Generalization of the lineshape useful in magnetic resonance spectroscopy

A new lineshape function is derived from the Tsallis distribution to describe electron paramagnetic resonance (EPR) spectra, and possibly nuclear magnetic resonance (NMR) spectra as well. This lineshape generalizes the Gaussian and Lorentzian lineshapes that are widely used in simulations. The main features of this lineshape function are presented: the normalization, moments, and first derivative. A number of experimental EPR spectra are compared with the results of simulations employing the new lineshape function. The results show that the new lineshape often provides a better approximation of the experimental spectrum. It is also shown that the new parameter of the lineshape function can be used to quantify the intermolecular spin-spin interactions.     

High order accurate,one-sided finite-difference approximations to concentration gradients at the boundaries,for the simulation of electrochemical reaction-diffusion problems in one-dimensional space geometry

Accurate calculation of concentration gradients at the boundaries is crucial in electrochemical kinetic simulations, owing to the frequent occurrence of gradient-dependent boundary conditions, and the importance of the gradient-dependent electric current. By using the information about higher spatial derivatives of the concentrations, contained in the time-dependent, kinetic reaction-diffusion partial differential equation(s) in one-dimensional space geometry, under appropriate assumptions it is possible to increase the accuracy orders of the conventional, one-sided n-point finite-difference formulae for the concentration gradients at the boundaries, without increasing n. In this way a new class of high order accurate gradient approximations is derived, and tested in simulations of potential-step chronoamperometric and current-step chronopotentiometric transients for the Reinert-Berg system. The new formulae possess advantages over the conventional gradient approximations. For example, they allow one to obtain a third order accuracy by using two space points only, or fourth order accuracy by using three points, and yet they yield smaller errors than the conventional four-point, or five-point formulae, respectively. Needing fewer points, for approximating the gradients with a given accuracy, simplifies also the solution of the linear algebraic equations arising from the application of implicit time integration schemes.     

计算机仿真技术在电子信息工程专业"自动控制原理"教学中的应用

阐明了将计算机仿真技术引入自动控制原理的教学的必要性,通过实例运用MATLAB语言编制程序,对二阶振荡环节进行时域和频域分析,由分析所得的曲线可清楚地看出阻尼比和自然振荡频率对系统特性的影响,还介绍了MATLAB在自动控制原理教学中的应用情况,结果表明将MATLAB语言应用于自动控制原理教学,能够有效地调动学生的积极性,有助于学生对理论的理解与接受。     

深亚微米同步辐射x射线光刻模拟

用束衍生法研究了深亚微米同步辐射 x射线光刻中掩模吸收体的光导波效应 ,并对 x射线光刻后的光刻胶剖面进行了理论计算。采用面向对象技术 ,研制了一个取名为 XLLS1 .0的模拟软件。本文对这个软件进行了详细介绍     

Exposure Simulation Model for Chemically Amplified Resists

In this study, after Dill’s model is discussed for transmittance and refractive indices of the non-chemically amplified resists, G- and I-line novolak resists, and the chemically amplified resists, a modification of Dill’s model as a new exposure model is introduced. The simulation results obtained using this new model with the multi-thin film interface method and the Berning theory have shown a good matching to the experimental data. Also, the simulated transmittance change due to the exposure parameters are used to analyze the influence of the coefficients on the transmittance.     

Modelling of magnetic effects in near-field optics

Green's dyadic technique represents a powerful tool for calculations in electrodynamics, especially in modelling optical properties of nanoscopic objects. The method does not only provide field distributions, but also maps of susceptibilities and densities of states. Whereas the formalism is well established for dielectrics and electric fields, I present here a straight forward extension to tensors of both electric and magnetic type as well as mixed ones and furthermore to the situation where objects with dielectric and magnetic permeabilities are present together. As examples, characteristic field patterns are compared for elementary dielectric and magnetic perturbations. Green's tensors calculated for a coral structure reveal that mixed susceptibilities can exhibit other symmetries than pure electric or magnetic ones. Maps of all tensor components can thus give essential clues to the interpretation of near-field images. Received 15 December 2002 Published online 20 June 2003 RID="a" ID="a"Files “maths.ps” and “tensors.ps” are only available in electronic form at http://www.edpsciences.org RID="b" ID="b"e-mail: Ursula.Schroeter@uni-konstanz.de     

