Exploring artificial neural networks to model interatomic and intermolecular potential energy surfaces

We demonstrate how a back-propagation artificial neural network can be trained to represent a potential energy surface (PES) in a formless manner with limited data points and exploited to predict interaction energies for configurations not included in the training set. A similar exercise is undertaken for predicting the eigenvalues and eigenvectors of a model Hamiltonian matrix that delicately depends on parameters and exhibits crossing of eigen values.     

Generation and Identification of the Linear OCBNO and OBNCO Molecules with 24 Valence Electrons

Two structural isomers containing five second-row element atoms with 24 valence electrons were generated and identified by matrix-isolation IR spectroscopy and quantum chemical calculations. The OCBNO complex, which is produced by the reaction of boron atoms with mixtures of carbon monoxide and nitric oxide in solid neon, rearranges to the more stable OBNCO isomer on UV excitation. Bonding analysis indicates that the OCBNO complex is best described by the bonding interactions between a triplet-state boron cation with an electron configuration of (2s)⁰(2p_σ)⁰(2p_π)² and the CO/NO⁻ ligands in the triplet state forming two degenerate electron-sharing π bonds and two ligand-to-boron dative σ bonds.     

Matrix Isolation Spectroscopic and Relativistic Quantum Chemical Study of Molecular Platinum Fluorides PtFn (n=1–6) Reveals Magnetic Bistability of PtF4

Molecular platinum fluorides PtF_n, n=1–6, are prepared by two different routes, photo-initiated fluorine elimination from PtF₆ embedded in solid noble-gas matrices, and the reaction of elemental fluorine with laser-ablated platinum atoms. IR spectra of the reaction products isolated in rare-gas matrices under cryogenic conditions provide, for the first time, experimental vibrational frequencies of molecular PtF₃, PtF₄ and PtF₅. Photolysis of PtF₆ enabled a highly efficient and almost quantitative formation of molecular PtF₄, whereas both PtF₅ and PtF₃ were formed simultaneously by subsequent UV irradiation of PtF₄. The vibrational spectra of these molecular platinum fluorides were assigned with the help of one- and two-component quasirelativistic DFT computation to account for scalar relativistic and spin–orbit coupling effects. Competing Jahn-Teller and spin–orbit coupling effects result in a magnetic bistability of PtF₄, for which a spin-triplet (³B_2g, D_2h) coexists with an electronic singlet state (¹A_1g, D_4h) in solid neon matrices.     

石墨烯能带中的重叠矩阵效应:Tight-Binding方法在模拟中的研究

采用紧束缚方法计算了石墨烯的价带(π)和导带(π*),考虑了非正交基矢下重叠矩阵效应,重叠积分参量s越小,导带越靠近费米面,而价带越远离费米面.在重叠积分参量s≤0.1时,基本保持了原子在实际空间中重叠所引起的能带的改变,太大(s=0.4)则会导致物理上失效.计算了石墨烯的能态密度,在费米面ε=0处(对应Dirac点)的能态密度为零,并且在Dirac点附近呈线性变化.     

防空导弹自动驾驶仪测试性建模研究与应用

为了得到防空导弹自动驾驶仪的故障检测与诊断策略,减少自动驾驶仪的测试费用,建立了自动驾驶仪的测试性模型并进行分析,解决了建模的难点。通过多层抽象混合推理故障建模方法推导了自动驾驶仪结构与测试点之间的关系,根据测试点的特征和自动驾驶仪工作原理建立信息流模型,在此基础上,利用故障与测试间的相关性矩阵来描述测试性模型。基于此模型设计了诊断策略构建方法。实际应用表明,建立测试性模型的方法完全正确,通过模型能够构建有效的检测与诊断策略,缩短测试时间。     

确定性矩阵可分离压缩成像

针对可分离压缩传感使用的可分离随机正交矩阵在处理大尺度图像等高维信号感知时难度太大或成本过高的问题,引入确定性测量矩阵,提出确定性矩阵可分离压缩传感,可将如托普利兹矩阵及循环矩阵等具有确定性结构的矩阵作为可分离压缩传感的左、右可分离矩阵.该方案可以降低独立元素的数目,从而显著降低前端物理实现的难度与成本.数值模拟实验分别评估了该方法在不同采样率及不同图像尺寸下的压缩重建性能,结果表明该方法在独立元素非常少的情形下得到与原随机正交矩阵相近的重建质量,证明了其可行性.     

含各向异性左手材料的一维Thue-Mores准周期结构的反射带隙

采用传输矩阵法,研究了由各向同性右手材料和各向异性左手材料组成的Thue-Morse准周期结构的反射带隙,分析了入射角、偏振和晶格比例缩放因子对反射带隙的影响.结果表明该结构存在一个全方向反射带隙,该带隙的宽度由TE模的低频带边缘和TM模的高频带边缘决定.当在该结构中插入一层缺陷时,在全方向带隙中出现一条缺陷模.对TE模,缺陷模的位置受入射角的影响很弱,而对TM模,缺陷模的位置随入射角的增大,向高频方向移动.     

多维矢量矩阵变换域的运动矢量估计

为了实现对视频中运动目标的运动矢量估计,建立了多维矢量矩阵变换域运动估计系统,在变换域对运动视频中运动目标形成的多维能量集中平面进行研究。首先,介绍了多维矢量矩阵理论、变换理论以及运动目标在变换域形成能量集中平面的理论推导;然后,采用平面拟合的方法,求取运动矢量的大小;最后,分析对比了几种方法的效果和迭代速度。实验结果表明:多维矢量矩阵变换域的运动平面拟合方法估计的运动矢量精度达到10^-2 pixel,提供了一种变换域运动矢量估计的高精度方法。     

Carbon Nanotube Reinforced Titanium Metal Matrix Composites Prepared by Powder Metallurgy—A Review

Titanium-based metal composites (TMCs) are showing great potential to replace existing traditional materials in aerospace, automotive, and other high temperature engineering applications. This is due to their excellent mechanical, thermal, and physical properties and improved strength to weight ratio. Weight savings in the aerospace industry results in higher efficiency. Carbon nanotubes (CNTs), because of their low density and high Young's modulus, are considered to be an excellent reinforcement for metal matrix composites (MMCs). In the last 20 years extensive research has been carried out to investigate the combination of carbon nanotubes with aluminum, nickel, copper, magnesium, and other metal matrices. The production techniques such as mechanical alloying through powder metallurgy routes and their effects on the mechanical properties of CNT reinforced TMCs are reviewed in this article. The role of the volume fraction of carbon nanotubes and their dispersion into the metal matrix are highlighted. Governing equations to predict the mechanical and tribological properties of CNT reinforced titanium matrix composites are deduced. With the help of this initial prediction of properties, the optimal processing parameters can be optimized. Successful development of CNT reinforced TMCs would result in better wear and mechanical behavior and enhance their ability to withstand high temperature and structural loading environments.     

Robust output feedback cruise control for high-speed train movement with uncertain parameters

In this paper,the robust output feedback cruise control for high-speed train movement with uncertain parameters is investigated.The dynamic of a high-speed train is modeled by a cascade of cars connected by flexible couplers,which is subject to rolling mechanical resistance,aerodynamic drag and wind gust.Based on Lyapunov’s stability theory,the sufficient condition for the existence of the robust output feedback cruise control law is given in terms of linear matrix inequalities(LMIs),under which the high-speed train tracks the desired speed,the relative spring displacement between the two neighboring cars is stable at the equilibrium state,and meanwhile a small prescribed H∞ disturbance attenuation level is guaranteed.One numerical example is given to illustrate the effectiveness of the proposed methods.