硅和锗纳米线的原子排布和电荷分布的密度泛函紧束缚方法研究

低维硅锗材料是制备纳米电子器件的重要候选材料，是研发高效率、低能耗和超高速新一代纳米电子器件的基础材料之一，有着潜在的应用价值。采用密度泛函紧束缚方法分别对厚度相同、宽度在0.272 nm~0.554 nm之间的硅纳米线和宽度在0.283 nm~0.567 nm之间的锗纳米线的原子排布和电荷分布进行了计算研究。硅、锗纳米线宽度的改变使原子排布，纳米线的原子间键长和键角发生明显改变。纳米线表层结构的改变对各层内的电荷分布产生重要影响。纳米线中各原子的电荷转移量与该原子在表层内的位置相关。纳米线的尺寸和表层内原子排列结构对体系的稳定性产生重要影响。     

正交匹配追踪算法的迭代残差重建方法

正交匹配追踪(Orthogonal Matching Pursuit, OMP)算法是一种重要的压缩感知重构算法. OMP算法在每次迭代中选择与当前残差最相关的原子. 针对每次迭代需要重新计算残差的问题, 本文考虑偶数次迭代下残差未知的情况. 首先, 研究了奇数次迭代的残差与下一次迭代的残差之间的关系, 得到了一种偶数次迭代时选择原子的标准. 然后, 引入一种回溯机制来处理前面所得的迭代结果, 这种机制通过剔除其中多余的原子来实现精确重建. 据此, 提出了可减少计算残差的改进型正交匹配追踪算法.     

Shotgun reconstruction in the hypercube

Mossel and Ross raised the question of when a random coloring of a graph can be reconstructed from local information, namely, the colorings (with multiplicity) of balls of given radius. In this article, we are concerned with random 2-colorings of the vertices of the -dimensional hypercube, or equivalently random Boolean functions. In the worst case, balls of diameter are required to reconstruct. However, the situation for random colorings is dramatically different: we show that almost every 2-coloring can be reconstructed from the multiset of colorings of balls of radius 2. Furthermore, we show that for , almost every -coloring can be reconstructed from the multiset of colorings of 1-balls.     

紫色球杆菌视紫红质光谱特性的机器学习研究

近年来，机器学习等人工智能技术被应用于蛋白质工程，其在蛋白质结构、功能预测、催化活性等研究中具有独特优势。在未知蛋白质结构的情况下，将蛋白质序列和功能特性与机器学习相结合，基于序列-活性关系（innovative sequence-activity relationship，ISAR）算法，将蛋白质氨基酸序列数字化，用快速傅里叶变换（fast four transform，FFT）进行预处理，再进行偏最小二乘回归建模，可在数据集较少情况下拟合得到最佳模型。通过机器学习对紫色球杆菌视紫红质（gloeobacter violaceus rhodopsin，GR）的突变体蛋白质氨基酸序列与光谱最大吸收波长进行建模，获得了最佳模型。用最佳索引LEVM760106建模得到的确定系数R² 为0.944，均方误差E为11.64。用小波变换进行的预处理，其R² 虽也约为0.944，但E大于11.64，不及FFT进行的预处理。方法较好地解决了蛋白质序列与功能特性之间的数学建模问题，在蛋白质工程中可为预测更优的突变体提供支持。     

The connected partition lattice of a graph and the reconstruction conjecture

Previously we showed that many invariants of a graph can be computed from its abstract induced subgraph poset, which is the isomorphism class of the induced subgraph poset, suitably weighted by subgraph counting numbers. In this paper, we study the abstract bond lattice of a graph, which is the isomorphism class of the lattice of distinct unlabelled connected partitions of a graph, suitably weighted by subgraph counting numbers. We show that these two abstract posets can be constructed from each other except in a few trivial cases. The constructions rely on certain generalisations of a lemma of Kocay in graph reconstruction theory to abstract induced subgraph posets. As a corollary, trees are reconstructible from their abstract bond lattice. We show that the chromatic symmetric function and the symmetric Tutte polynomial of a graph can be computed from its abstract induced subgraph poset. Stanley has asked if every tree is determined up to isomorphism by its chromatic symmetric function. We prove a counting lemma, and indicate future directions for a study of Stanley's question.     