Quantum topological excitations: from the sawtooth lattice to the Heisenberg chain

From the recently determined structure of the delafossite YCuO_2.5, we argue that the Cu-O network has nearly independent Δ chains but with different interactions between the s = 1/2 spins. Motivated by this observation, we study the Δ chain for different ratios of the base-base and base-vertex interactions, J _bb/J _bv. By exact diagonalization and extrapolation, we show that the elementary excitation spectrum is the same for total spins S _tot = 0 and 1, but not for S _tot = 2, and has a gap only in the interval 0.4874(1) ⩽ J _bb/J _bv ⩽ 1.53(1). The gap, known to be dispersionless for J _bb = J _bv, is found to acquire increasing k-dependence as J _bb/J _bv moves away from unity. Received 29 October 2002 / Received in final form 14 January 2003 Published online 6 March 2003 RID="a" ID="a"e-mail: sblundell@cea.fr RID="b" ID="b"e-mail: nunezreg@lps.u-psud.fr     

基于新型分子距边矢量ν与多元统计方法对于烷烃13C NMR化学位移和(CSS)估计与预测的深入研究

基于本实验室提出一种新型以势能形式表达的分子距边矢量, 深入地系统研究了核磁共振碳-13谱化学位移和(CSS)规律以及分子拓扑指数矢量在定量结构波谱关系(QSSR)中的应用. 借助多种计量化学方法包括多元线性回归、逐步多元回归、主成分回归、主筛选回归等进行分子拟模和定量相关研究, 发现烷烃¹³C NMR 化学位移和(CSS)与其分子距边矢量及路径长度指数有良好线性相关性, 回归方程及其统计参数为:CSS=bν+cp₃=∑_^mj=0b_jν_j+b₁₁p₃=b₀ν+b₁ν₁+b₂ν₂+b₃ν₃+b₄ν₄+b₅ν₅+b₆ν₆+b₇ν₇+b₈ν₈+b₉ν₉+b₁₀ν₁₀+b₁₁p₃=-13.576+22.179ν₁+28.407ν₂+25 .950ν₃+26.690ν₄+14.498ν₅+5.726ν₆-5.379ν₇-3.214ν₈-15.021ν₉ -25.710ν₁₀+12.278p₃ n=63, R=0.997, EV=99.68%, RMS=3.7348, SD=4.1 18, F= 773.116, U=144228.844, Q=864.938; CV: R²_CV=0.980, EV=98.83%, RMS=7.126 1, SD_CV=7.634, F_CV=221.720, U_CV=142121.891, Q_CV=2971 .896.结果良好.     

Complex Forming Ability of a Family of Isolated Cyclosophoraoses with Ergosterol and Its Monte Carlo Docking Computational Analysis

Neutral cyclosophoraoses (unbranched cyclic -1,2-d-glucans) produced by the Rhizo-bium meliloti 2011 were prepared by size exclusion and anion-exchange chromatographic techniques. The degree of polymerization (DP) of isolated cyclosophoraoses was determined by matrix associated laser desorption/ionization mass spectrometry (MALDI/MS) techniques. A family of purified neutral cyclosophoraoses (DP 17–27) was used as a host for the inclusion complexation with hardly soluble ergosterol. High performance liquid chromatographic (HPLC) analysis showed that it induced much enhanced solubility of ergosterol compared to -cyclodextrin. In order to understand the molecular basis of the complex forming ability of cyclosophoraoses, a Monte Carlo (MC) docking-minimization method was used for host-guest complex formation of cyclosophoraoses or -cyclodextrin with ergosterol. From the MC simulation we propose the `hand-shake' mechanism for complexation of cyclosophoraoses with ergosterol.     

基于元胞传输模型的可变信息标志选址问题研究

随着智能交通技术的发展，可变信息标志(VMS)被广泛应用于动态交通管理中.元胞传输模型(CTM)可以较好地模拟交通流激波、排队形成与消散等交通流动力学特性.应用CTM对VMS选址问题进行了研究.数值模拟结果表明，合适的VMS位置可以减少系统内所有车辆的行驶时间.还分析了路径选择概率变化与VMS位置之间的关系.在一定范围内，交通事故越严重，VMS应设置在距离事故地点越远的地方. 关键词： 可变信息标志 选址问题 元胞传输模型 数值模拟