Ab initio studies of the structure and vibrational spectra of methyl isocyanide-borane and acetonitrile-borane

The SCF/DZP and MP2/DZP methods of ab initio quantum chemistry have been utilized to study the structure, vibrational spectra, binding energy, and barrier to internal rotation of methyl isocyanide-borane and acetonitrile-borane adducts. The eclipsed conformation of the complexes was predicted to be a minimum, and the staggered form is a transition state with a barrier height of about 10 cal/mol. The vibrational analyses of CH3NC-BH3 and CH3CN-BH3 and several of their isotopomers have been carried out by the GF matrix method. Computations have also been carried out for free CH3NC and CH3CN in order to investigate the changes in CH3NC and CH3CN as a result of their complex formation with BH3. To obtain an acceptable set of force constants, a recently proposed procedure ''RECOVES'' has been utilized. The increase in the N=C/C=N stretching force constant of CH3NC/CH3CN on adduct formation is interpreted with the help of Parr and Borkman's model. The binding energies for the two adducts have been determined taking basis set superposition error (BSSE) into consideration. The effect of the BSSE on structure, dipole moment, and vibrational frequencies of CH3CN and CH3NC is also evaluated. The predicted infrared band intensities for the two complexes are in good agreement with the experimentally observed features, and they have been utilized in the assignment of vibrational frequencies.

Analysis of a hybrid noise control system for a duct

This letter proposes the combination of a passive muffler and an active noise control system for the control of very high‐level noise in ducts used with large industrial fans and similar equipment. The analysis of such a hybrid system is presented making use of electroacoustic analogies and the transfer matrix method. It turns out that a passive muffler upstream of the input microphone can indeed lower the acoustic pressure and, hence, the power requirement of the auxiliary source. The parameter that needs to be optimized (or maximized) for this purpose is a certain velocity ratio that can readily be evaluated in a closed form, making it more or less straightforward to synthesize the configuration of an effective passive muffler to go with the active noise control system.

Recent advances in muffler acoustics

Exhaust noise in engines has always been a major source of automotive noise. Challenges for muffler design have been constraints on size, back pressure, and, of course, the cost. Designing for sufficient insertion loss at the engine firing frequency and the first few harmonics has been the biggest challenge. Most advances in the design of efficient mufflers have resulted from linear plane wave theory, making use of the transfer matrix method. This review paper deals with evaluating approximate source characteristics required for prediction of the unmuffled intake and exhaust noise, making use of the electroacoustical analogies. In the last few years, significant advances have been made in the analysis of variable area perforated ducts, transverse plane wave analysis of short elliptical as well as circular chambers, double-tuned expansion chambers and concentric tube resonators, catalytic converters, diesel particulate filters, air cleaners, etc. The development of long strand fibrous materials that can be used in hot exhaust systems without binders has led to the use of combination mufflers in exhaust systems. Breakthroughs have been achieved in the prediction and control of breakout noise from the elliptical and circular muffler shell as well as the end plates of typical mufflers. Diesel particulate filters and inlet air cleaners have also been modeled acoustically. Some of these recent advances are the subject of this review paper.

Combinatorial Exploration of the Structural Landscape of Acid-Pyridine Cocrystals

The structural landscape of acid-pyridine cocrystals is explored by adopting a combinatorial matrix method with 4-substituted benzoic acids and 4-substituted pyridines. The choice of the system restricts the primary synthon to the robust acid-pyridine entity. This methodology accordingly provides hints toward the formation of secondary synthons. The pK(a) rule is validated in the landscape by taking all components of the matrix together and exploring it as a whole. Along with the global features, the exploration of landscapes reveals some local features. Apart from the identification of secondary synthons, it also sheds light on the propensity of hydration in cocrystals, synthon competition, and certain topological similarities. The method described here combines two approaches, namely, database analysis and high throughput crystallography, to extract more information with minimal extra experimental effort.

