单晶SiNd：YAG激光连续退火的数值计算

应用固相外延模型来模拟单晶Si的连续Nd：YAG激光退火过程,在低功率密度连续激光退火下,用准静态模型模拟辐照区向非辐照区的径向传导散热。在数值计算中，应用部分线性法处理非线性非齐次热传导方程,得到相应的隐格式差分方程，再用追赶法求解隐格式差分方程,得出绝热边界条件下的温度的时间和空间分布，从而得出激光退火的再结晶厚度。当激光波长λ=1．06μm、功率密度io=700W／cm^2。预热温度T0=523K时，经过0．7秒，表面温度度升到1290K左右，再结晶厚度约为0．5μm。     

爆炸荷载作用下钢筋混凝土梁的动力响应及破坏形态分析

对基于Timoshenko梁理论建立的非线性动力有限元法作了改进。根据压区理论得到混凝土的平均剪应力和平均剪应变关系,建立了能反映箍筋的抗剪作用的材料模型;此外,对结构在爆炸荷载作用下可能出现的各种响应现象进行了描述,以准确地预测梁破坏时不同位置截面上钢筋和混凝土的受力、变形及破坏情况。应用改进的材料模型,对爆炸荷载作用下的五个钢筋混凝土试验梁的动力响应和破坏形态进行了数值模拟,结果表明,该数值方法能较好地模拟钢筋混凝土梁的弯曲、弯剪和剪切等破坏形态。     

氮化铁磁性流体密封研究

利用磁性流体被磁场吸附的原理，探讨了氮化铁磁性流体密封装置的设计原理和动作过程，分析并通过试验验证了磁性流体密封承压能力，进而成功地研制了氮化铁磁性流体密封安全阀，基于磁性流体密封安全阀开启压力稳定性、可控性和密封性能测试结果，所研制的样机已正常运行10000h。     

准静态离散元方法和线性粘弹性问题的模拟

离散元方法是近年发展起来的一种新数值方法,但原则上只能用于动态问题。从静力平衡条件出发建立了离散元系统的准静态演化方程并证明了系数矩阵具有对称正定、稀疏、带状分布等特点,适用于“有效列”方法求解,该解法比高斯消去法节省更多的内存和机时。通过引入广义Maxwell体的元间作用模型建立起线性粘弹性材料准静态响应的离散元模拟方法。该方法独立于传统动态离散元方法,是传统动态离散元方法的拓展,可望在更多领域获得应用。     

Whirling of a forced cantilevered beam with static deflection. III: Passage through resonance

Nonstationary excitations of slender, elastic, cantilevered beams with equal principal moments of inertia are considered. The excitation frequency is slowly increased or decreased through a resonance of the first mode at a constant rate. Three resonances are investigated: primary resonance, superharmonic resonance of order two and subharmonic resonance of order two. After application of Galerkin's method with three modes, the nonlinear, nonstationary response of the first mode of the beam is determined by two methods: integration of the modulation equations obtained from the method of multiple scales, and direct numerical integration of the temporal equations of motion. Time histories are presented and the effects of excitation amplitude, rate of acceleration or deceleration through resonance, damping and initial conditions of the disturbance on the maximum response are studied. The effect of a persistent random disturbance is also examined. Although the excitation acts in the vertical plane, whirling occurs if the beam is subjected to out-of-plane disturbances.     

膦系阻垢剂阻碳酸钙垢机理的研究

在模拟循环水中, 通过静态阻垢实验研究了HEDP, PBTCA, ATMP和EDTMP对碳酸钙的阻垢性能, 在相同的加药浓度下(按物质的量浓度计)阻垢性能的强弱顺序为HEDP＞PBTCA＞ATMP＞EDTMP; 同时采用分子动力学方法, 模拟计算了阻垢剂负二价离子与方解石(104), (102), (202)和(113)面的相互作用. 结果表明: 阻垢剂分子中的膦酸基团和羧酸基团与碳酸钙中的Ca^2＋形成的离子键对吸附起到了主要作用, 同时阻垢剂与晶面间存在较弱的范德华力相互作用. 阻垢剂与各晶面的结合能强弱顺序为(113)≥(102)≥(202)＞(104); 分子中的羟基易与垢晶面形成氢键而加强阻垢效果; 羧基的位置不同对阻垢作用的影响不同. 将静态阻垢的实验结果与分子动力学模拟结果进行了相关性分析, 发现阻垢剂在(104)面和(102)面上的吸附对阻垢作用的贡献较大.     

