基于Demons算法改进的图像去噪模型研究

在Demons算法的基础上, 将扩散过程看作图像配准, 建立一种新的基于图像配准的Demons 去噪模型. 实验表明, 该模型去噪效果优于经典的Perona-Malik模型, 排除了模型的病态性. 考虑到新模型在图像去噪过程中仅靠梯度信息表示图像的局部特征还不完善, 故将水平集曲率作为控制图像结构的驱动力因素引入到此模型中, 提出了一种新的梯度和曲率双重驱动力的图像去噪模型. 分析和仿真结果表明, 两种新模型都可有效抑制噪声, 清晰度也有明显的提高, 其中双重驱动力的图像去噪模型去噪效果更具优越性.     

基于数值原子轨道基组的第一性原理计算软件ABACUS

随着超级计算机硬件和数值算法迅速发展, 使得目前利用密度泛函理论研究上千个原子体系的电子能带和结构等性质变得可行. 数值原子轨道基组由于其基组较小和局域等特性, 可以很好地与电子结构计算中的线性标度算法等的新算法结合, 用来研究较大尺寸的物理体系. 本文详细介绍了一款中国科学技术大学量子信息重点 实验室自主开发的基于数值原子轨道基组的第一性原理计算软件 Atomic-orbital Based Ab-initio Computation at UStc. 大量的测试结果表明: 该软件具有很好的准确性和较高的并行效率, 可以用于包含1000个原子左右的系统的电子结构和原子结构的研究以及分子动力学模拟计算.     

N2H4在NiFe(111)合金表面吸附稳定性和电子结构的第一性原理研究

采用基于色散校正的密度泛函理论进行了第一性原理研究, 详细分析了肼(N₂H₄)在Ni₈Fe₈/Ni(111)合金表面稳定吸附构型的吸附稳定性和电子结构及成键性质. 通过比较发现, 肼分子以桥接方式吸附在表面的两个Fe原子上是最稳定的吸附构型, 其吸附能为-1.578 eV/N₂H₄. 同时发现, 肼分子在这一表面上吸附稳定性的趋势为: 桥位比顶位吸附更有利, 且在Fe原子上比在Ni原子上的吸附作用更强. 进一步分析了不同吸附位点上稳定吸附构型的电子结构、电荷密度转移以及电子局域化情况. 结果发现: 相同吸附位点的电子态密度图基本一致, 并且N原子的p轨道和与之相互作用的表面原子的d轨道之间存在态密度上的重叠; 吸附后电荷密度则主要从肼分子转移到表面原子之上; 在电子局域化函数切面图中也发现吸附后电子被局域到肼分子的N原子和相邻的表面原子之间. 这些电子结构的表征都充分说明肼分子与表面原子之间通过电荷转移形成了强烈的配位共价作用.     

用瑞利激光雷达16年观测数据分析合肥地区大气密度分布特征

介绍了L625瑞利激光雷达系统结构以及基于瑞利散射理论探测大气分子数密度的原理.提出了反复迭代修正大气透过率的计算方法,并通过模拟仿真验证了该算法的可靠性.通过误差分析得到影响大气分子密度不确定度的主要因素为回波信号信噪比以及参考点处大气分子数密度值,给出了回波信号误差产生的主要来源以及参考点选取方法.最后,分析了激光雷达16年观测数据反演的结果,得到合肥地区大气分子数密度的月份以及年份分布状况,结果表明:中层大气分子数密度分布呈现明显的季节性分布特征,冬季分布稀疏,夏季分布密集,随年份分布则较为平稳.通过将统计平均得到的密度廓线与1976美国标准大气模式比对分析,发现由激光雷达观测反演得到的结果较模式值大,二者的比值在1.05～1.13之间.     