Study on improving the turbidity measurement of the absolute coagulation rate constant

The existing theories dealing with the evaluation of the absolute coagulation rate constant by turbidity measurement were experimentally tested for different particle-sized (radius = a) suspensions at incident wavelengths (lambda) ranging from near-infrared to ultraviolet light. When the size parameter alpha = 2 pi a/lambda > 3, the rate constant data from previous theories for fixed-sized particles show significant inconsistencies at different light wavelengths. We attribute this problem to the imperfection of these theories in describing the light scattering from doublets through their evaluation of the extinction cross section. The evaluations of the rate constants by all previous theories become untenable as the size parameter increases and therefore hampers the applicable range of the turbidity measurement. By using the T-matrix method, we present a robust solution for evaluating the extinction cross section of doublets formed in the aggregation. Our experiments show that this new approach is effective in extending the applicability range of the turbidity methodology and increasing measurement accuracy.

Toward an understanding of the turbidity measurement of fleterocoagulation rate constants of dispersions containing particles of different sizes

Our previous studies have shown that the determination of coagulation rate constants by turbidity measurement becomes impossible for a certain operating wavelength (that is, its blind point) because at this wavelength the change in the turbidity of a dispersion completely loses its response to the coagulation process. Therefore, performing the turbidity measurement in the wavelength range near the blind point should be avoided. In this article, we demonstrate that the turbidity measurement of the rate constant for coagulation of a binary dispersion containing particles of two different sizes (heterocoagulation) presents special difficulties because the blind point shifts with not only particle size but also with the component fraction. Some important aspects of the turbidity measurement for the heterocoagulation rate constant are discussed and experimentally tested. It is emphasized that the T-matrix method can be used to correctly evaluate extinction cross sections of doublets formed during the heterocoagulation process, which is the key data determining the rate constant from the turbidity measurement, and choosing the appropriate operating wavelength and component fraction are important to achieving a more accurate rate constant. Finally, a simple scheme in experimentally determining the sensitivity of the turbidity changes with coagulation over a wavelength range is proposed.

Evaluation of influence of multiple scattering effect in light-scattering-based applications

The extinction cross sections of a system containing two particles are calculated by the T-matrix method, and the results are compared with those of two single particles with single-scattering approximation. The necessity of the correction of the refractive indices of water and polystyrene for different incident wavelengths is particularly addressed in the calculation. By this means, the volume fractions allowed for certain accuracy requirements of single-scattering approximation in the light scattering experiment can be evaluated. The volume fractions calculated with corrected refractive indices are compared with those obtained with fixed refractive indices which have been rather commonly used, showing that fixed refractive indices may cause significant error in evaluating multiple scattering effect. The results also give a simple criterion for selecting the incident wavelength and particle size to avoid the 'blind zone' in the turbidity measurement, where the turbidity change is insensitive to aggregation of two particles.

矩阵理论在半导体激光器耦合中的应用

傍轴近似下的光学矩阵理论，可以简化光束传输计算过程，使光学系统设计更为方便。将ABCD变换矩阵方法引入到耦合光学系统的设计中，运用高斯光束的ABCD法则，详尽地给出了某一耦合方式下的半导体激光器耦合入单模光纤系统的设计；另一方面，对系统的耦合损耗与耦合距离的关系进行了理论计算，并把计算结果与最近的实验报道做了比较，它们基本相吻合，说明此方法是可行的、合理的。从整个设计及理论计算来看，ABCD矩阵方法减少了复杂的计算，从而简化了设计过程，与通常的衍射计算相比，它不失为一种方便、有效的方法，同时它对生产半导体

Imperfection Insensitive Thin Shells

The buckling of axially compressed cylindrical shells and externally pressurized spherical shells is extremely sensitive to even very small geometric imperfections. In practice this issue is addressed by either using overly conservative knockdown factors, while keeping perfect axial or spherical symmetry, or adding closely and equally spaced stiffeners on shell surface. The influence of imperfection-sensitivity is mitigated, but the shells designed from these approaches are either too heavy or very expensive and are still sensitive to imperfections. Despite their drawbacks, these approaches have been used for more than half a century.