A 93Nb Solid‐State NMR and Density Functional Theory Study of Four‐ and Six‐Coordinate Niobate Systems

A variable B₀ field static (broadline) NMR study of a large suite of niobate materials has enabled the elucidation of high‐precision measurement of ⁹³Nb NMR interaction parameters such as the isotropic chemical shift (δ_iso), quadrupole coupling constant and asymmetry parameter (C_Q and η_Q), chemical shift span/anisotropy and skew/asymmetry (Ω/Δδ and κ/η_δ) and Euler angles (α, β, γ) describing the relative orientation of the quadrupolar and chemical shift tensorial frames. These measurements have been augmented with ab initio DFT calculations by using WIEN2k and NMR‐CASTEP codes, which corroborate these reported values. Unlike previous assertions made about the inability to detect CSA (chemical shift anisotropy) contributions from Nb^V in most oxo environments, this study emphasises that a thorough variable B₀ approach coupled with the VOCS (variable offset cumulative spectroscopy) technique for the acquisition of undistorted broad (?1/2?+1/2) central transition resonances facilitates the unambiguous observation of both quadrupolar and CSA contributions within these ⁹³Nb broadline data. These measurements reveal that the ⁹³Nb electric field gradient tensor is a particularly sensitive measure of the immediate and extended environments of the Nb^V positions, with C_Q values in the 0 to >80 MHz range being measured; similarly, the δ_iso (covering an approximately 250 ppm range) and Ω values (covering a 0 to approximately 800 ppm range) characteristic of these niobate systems are also sensitive to structural disposition. However, their systematic rationalisation in terms of the Nb? O bond angles and distances defining the immediate Nb^V oxo environment is complicated by longer‐range influences that usually involve other heavy elements comprising the structure. It has also been established in this study that the best computational method(s) of analysis for the ⁹³Nb NMR interaction parameters generated here are the all‐electron WIEN2k and the gauge included projector augmented wave (GIPAW) NMR‐CASTEP DFT approaches, which account for the short‐ and long‐range symmetries, periodicities and interaction‐potential characteristics for all elements (and particularly the heavy elements) in comparison with Gaussian 03 methods, which focus on terminated portions of the total structure.     

Static SIMS–VAMAS interlaboratory study for intensity repeatability,mass scale accuracy and relative quantification

An interlaboratory study involving 19 time‐of‐flight static secondary ion mass spectrometer (TOF‐SSIMS) instruments from 12 countries has been conducted. Analysts were supplied, by the National Physical Laboratory, with a protocol for analysis together with three reference materials: poly(tetrafluoroethylene), a thin layer of polycarbonate on a silicon wafer and a patterned sample with different amounts of Irganox 1010 in each of four quadrants on a silicon wafer. The objectives of the study are (i) to determine the repeatability and constancy of the relative intensity scale achievable using the draft ISO standard (DIS 23830), (ii) to evaluate the effectiveness of mass scale calibration and optimisation procedure and (iii) to evaluate the current capability of relative quantification using SSIMS. The results of this study show that the constancy of the relative intensity scale has an approximate scatter standard deviation of only 5%. This is excellent and demonstrates that SSIMS measurements are significantly more stable than often thought by analysts. The draft ISO standard (DIS) CD 13084 for calibration of the mass scale in TOF‐SIMS was evaluated and found to be consistent with our previous study. Four laboratories optimised the instrument mass calibration accuracy using this procedure leading to improvements in mass scale calibration by factors of 1.8, 2.2, 2.3 and 8.6. Using a novel patterned Irganox sample it is shown that the precision of relative quantification may be as good as a standard deviation of only 5% for 16 instruments—this is a remarkable result. Further work is required to develop more robust reference materials. © Crown copyright 2010. Reproduced with the permission of Her Majesty's Stationery Office. Published by John Wiley & Sons, Ltd.     

The application of digital image recognition to the analysis of two-dimensional fingerprints

High-performance liquid chromatography (HPLC) fingerprint has been commonly used in the quality control and assessment of herbal medicines, and two-dimensional (2D) fingerprint obtained by means of HPLC-diode array detector (HPLC/DAD) can provide higher reliability. In this paper, an approach to the analysis of the 2D HPLC/DAD fingerprints, which was based on digital image recognition techniques, was developed for the first time. First, wavelet transform was employed to eliminate noise signal in the 2D fingerprint, and then the 2D fingerprint was converted into grayscale image. Second, several features of the image were calculated, and hierarchical clustering. This approach was applied to the qualitative analysis of the different samples of coptis chinensis, and the clustering result of samples was all highly consistent with the real situation. Based on the densities in grayscale image, three components in standard samples were quantitative analyzed, and the obtained correlation coefficients between concentration and grayscale density were more than 0.999. Our study indicated that the analysis of the 2D HPLC/DAD fingerprint was successful based on the idea and techniques of digital image recognition techniques, and this proposed approach provided a new pathway for the analysis of two-dimensional spectrums.