Accurate ab initio anharmonic force field and heat of formation for silane

From large basis set coupled cluster calculations and a minor empirical adjustment, an anharmonic force field for silane has been derived that is consistently of spectroscopic quality (±1 cm^?1 on vibrational fundamentals) for all isotopomers of silane studied. Inner-shell polarization functions have an appreciable effect on computed properties and even on anharmonic corrections. From large basis set coupled cluster calculations and extrapolations to the infinite-basis set limit, we obtain TAE₀ = 303.80 ± 0.18 kcal mol^?1, which includes an anharmonic zero-point energy (19.59 kcal mol^?1), inner-shell correlation (—0.36 kcal mol^?1), scalar relativistic corrections (— 0.70 kcal mol^?1) and atomic spin-orbit corrections (—0.43 kcal mol^?1). In combination with the recently revised ΔH ^o _{f, o}[Si(g)], we obtain ΔH ^o _f.o[SiH₄(g)] = 9.9 ± 0.4 kcal mol^?1 in between the two established experimental values.     

Perturbation theory for the square-well dimer fluid

An analytical equation of state is presented for the square-well dimer fluid of variable well width (1 ≤ λ ≥ 2) based on Barker-Henderson perturbation theory using the recently developed analytical expression for radial distribution function of hard dimers. The integral in the first- and the second-order perturbation terms utilizes the Tang, Y and Lu, B. C.-Y., 1994, J. chem. Phys., 100, 6665 formula for the Hilbert transform. To test the equation of state, NVT and Gibbs ensemble Monte Carlo simulations for square-well dimer fluids are performed for three different well widths (λ = 1.3, 1.5 and 1.8). The prediction of the perturbation theory is also compared with that of thermodynamic perturbation theory in which the equation of state for the square-well dimer is written in terms of that of square-well monomers and the contact value of the radial distribution function.     

ANALYTICAL AND NUMERICAL STUDY ON SPATIAL FREE VIBRATION OF NON-SYMMETRIC THIN-WALLED CURVED BEAMS

For spatial free vibration of non-symmetric thin-walled circular curved beams, an accurate displacement field is introduced by defining all displacement parameters at the centroidal axis and three total potential energy functionals are consistently derived by degenerating the potential energy for the elastic continuum to that for thin-walled curved beams. The closed-form solutions are newly obtained for in-plane and out-of-plane free vibration analysis of monosymmetric curved beams respectively. Also, two thin-walled curved beam elements are developed using the third and fifth order Hermitian polynomials. In order to illustrate the accuracy and the practical usefulness of the present method, analytical and numerical solutions by this study are presented and compared with previously published results or solutions by ABAQUS' the shell element. Particularly, effects of the thickness curvature as well as the inextensional condition are investigated on free vibration of curved beams with monosymmetric and non-symmetric cross-sections.     

HEALTH-MONITORING METHOD FOR BRIDGES UNDER ORDINARY TRAFFIC LOADINGS

A method for damage estimation of a bridge structure is presented using ambient vibration data caused by the traffic loadings. The procedure consists of identification of the operational modal properties and the assessment of damage locations and severities. An experimental study is carried out on a bridge model with a composite cross-section subjected to vehicle loadings. Vertical accelerations of the bridge deck are measured while vehicles are running. The modal parameters are identified from the free-decay signals extracted using the random decrement method. The damage assessment is carried out based on the estimated modal parameters using the neural networks technique. As input to the neural networks, the ratios of the resonant frequencies between before and after damages and the mode shapes after the damages are used to take into account the mass effect of the traffic on the bridge. The identified damage locations and severities agree reasonably well with the inflicted damages on the structure.     

柠檬酸盐法制备(Na0.5 Bi0.5)1-xBaxTiO3压电陶瓷的极化特性研究

采用柠檬酸盐法合成了具有单一钙钛矿结构的(Nao5Bio5)1-xBaxTiO3(x=0,x=0.04)超细粉料,并研究了陶瓷样品的极化特性、压电性能和铁电性能.研究结果表明,柠檬酸与金属离子的摩尔比(C/M)控制在1.2～1.6、前驱体液的pH值控制在7～9范围内可以得到均匀透明的溶胶和凝胶,凝胶在600℃下热处理1h后可形成单一钙钛矿结构的超细粉料.XRD研究结果表明,x=0和x=0.04时陶瓷样品均为三方钙钛矿结构.极化电压和极化温度对陶瓷样品的压电性能有很大影响,而极化时间对压电性能的影响则不显著.Ba2+的固溶改善了陶瓷样品的铁电性能,有利于材料极化性能和压电性能的提高.与常规固相法制备的同种组成样品相比,柠檬酸盐法制备的(Nao5Bi0.5)1-xBaxTiO3(x=0,x=0.04)陶瓷具有较好的压电性能.     

Demi-linear analysis Ⅱ——demi-distributions

In this paper, we develop the theory of demi-distributions which generalizes the usual distribution theory. In particular, we show that many results on differentiations, Fourier transforms, and convolutions can be generalized to demi-distributions theory.     

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采用谱单元方法推导带阻尼梁的传递函数矩阵. 采用一维连续梁的解析解作为动力形状函 数. 与有限元法相比,谱单元方法的自由度和单元数目小且计算精度高. 传递函数表示为梁 的几何和物理参数的超越隐函数,不同于用模态参数表示的传统传递函数. 提出了采用遗传 算法的结构物理参数识别方法. 以变截面悬臂梁为数值算例,显示该方法的有效性.     

Shockwave Visualization Using Holographic Interferometer

High-speed holographic interferometry was employed to visualize and record Shockwave phenomena. We performed three kinds of holographic interferometry for visualization and recording of the propagation of a Shockwave: a real-time holographic interferometer with a high-speed framing camera, a real-time holographic interferometer with a high-speed streak camera and a double-pulse laser holographic interferometer with a dual-reference-beam module. The experimental results were compared and their advantages and disadvantages are discussed. The experimental results clearly show the high-speed Shockwave propagation and give the feasibility of quantitative interpretation of high-speed gas-dynamics.     

表面含磺酸基的介孔分子筛催化剂SBA-15-SO3H的制备及其催化性能

采用直接和后合成两种方法制备出含磺酸基的介孔分子筛SBA-15-SO₃H,用XRD和红外光谱分析制备过程中催化剂结构和组成的变化.结果表明,两种方法制备出的含磺酸基的催化剂都保持了SBA-15分子筛的完整晶体结构,并含有质子酸中心-SO₃H;固体核磁共振表征结果证明,两种方法都使MPTMS存在于分子筛的表面;用N₂吸附-脱附测定了它们的比表面积、孔径和孔容;TGA分析认为,MPTMS在分子筛表面的热稳定性大于300℃,酸碱滴定结果说明,直接法获得的催化剂的酸中心多于后合成法.酯化反应结果表明,直接法合成的催化剂比后合成法具有更高的稳定性,且简便、快捷、高效.