This thesis proposes a novel method to design imperfection-insensitive cylindrical shells subject to axial compression. Instead of following the classical paths, focused on axially symmetric or high-order rotationally symmetric cross-sections, the method in this thesis adopts optimal symmetry-breaking wavy cross-sections (wavy shells). The avoidance of imperfection sensitivity is achieved by searching with an evolutionary algorithm for smooth cross-sectional shapes that maximize the minimum among the buckling loads of geometrically perfect and imperfect wavy shells. It is found that the shells designed through this approach can achieve higher critical stresses and knockdown factors than any previously known monocoque cylindrical shells. It is also found that these shells have superior mass efficiency to almost all previously reported stiffened shells.

Experimental studies on a design of composite wavy shell obtained through the proposed method are presented in this thesis. A method of making composite wavy shells and a photogrametry technique of measuring full-field geometric imperfections have been developed. Numerical predictions based on the measured geometric imperfections match remarkably well with the experiments. Experimental results confirm that the wavy shells are not sensitive to imperfections and can carry axial compression with superior mass efficiency.

An efficient computational method for the buckling analysis of corrugated and stiffened cylindrical shells subject to axial compression has been developed in this thesis. This method modifies the traditional Bloch wave method based on the stiffness matrix method of rotationally periodic structures. A highly efficient algorithm has been developed to implement the modified Bloch wave method. This method is applied in buckling analyses of a series of corrugated composite cylindrical shells and a large-scale orthogonally stiffened aluminum cylindrical shell. Numerical examples show that the modified Bloch wave method can achieve very high accuracy and require much less computational time than linear and nonlinear analyses of detailed full finite element models.

This thesis presents parametric studies on a series of externally pressurized pseudo-spherical shells, i.e., polyhedral shells, including icosahedron, geodesic shells, and triambic icosahedra. Several optimization methods have been developed to further improve the performance of pseudo-spherical shells under external pressure. It has been shown that the buckling pressures of the shell designs obtained from the optimizations are much higher than the spherical shells and not sensitive to imperfections.

Um método de matriz resposta com esquema iterativo de inversão parcial por região para problemas unidimensionais de transporte de nêutrons monoenergéticos na formulação de ordenadas discretas

Um método de matriz resposta (RM) é descrito para gerar soluções numéricas livres de erros de truncamento espacial para problemas de transporte de nêutrons monoenergéticos e com fonte fixa, em geometria unidimensional na formulação de ordenadas discretas (SN). O método RM com esquema iterativo de inversão parcial por região (RBI) converge valores numéricos para os fluxos angulares nas fronteiras das regiões que coincidem com os valores da solução analítica das equações SN, afora os erros de arredondamento da aritmética finita computacional. Desenvolvemos um esquema numérico de reconstrução espacial, que fornece a saída para os fluxos escalares de nêutrons em qualquer ponto do domínio definido pelo usuário, com um passo de avanço também escolhido pelo usuário. Resultados numéricos são apresentados para ilustrar a precisão do presente método em cálculos de malha grossa.

LD侧面泵浦固体激光器泵浦光分布模拟

利用Gauss光束通过光学系统的变换规律,将激光二极管阵列发出的光作为Gauss光束处理.应用矩阵光学方法,解析分析与数值模拟相结合,给出了激光二极管阵列侧面泵浦棒状固体激光介质内泵浦光的强度分布.比较了侧面环绕激光二极管阵列数量不同时泵浦光分布的均匀性;以及考虑准直系统后,不同准直透镜焦距时,晶体内泵浦光半径的大小;同时针对泵浦光在晶体内聚焦时的情况进行了简单讨论.将半解析法与光线追迹法所得结果进行了比较,二者十分相近,但前者计算要简单得多.

