金属离子(Na+、K+、Mg2+、Ca2+)与鸟嘌呤活性位点相互作用的理论研究

本文用量子化学从头算方法对金属离子与碱基活性位点的相互作用及其形成配合物的结构和性质进行理论研究.用HF/6-311G*优化鸟嘌呤及其金属离子(Na 、K 、Mg2 、Ca2 )配合物.在HF水平上,运用6-311G*基组计算Ⅰa和Ⅱa族金属离子(Na 、K 、Mg2 、Ca2 )与鸟嘌吟(Guanine)活性位点的相互作用.结果表明:Mg2 、Ca2 离子引起配位体的变形较Na 、K 离子大;Mg2 、Ca2 离子配合物比Na 、K 离子配合物稳定.     

Study of thermally poled and corona charged poly(vinylidene fluoride) films

The effect of thermal poling and corona charging on the structure and characteristics of poly(vinylidene fluoride) films (PVDF) was investigated. The structure and chemical change of PVDF films with different polarizing treatments was examined using Fourier transform infrared spectroscopy and X‐ray photoelectron spectroscopy, respectively. The characteristics including piezoelectric coefficients, ferroelectric hysteresis, and leakage current were measured. It was found that both polarized methods contribute to dramatic improvement on the piezoelectricity and ferroelectricity of PVDF films, while thermal poling leads to structure change with the generation of new carbon composition. The reason to cause leakage current was also analyzed. POLYM. ENG. SCI., 47:1344–1350, 2007. © 2007 Society of Plastics Engineers     

泡沫塑料加工过程中的气泡成核理论(Ⅱ)——剪切能成核理论及其发展

介绍了剪切流场中泡沫塑料加工的气泡成核理论,分析评述了剪切流场中泡核拉伸模型、空穴成核模型对气泡成核机理的解释及存在的不足;对静态熔体中气泡成核过程进行了能量描述;介绍了最新的气泡成核中的剪切能成核理论,该理论较完善地解释了剪切流场中气泡成核过程;最后指出了气泡成核理论研究的发展方向。     

Oligomer and Polymer Formation in Hexamethylcyclotrisiloxane (D<Subscript>3</Subscript>) – Hydrosilane Systems Under Catalysis by tris(pentafluorophenyl)borane

Summary Reactions of hexamethylcyclotrisiloxane, D₃, with 1,1,3,3-tetramethyldisiloxane, ^HMM^H, 1,1,1,3,3-pentamethyldisiloxane, ^HMM, phenyldimethylsilane and phenylmethylsilane catalyzed by tris(pentafluorophenyl)borane were studied. These reactions lead to ring opening of D₃ by the SiH reactant producing open chain oligomers with hydrosilane functionality at one or both chain ends. The reactivity of the hydrosilanes toward D₃ decreases in the series: PhMeSiH₂ > ^HMM^H > PhMe₂SiH > ^HMM. Competitive self-oligomerization of ^HMM^H and ^HMM also occurs. Primary products of these processes are able to enter into reactions with the SiH and D₃ reactants; some also undergo cyclization. Thus, consecutive and competitive processes lead to a series of various oligohomologues. Gas chromatography in conjunction with chemical ionization mass spectroscopy permitted identification of structure and determination of the basic directions of these oligomerization processes. Polysiloxanes of higher molecular weight may be also formed in some of these systems. The reactions, which occur in the systems studied, are rationalized on the basis of the mechanism involving the hydride transfer from silicon to trivalent boron. This includes the transient formation of tertiary trisilyloxonium borate which decomposes by the hydride transfer to one of the silicon atoms of the trisilyloxonium center. Footnote: This paper is dedicated to Professor Ian Manners in recognition of his significant contributions to the field of organometallic polymers.     