一种非正交对称条带束流位置监测器设计

介绍了一种条带束流位置监测器(BPM)的设计与仿真方法。在国家同步辐射实验室"太赫兹近场高通量材料物性测试系统"工程项目中,针对波荡器出口处真空室非正交对称性的问题,设计了矩形真空室和跑道形真空室下的两种非正交对称性条带BPM,并与传统的圆形真空室下条带BPM进行对比。基于边界元法,利用MATLAB软件分别对三种真空室下的条带BPM进行建模和仿真。仿真结果表明:相对于传统的圆形真空室下条带BPM,矩形和跑道形真空室下条带BPM灵敏度提高了30%,阻抗匹配误差相对降低了20%,束流位置拟合误差降低了80%。考虑加工精度,矩形真空室下的条带BPM更适用于该工程。     

A framework to perform high-order deconvolution for finite-volume method on simplicial meshes

In this article, a new framework to design high-order approximations in the context of node-centered finite volumes on simplicial meshes is proposed. The major novelty of this method is that it relies on very simple and compact differential operators, which is a critical point to achieve good performances in the High-performance computing context. This method is based on deconvolution between nodal and volume-average values, which can be conducted to any order. The interest of the new method is illustrated through three different applications: mesh-to-mesh interpolation, levelset curvature computation, and numerical scheme for convection. Higher order can also be achieved within the present framework by introducing high-rank tensors. Although these tensors feature much symmetries, their manipulation can quickly become an overwhelming task. For this reason and without loss of generality, the present articles are limited to third-order expansion. This method, although tightly connected to the k-exact schemes theory, does not rely on successive corrections: the high-order property is obtained in a single operation, which makes them more attractive in terms of performances.     

Generating Artificial Reverberation via Genetic Algorithms for Real-Time Applications

We introduce a Virtual Studio Technology (VST) 2 audio effect plugin that performs convolution reverb using synthetic Room Impulse Responses (RIRs) generated via a Genetic Algorithm (GA). The parameters of the plugin include some of those defined under the ISO 3382-1 standard (e.g., reverberation time, early decay time, and clarity), which are used to determine the fitness values of potential RIRs so that the user has some control over the shape of the resulting RIRs. In the GA, these RIRs are initially generated via a custom Gaussian noise method, and then evolve via truncation selection, random weighted average crossover, and mutation via Gaussian multiplication in order to produce RIRs that resemble real-world, recorded ones. Binaural Room Impulse Responses (BRIRs) can also be generated by assigning two different RIRs to the left and right stereo channels. With the proposed audio effect, new RIRs that represent virtual rooms, some of which may even be impossible to replicate in the physical world, can be generated and stored. Objective evaluation of the GA shows that contradictory combinations of parameter values will produce RIRs with low fitness. Additionally, through subjective evaluation, it was determined that RIRs generated by the GA were still perceptually distinguishable from similar real-world RIRs, but the perceptual differences were reduced when longer execution times were used for generating the RIRs or the unprocessed audio signals were comprised of only speech.     

A discontinuous Galerkin method for Stokes equation by divergence-free patch reconstruction

A discontinuous Galerkin method by patch reconstruction is proposed for Stokes flows. A locally divergence-free reconstruction space is employed as the approximation space, and the interior penalty method is adopted which imposes the normal component penalty terms to cancel out the pressure term. Consequently, the Stokes equation can be solved as an elliptic system instead of a saddle-point problem due to such weak form. The number of degree of freedoms of our method is the same as the number of elements in the mesh for different order of accuracy. The error estimations of the proposed method are given in a classical style, which are then verified by some numerical examples.     

Biomolecular Release Stimulated by Electrochemical Signals at a Very Small Potential Applied

DNA release electrochemically stimulated by applying ?10 mV on the modified electrode was studied. The release process was based on the local (interfacial) pH change produced upon H₂O₂ reduction electrocatalyzed by the immobilized microperoxidase‐11. SiO₂ nanoparticles attached to the electrode surface and functionalized with trigonelline and boronic acid species changed their electrical charge from positive to negative upon the interfacial pH change, thus allowing electrostatic adsorption of negatively charged DNA on the positive interface and then its repulsion/release from the negative interface. The loaded/released DNA molecules were labeled with a fluorescent dye to allow easy detection of the released DNA molecules. The important feature of the developed system is the controlled DNA release upon applying very small electrical potential on the modified electrode.