Solvent effects on 17O nuclear magnetic shielding: N-methylformamide in polar and apolar solutions

The solvent effect on ¹⁷O isotropic shielding was computed by different methods: the polarizable continuum model and a mixed approach, including a few real solvent molecules treated as the solute. The experimental data show that the behavior of protic and aprotic solvents is markedly different: we found that the continuum approach describes well the observed shielding at various dielectric constants for aprotic solvents, while the mixed procedure is needed when hydrogen bonds to the magnetic centre are present.Contribution to the Jacopo Tomasi Honorary Issue     

Analyzing functional similarity of protein sequences with discrete wavelet transform

This paper applies discrete wavelet transform (DWT) with various protein substitution models to find functional similarity of proteins with low identity. A new metric, 'S' function, based on the DWT is proposed to measure the pair-wise similarity. We also develop a segmentation technique, combined with DWT, to handle long protein sequences. The results are compared with those using the pair-wise alignment and PSI-BLAST.     

Statistical mechanics of a dynamical system based on Conway's game of Life

We study a discrete dynamical system whose evolution is governed by rules similar to those of Conway's game of Life but also include a stochastic element (parametrized by a temperature). Statistical properties that are examined are density as a function of temperature and entropy (suitably defined). A phase transition and a certain thermodynamic constant of the motion are observed.Lady Davis Visiting Scientist at the Technion 1974–75.     

Computer-assisted choice of discrete spacers for anionic isotachophoresis separations

In isotachophoresis (ITP), the sample constituents migrate, depending on their concentrations in the loaded sample, either in fully developed zones or in the boundary layers between the zones of constituents of the corresponding effective mobilities. The latter (spike) migration mode is analytically beneficial in selective detections of trace analytes, especially, when appropriately chosen discrete spacers minimize detection interferences due to matrix constituents. To facilitate a search for suitable mixtures of discrete spacers, a two-step calculation procedure was developed in this work. Using a pool of discrete spacers consisting of 42 anionic and zwitterionic constituents, this procedure was shown effective in the anionic ITP separations performed at pH = 6.5-10.0. Besides the predictions of the migration orders, it was helpful in identifying the spacing constituents that could cause resolution problems due to an uncertainty with which pH of the leading electrolyte solution is known. The ionic mobility and pKa data, taken for the spacing constituents from the literature and the ones obtained from the ITP experiments carried out in this work, were used in the calculations performed in a context with the choice of spacers. Although the data obtained from the ITP experiments provided better results, small uncertainties with which they were acquired (attributable to fluctuations in the experimental conditions) set practical limits in the calculation based choice of multi-component mixtures of the spacing constituents.     

The discrete Gaussian chain with 1/r n interactions: Exact results

We show that the discrete Gaussian chain with interactionV(r) = 1/(r ²–1/4) is self-dual. At the dual temperaturek _B T = 1 we calculate the height-height correlation function and find that the system is rough. A duality relation is established for the temperature-dependent correlation function exponent. We also consider interactionsV(r)–1/r ⁿ and show that absence of a phase transition for 2 <n < 3 implies absence of a phase transition for 1 <n < 2. All these results have their counterparts in a linear system of charges interacting through a potential which is asymptotically logarithmic (forn = 2) or power-law-like (forn 2.On leave of absence from Chemistry Laboratory III, Universitetsparken 5, 2100 ©, Copenhagen, Denmark.     

Rényi Entropies of Multidimensional Oscillator and Hydrogenic Systems with Applications to Highly Excited Rydberg States

The various facets of the internal disorder of quantum systems can be described by means of the Rényi entropies of their single-particle probability density according to modern density functional theory and quantum information techniques. In this work, we first show the lower and upper bounds for the Rényi entropies of general and central-potential quantum systems, as well as the associated entropic uncertainty relations. Then, the Rényi entropies of multidimensional oscillator and hydrogenic-like systems are reviewed and explicitly determined for all bound stationary position and momentum states from first principles (i.e., in terms of the potential strength, the space dimensionality and the states’s hyperquantum numbers). This is possible because the associated wavefunctions can be expressed by means of hypergeometric orthogonal polynomials. Emphasis is placed on the most extreme, non-trivial cases corresponding to the highly excited Rydberg states, where the Rényi entropies can be amazingly obtained in a simple, compact, and transparent form. Powerful asymptotic approaches of approximation theory have been used when the polynomial’s degree or the weight-function parameter(s) of the Hermite, Laguerre, and Gegenbauer polynomials have large values. At present, these special states are being shown of increasing potential interest in quantum information and the associated quantum technologies, such as e.g., quantum key distribution, quantum computation, and quantum metrology.     

