Automated chemical resonance generation and structure filtration for kinetic modeling

This work discusses efficient and automated methods for constructing a set of representative resonance structures for arbitrary chemical species, including radicals and biradicals, consisting of the elements H, C, O, N, and S. Determining the representative reactive structures of chemical species is crucial for identification of reactive sites and consequently applying the correct reaction templates to generate the set of important reactions during automated chemical kinetic model generation. We describe a fundamental set of resonance pathway types, accounting for simple resonating structures, as well as global approaches for polycyclic aromatic species. Automatically discovering potential localized structures along with filtration to identify the representative structures was shown to be robust and relatively fast. The algorithms discussed here were recently implemented in the Reaction Mechanism Generator (RMG) software. The final structures proposed by this method were found to be in reasonable agreement with quantum chemical computation results of localized structure contributions to the resonance hybrid.     

基于EKF的水下LD通信精对准控制算法

高速激光通信中接收机与光斑中心很难处于精对准状态,导致水下光通信链路难以稳定建立.首先采用蒙特卡洛仿真统计法分析激光光子在海水中传输的接收光强分布规律,再通过实验对接收端的光斑图像进行采样分析,利用曲线拟合得到接收器位置与接收光强的关系.仿真与实验结果表明:光束经过25 m的水下传输,接收光强分布仍近似为高斯分布.采用非线性估计算法(扩展卡尔曼滤波)与基本状态控制反馈理论,根据接收光强度估计接收器当前位置与最大光强处的距离,通过反馈算法实现接收端与光斑中心的主动跟踪对准.算法仿真结果显示,接收端对准误差在2 mm以下,稳定后接收效率超过98%.     

基于像差特征分析的变焦光学系统装调

提出了一种基于像差特征分析的变焦系统共轴性装调方法。针对某型20倍变焦光学系统的装调，在分析变焦光学系统装调要求的基础上，通过采用光学定心加工技术，提高变焦系统各镜组内光学元件的同轴度；采用Zygo干涉仪，检测变焦系统在长短焦位置的像差特性分布；借助CodeV软件仿真计算各光学元件在系统中的公差灵敏度分布，并确定产生像差影响的敏感光学元件；在中心偏测量仪上，完成最终光学系统像质的调整。此外，还设计了一种变焦光学系统各动组间同轴度调试装置，对变焦相机主镜筒机械内孔轴线与直线导轨的平行性进行了精确测量，保证了动组组元光轴的同轴精度。装调结果表明:变焦系统成像质量有明显改善，像面一致性得到保证，长短焦轴上传递函数值分别优于技术要求值0.45和0.55，长短焦轴外0.7视场传递函数值优于0.25和0.35，实现了高精度装调，验证了该方法的可靠性。     

Convolutional Neural Network Approach for Multispectral Facial Presentation Attack Detection in Automated Border Control Systems

Automated border control systems are the first critical infrastructure point when crossing a border country. Crossing border lines for unauthorized passengers is a high security risk to any country. This paper presents a multispectral analysis of presentation attack detection for facial biometrics using the learned features from a convolutional neural network. Three sensors are considered to design and develop a new database that is composed of visible (VIS), near-infrared (NIR), and thermal images. Most studies are based on laboratory or ideal conditions-controlled environments. However, in a real scenario, a subject’s situation is completely modified due to diverse physiological conditions, such as stress, temperature changes, sweating, and increased blood pressure. For this reason, the added value of this study is that this database was acquired in situ. The attacks considered were printed, masked, and displayed images. In addition, five classifiers were used to detect the presentation attack. Note that thermal sensors provide better performance than other solutions. The results present better outputs when all sensors are used together, regardless of whether classifier or feature-level fusion is considered. Finally, classifiers such as KNN or SVM show high performance and low computational level.     

自动石墨消解–电感耦合等离子体质谱法同时测定左氧氟沙星胶囊中7种金属元素

建立自动石墨消解-电感耦合等离子体质谱法(ICP-MS)同时测定左氧氟沙星胶囊中铅、铬、砷、镉、锡、铝、铁7种金属元素含量的方法。以HNO3-H2O2()体积比为1∶1为消解体系,采用自动石墨消解法消解左氧氟沙星胶囊样品,消解液除酸后,用5%硝酸溶液定容至50 mL,采用电感耦合等离子体质谱法对消解液进行测定,以内标法定量。铅、铬、砷、镉、锡、铝、铁的质量浓度在0.05~20.0μg/mL范围内与质谱响应值成良好的线性关系,相关系数均大于0.998,方法检出限为0.119~1.323μg/kg。样品加标回收率为91.2%~105.5%,测定结果的相对标准偏差为1.67%~3.46%(n=6)。该方法样品前处理简单,检出限低,测定结果准确,适用于左氧氟沙星胶囊等沙星类抗生素中多种金属元素残留的测定。     