界面改性PA6/TPE共混物的形态结构与性能

通过控制马来酸酐(MAH)的用量制得不同接枝率的马来酸酐接枝热塑性弹性体(TPE-g-MAH),利用其与尼龙6(PA6)在共混过程中的反应增容作用,实现了与PA6的相容共混,并研究了PA6/TPE共混物的结构与性能。结果表明,TPE-g-MAH可有效地提高PA6/TPE共混物的韧性,且随着其接枝率的增加,共混物的韧性提高;TPE-g-MAH有效地改善了PA6/TPE共混物的界面相容性,并且随着其含量的增加,相界面增容效果变好。     

Speech enhancement with an adaptive Wiener filter

This paper proposes an adaptive Wiener filtering method for speech enhancement. This method depends on the adaptation of the filter transfer function from sample to sample based on the speech signal statistics; the local mean and the local variance. It is implemented in the time domain rather than in the frequency domain to accommodate for the time-varying nature of the speech signals. The proposed method is compared to the traditional frequency-domain Wiener filtering, spectral subtraction and wavelet denoising methods using different speech quality metrics. The simulation results reveal the superiority of the proposed Wiener filtering method in the case of Additive White Gaussian Noise (AWGN) as well as colored noise.     

On the Gröbner basis triangularization of constraint equations in natural coordinates

Efficient dynamic simulation code is essential in many situations (including hardware-in-the-loop and model-predictive control applications), and highly beneficial in others (such as design optimization, sensitivity analysis, parameter identification, and controller tuning tasks). When the number of modeling coordinates n exceeds the degrees-of-freedom of the system f, as is often the case when closed kinematic chains are present, the governing dynamic equations consist of n second-order ordinary differential equations (ODEs) coupled with m=n?f algebraic constraint equations. This set of n+m index-3 differential-algebraic equations can be difficult to solve in an efficient yet accurate manner. Embedding (or generalized coordinate partitioning) can be used to obtain f ODEs (one for each independent acceleration), which are generally more amenable to numerical integration; however, the dependent positions are typically computed from the independent positions at each time step. Newton–Raphson iteration is often used for solving the position-level kinematics, but only provides solutions to within a specified tolerance, and can require several iterations to converge. In this work, Gröbner bases are used to obtain recursively solvable symbolic solutions for the dependent positions, which can then be evaluated to within machine precision using a fixed number of arithmetic operations. Natural coordinates are particularly attractive in this context, since the resulting constraint equations are maximally quadratic polynomials and are, therefore, easily triangularized. The proposed approach is suitable for use in an automated formulation procedure and, as demonstrated by three examples, is capable of generating highly efficient simulation code with minimal additional effort required at the formulation stage.     

GIS在电力配网系统的应用及价值

随着经济社会的转型升级,配电网的规模越来越大。技术与设备密集型企业的增多,对电力配网系统提出了更高的要求。介绍了配电GIS系统的建设意义、系统设计目标及其在电力配网系统中的应用。     

核电工程项目调试工期的影响因素与优化

调试启动工作是核电工程项目进度控制中非常重要的环节,对整个工程的顺利投入运行有着重要的作用。如果调试工期过长,则会导致核电工程不能按期交付使用,从而对整个核电工程的进度造成影响。主要探讨了核电工程项目调试工期的影响因素和优化措施。     

Matching ratio between positive and negative electrodes for double-layer capacitors

For double-layer capacitors in alkaline electrolyte, the specific capacitance of the positive electrode is not equal to that of the negative one. Thus, capacitor performance cannot be optimal with a positive/negative electrode matching ratio of 1. In this study nanoporous glassy carbons (NPGCs) were employed as the electrodes of capacitors, and the influence of matching ratio between positive and negative electrode on capacitor performance was systematically investigated. In aqueous KOH, the specific capacitance of the positive electrode is lower than that of the negative electrode. The matching ratio at which a maximum capacitance is obtained is dependent on the values of the positive and negative electrode capacitance. At low current rate, the highest specific capacitance is achieved at a matching ratio slightly higher than 1. At high current rate, a capacitor has the highest specific capacitance with the lowest resistance at a matching ratio of 1.5. This indicates that an optimum matching relationship between positive and negative electrodes is attained.