catalytic processes under study were shown to occur involving different surface hydrides. The ethylene polymerization was found to proceed at comparable rates on the zirconium monohydrides, (Si–O)₃ZrH, and dihydrides, (Si–O)₂ZrH₂. Cleavage of linear alkanes on the monohydrides (Si–O)₃ZrH is thermodynamically unfavorable; however, the dihydrides (Si–O)₂ZrH₂ can act as catalysts of the process under mild conditions. Hydrides of the trivalent zirconium, (Si–O)₂Zr^IIIH, can also contribute to the hydrogenolysis reaction. A feature of all the systems studied is low regioselectivity of the corresponding processes.     

基于DFT的UWB—OFDM信道估计算法

在基于OFDM技术的UWB系统中,由于信号在无线信道中传输,多径现象使得信号幅度发生衰落,相位发生偏移,为了保证通信的可靠性和有效性,接收机采用信道估计方法来预知信道的传输特性,补偿信道对超宽带信号造成的影响。在直接DFT估计方法的基础上,提出一种加窗DFT信道估计算法,用汉宁窗在时域上对信道冲激响应进行处理,有效地抑制频域响应的频谱泄漏。理论分析和仿真结果都表明在没有增加信道估计复杂度的基础上,提出的信道估计方法性能优于直接DFT估计方法。     

Stable structure and electronic properties of Ru1−xTixO2 rutile type solid solutions from DFT calculations

To design solid solution is an effective strategy for functional materials. The complex electron correlation and non-equilibrium atomic interaction are the primary factors to impact the macro-/micro-structure and application performances of solid solution. Hence, this article concentrates on the stable crystal structure and the corresponding electronic structure of Ru_1−xTi_xO₂ solid solution by using density functional theory calculations. Based on analyzing the atomic interaction between solute and solvent atoms, the most stable supercell models for the specific solid solubility were obtained. In Ru_1−xTi_xO₂ solid solution, solute (and solvent) atoms preferentially arrange along the [110] direction, and tend to occupy the nearest sites of identical atoms, to arrange the symmetric ordered substitution configurations. Using the subregular solution model, the mixing enthalpy can be represented by the following expression: . The calculated phase diagram is consistent with the experimental results. Thus, the calculated results in this article are reliable and can provide more meaningful information. In the cases of Ru-rich solid solutions, the metastable phase exists in the range of x < 0.27; while in the cases of Ti-rich solid solutions, the metastable phase exists in the range of x > 0.81. Interestingly, the electron density of Ru_1−xTi_xO₂ solid solutions at Fermi level has a stronger dependence on the Ru composition, which intrinsically influences its electronic structure and optical properties. According to the basic application principle, Ru_1−xTi_xO₂ solid solutions with lower (x < 0.27) and higher (x > 0.81) solid solubility could act as suitable candidate for the applications in field electrochemistry and photocatalysis.