Applications of Tamm plasmon-liquid crystal devices

ABSTRACT

The Tamm-plasmon-polariton (TPP) occurs at the interface between a metallic film and the photonic-crystal (PC) substrate. Unlike conventional surface-plasmon-polariton (SPP), TPP can be directly excited by both the transverse electric (TE) and transverse magnetic (TM) electromagnetic waves without using additional coupling optics. The fact that the optical functionality of most plasmonics devices is determined after fabrication limits their applications. Tunable SPP devices by applying liquid crystals (LCs) have been widely demonstrated due to their large birefringence and easy controllability via external stimuli. However, actively tuning TPP is difficult because the localised electric field is between the metallic film and PC substrate, the change of refractive index above the metallic film has only small influences on TPP. This article is intended to briefly review recent progress towards using LCs for actively tuning TPP devices. Not only TPP devices can gain benefits from LCs, we will also discuss the applications of TPP for measuring the anisotropy of the alignment films of LC devices. The sensitivity of the proposed scheme will be discussed.     

Measurement of Residual Dipolar Couplings of Organic Molecules in Multiple Solvent Systems Using a Liquid-Crystalline-Based Medium

Residual dipolar coupling (RDC), a robust anisotropic NMR parameter for structural elucidation of organic molecules, is only accessible in an anisotropic environment. Herein, we introduce a novel alignment medium based on the molecular self-assembly of oligopeptide amphiphile (OPA). This medium is compatible with different intermediate and polar solvent systems, such as CD₃OD, [D₆]DMSO, and D₂O. The preparation of the OPA-based medium is simple and rapid, while only very weak background signals were observed from OPAs. Furthermore, we show that the purity of OPA has only a minor influence on the quality of the RDC data. These advantages allow RDC measurements of organic molecules with different polarities and solubilities with high efficiency and accuracy.     

Detailed experimental and kinetic modeling study of 3-carene pyrolysis

3-Carene is an important potential biofuel with properties similar to the jet-propellant JP-10. Its thermal decomposition and combustion behavior is to date unknown, which is essential to assess its quality as a fuel. A combined experimental and kinetic modeling study has been conducted to understand the initial decomposition of 3-carene. The pyrolysis of 3-carene was investigated in a jet-stirred quartz reactor at atmospheric pressure, at temperatures varying from 650 to 1050 K, covering the complete conversion range. The decomposition of 3-carene was observed to start around 800 K, and it is almost complete at 970 K. Online gas chromatography shows that primarily aromatics are generated which suggests that 3-carene is not a good fuel candidate. The potential energy surface for the initial decomposition pathways determined by KinBot shows that a hydrogen elimination reaction dominates, giving primarily cara-2,4-diene. Next to this molecular pathway, radical pathways lead to aromatics via ring opening. The kinetic model was automatically generated with Genesys and consists of 2565 species and 9331 reactions. New quantum chemical calculations at the CBS-QB3 level of theory were needed to calculate rate coefficients and thermodynamic properties relevant for the primary decomposition of 3-carene. Both the conversion of 3-carene and the yields of the primary products (ie, benzene and hydrogen gas) are well predicted with this kinetic model. Rate of production analyses shows that the dominant pathways to convert 3-carene are hydrogen elimination reaction and radical chemistry.     

全自动在线固相萃取-液相色谱-高分辨质谱法测定麦卢卡蜂蜜中的特征标志物

建立了全自动在线固相萃取-液相色谱-高分辨质谱(SPE-LC-HRMS)测定麦卢卡蜂蜜中特征标志物3,5-二甲氧基苯甲酸甲酯-4-双葡萄糖糖苷(leptosperin)的方法。以Dikma Diamonsil Plus C_(18)色谱柱(150 mm×4.6 mm,5μm)为分析柱,0.1%(v/v)甲酸水溶液-乙腈为流动相进行梯度洗脱,在电喷雾负离子、目标二级离子扫描模式下进行检测,外标法定量。结果表明,在0.5~100.0 mg/L范围内该分析物的线性关系良好,相关系数为0.999 3,方法的检出限(LOD,S/N≥3)和定量限(LOQ,S/N≥10)分别为3 mg/kg和10 mg/kg。在不同蜂蜜样品中分别添加50.0、100.0、200.0 mg/kg(洋槐蜜中添加10.0、20.0、50.0 mg/kg)特征化合物标准品进行加标回收率试验,平均回收率为82.0%~95.2%,相对标准偏差为2.7%~9.7%(n=6)。利用该方法对来自新西兰12种不同品种的95个蜂巢成熟原蜜和来自4个国家50个商品化蜂蜜进行了验证。该法快速、灵敏、准确,可为解决进口新西兰麦卢卡蜂蜜的判别难题提供技术支持。