反对称分子动力学模型中的冻结概念（英文）

给出了反对称分子动力学模型(AMD)计算的50 Me V/nucleon112Sn+112Sn反应的分析结果。该研究是反对称分子动力学模型中统计冻结概念的部分研究结果。利用自洽法结合修正的Fisher模型,提取了发射源的温度和密度分别为T=(6.1±0.2)Me V,ρ/ρ0=0.69±0.03。通过与AMD模型计算的系统在时间演化过程中的最大密度比较,得出碎片发射源的密度远小于系统的最大密度。利用自洽法提取的温度和密度与35 Me V/nucleon的40Ca+40Ca反应系统及40 Me V/nucleon的64Zn+112Sn反应系统所提取的温度和密度非常接近。该结果表明反对称分子动力学模型中,系统在中等质量碎片形成时刻处于统计冻结体积。     

Adaptive RAKE receiver in chaos based pilot-added DS-CDMA system

This paper presents the theoretical analysis of adaptive multiuser RAKE receiver scheme in frequency selective fading channel for direct-sequence code division multiple access (DS-CDMA) system. Least mean square (LMS) algorithm is used to estimate the channel coefficients. Chaotic sequences are used as spreading sequence and corresponding bit error rate (BER) in closed form is derived for imperfect channel estimation conditions. Performances of chaotic sequences are compared with pseudorandom noise (PN) sequences. Under perfect synchronization assumption, various simulation results are shown to investigate the performance of the proposed system.     

DFT study the interaction of β‐cyclodextrin with benzyl azide and phenyl acetylene in synthesis of 1,2,3‐triazoles

The phenyl acetylene and benzyl azide cycloaddition reaction in water in the presence of β‐cyclodextrin (β‐CD) as a phase transfer catalyst (PTC) can get a better yield in a shorter time. The interaction between β‐CD and phenyl acetylene or benzyl azide plays an important role in this reaction. This paper studies the complexes of β‐CD with phenyl acetylene and benzyl azide using density functional theory (DFT) method. In order to find out the orientations of guests in the cavity of β‐CD, binding energy and deformation energy are investigated, and the calculated results are confirmed by ¹H nuclear magnetic resonance (¹HNMR). The data from single point energy indicate that the inclusion complexes can improve the solubilities of phenyl acetylene and benzyl azide in water. The ¹³C and ¹⁵N spectra show that the most obvious variation concentrates on C₆ and C₈ of phenyl acetylene and N₁₅ of benzyl azide in complexes. Mulliken charge and frontier orbital are employed for revealing the charge distribution. The effect of β‐CD is discussed in terms of the calculated parameters. Copyright © 2014 John Wiley & Sons, Ltd.     

Toward automatic evaluation of defect detectability in infrared images of composites and honeycomb structures

Non-destructive testing (NDT) refers to inspection methods employed to assess a material specimen without impairing its future usefulness. An important type of these methods is infrared (IR) for NDT (IRNDT), which employs the heat emitted by bodies/objects to rapidly and noninvasively inspect wide surfaces and to find specific defects such as delaminations, cracks, voids, and discontinuities in materials. Current advancements in sensor technology for IRNDT generate great amounts of image sequences. These data require further processing to determine the integrity of objects. Processing techniques for IRNDT data implicitly looks for defect visibility enhancement. Commonly, IRNDT community employs signal to noise ratio (SNR) to measure defect visibility. Nonetheless, current applications of SNR are local, thereby overseeing spatial information, and depend on a-priori knowledge of defect’s location. In this paper, we present a general framework to assess defect detectability based on SNR maps derived from processed IR images. The joint use of image segmentation procedures along with algorithms for filling regions of interest (ROI) estimates a reference background to compute SNR maps. Our main contributions are: (i) a method to compute SNR maps that takes into account spatial variation and are independent of a-priori knowledge of defect location in the sample, (ii) spatial background analysis in processed images, and (iii) semi-automatic calculation of segmentation algorithm parameters. We test our approach in carbon fiber and honeycomb samples with complex geometries and defects with different sizes and depths.     

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。