多模调制曲面超精密加工轨迹优化技术

研究了采用单点金刚石超精密车削加工技术(SPDT)加工多模调制曲面过程中的刀具轨迹优化方法,首先,分析了SPDT方法加工多模调制曲面的基本原理;其次,理论分析了平行弦双圆弧插补算法的基本原理,推导了插补误差计算公式。在此基础上,提出采用插补步长伸缩变化方式实现了插补误差的动态控制,并获得了完整的插补计算公式;最后,采用Matlab软件对该插补算法进行了实例仿真分析,并分别与直线插补算法和固定步长双圆弧插补算法进行了对比分析,结果表明,该方法能在保证插补允差的前提下最大程度的减少插补区间数,从而有助于提高加工效率和延长刀具寿命。该方法在调制靶金属模板的制备中获得了广泛应用。     

基于离散余弦变换和支持向量机的多光谱纹理图像的茶叶分类研究

提出一种利用多光谱图像纹理特征进行茶叶分类的新方法。图像由MS3100-3CCD光谱成像仪获得,光谱成像仪提供近红外(NIR)、红色(R)和绿色(G)的3个波段的图像。首先对原图像的NIR波段图像提取均方值,然后应用离散余弦变换算法,构造出8个带通和高通滤波器对NIR通道的图像进行滤波并提取均方差值,最后应用支持向量机技术,分别对原图像的NIR提取的均方差值和用8个滤波器滤过的图像提取的均方差值进行建模。茶叶样本总共为240个,训练和预测各为120个,每种训练样本和预测样本各为20个。结果表明经过8个滤波器处理图像的识别率为100%,而没有经过滤波处理的纹理图像识别率只有73.33%,说明离散余弦变换算法设计的滤波器是一种非常有效的纹理识别技术,此实验同时也为茶叶的分类提供一种快速和无损的新方法。     

Asymptotic expansion homogenization of discrete fine-scale models with rotational degrees of freedom for the simulation of quasi-brittle materials

Discrete fine-scale models, in the form of either particle or lattice models, have been formulated successfully to simulate the behavior of quasi-brittle materials whose mechanical behavior is inherently connected to fracture processes occurring in the internal heterogeneous structure. These models tend to be intensive from the computational point of view as they adopt an “a priori” discretization anchored to the major material heterogeneities (e.g. grains in particulate materials and aggregate pieces in cementitious composites) and this hampers their use in the numerical simulations of large systems. In this work, this problem is addressed by formulating a general multiple scale computational framework based on classical asymptotic analysis and that (1) is applicable to any discrete model with rotational degrees of freedom; and (2) gives rise to an equivalent Cosserat continuum. The developed theory is applied to the upscaling of the Lattice Discrete Particle Model (LDPM), a recently formulated discrete model for concrete and other quasi-brittle materials, and the properties of the homogenized model are analyzed thoroughly in both the elastic and the inelastic regime. The analysis shows that the homogenized micropolar elastic properties are size-dependent, and they are functions of the RVE size and the size of the material heterogeneity. Furthermore, the analysis of the homogenized inelastic behavior highlights issues associated with the homogenization of fine-scale models featuring strain-softening and the related damage localization. Finally, nonlinear simulations of the RVE behavior subject to curvature components causing bending and torsional effects demonstrate, contrarily to typical Cosserat formulations, a significant coupling between the homogenized stress–strain and couple-curvature constitutive equations.     

Numerical analysis of enhanced mixing in a Gallay tote blender

The mixing performance of a multi-bladed baffle inserted into a traditional Gallay tote blender is explored by graphic processing unit-based discrete element method software. The mixing patterns and rates are investigated for a binary mixture, represented by two different colors, under several loading profiles. The baffle effectively enhances the convective mixing both in the axial and radial directions, because of the disturbance it causes to the initial flowing layer and solid-body zone, compared with a blender without a baffle. The axial mixing rate is affected by the gap between the baffle and the wall on the left and right sides, and an optimal blade length corresponds to the maximum mixing rate. However, the radial mixing rate increases with the blade length almost monotonically.