Estudo do efeito magnetocalórico nos compostos da série Gd1-xDyxAl2

Nesta dissertação, foram investigadas as propriedades magnéticas e magnetocalóricas nos compostos intermetálicos de terras-raras Gd1-xDyxAl2 (x = 0, 0.25, 0.50, 0.75 e 1.00) usando abordagens teórica e experimental. Do ponto de vista teórico, a série Gd1-xDyxAl2 foi descrita através de um modelo para o hamiltoniano magnético, incluindo o efeito Zeeman, interação de troca e a anisotropia de campo elétrico cristalino. As entropias da rede e eletrônica foram consideradas nas aproximações de Debye e de gás de elétrons livres, respectivamente. A parte experimental inclui a preparação do material, sua caracterização e medidas das quantidades magnéticas e magnetocalóricas. Os resultados experimentais e os cálculos teóricos da variação adiabática da temperatura (ΔTad) e da variação isotérmica da entropia (ΔS T), sob variações de campo magnético ao longo da direção de fácil magnetização, estão de bom acordo. O efeito da aplicação do campo magnético ao longo de uma direção de difícil magnetização foi estudado e as componentes da magnetização em função da temperatura foram investigadas. Também foi observado que a temperatura de reorientação de spin, TR, diminui quando a intensidade do campo magnético aumenta. Além disso, as concentrações molares ótimas de um material híbrido formado pelos compostos Gd1-xDyxAl2 (x = 0, 0.25, 0.50, 0.75 e 1.00) foram simuladas usando um método numérico de matriz proposto por Smaili e Chahine. O compósito apresenta um bom intervalo de temperatura para um refrigerador magnético de 60 até 170 K.

反射型磁光多层膜隔离器的频率响应及宽容性研究

通过传输矩阵法分析了材料介电常数的变化对于单缺陷结构的磁光多层膜隔离器性能的响，并提出了一种多缺陷结构的磁光多层膜结构．同单缺陷结构相比，多缺陷结构的旋转角的频谱响应带宽有很大增加，对于材料介电常数变化的宽容性得到了一个数量级的提高．同时这种多缺陷的结构对于膜层厚度的变化和入射角度也有很好的宽容性．

Guided-mode resonant grating filter with an antireflective surface for the multiple channels

In this paper, a new type of guided-mode resonant grating (GMRG) filter with an antireflective surface called the 'moth-eye structure' for the multiple channels is presented by using rigorous coupled-wave analysis (RCWA) and the S-matrix method. Long range, low sidebands and multiple channels are found when the GMRG filters with antireflective surface are illuminated with incident polarization light. It is calculated that the multiple channel phenomenon can be shown when the depth of antireflective surface is increased. Moreover, the wavelengths of the multiple channels can be easily shifted by changing the depth of the homogenous layer which is under the antireflective surface, and the optical properties of GMRG filters such as low sideband reflection and narrow band are not badly spoiled when the depth is changed.

Surface relief resonant Brewster niters with multiple channels

In this paper, a new type of resonant Brewster filters (RBF) with surface relief structure for the multiple channels is first presented by using the rigorous coupled-wave analysis and the S-matrix method. By tuning the depth of homogeneous layer which is under the surface relief structure, the multiple channels phenomenon is obtained. Long range, extremely low sidebands and multiple channels are found when the RBF with surface relief structure is illuminated with Transverse Magnetic incident polarization light near the Brewster angle calculated with the effective media theory of sub wavelength grating. Moreover, the wavelengths of RBF with surface relief structure can be easily shifted by changing the depth of homogeneous layer while its optical properties such as low sideband reflection and narrow band are not spoiled when the depth is changed. Furthermore, the variation of the grating thickness does not effectively change the resonant wavelength of RBF, but have a remarkable effect on its line width, which is very useful for designing such filters with different line widths at desired wavelength.