Force constants and thermodynamic functions of iodine heptafluoride

Normal coordinate analysis of a molecule of the type XY7 (point group D5h) has been carried out using Wilson's FG, matrix method and the results have been utilized to calculate the force constants of IF7 from the available Raman and infrared data. Some of the assignments made previously by Lord and others have been revised and with the revised assignments the thermodynamic quantities of IF7 have been computed from 300°K to 1000°K under rigid rotator and harmonic oscillator approximation.

STBCs with Reduced Sphere Decoding Complexity for Two-User MIMO-MAC

In this paper, Space-Time Block Codes (STBCs) with reduced Sphere Decoding Complexity (SDC) are constructed for two-user Multiple-Input Multiple-Output (MIMO) fading multiple access channels. In this set-up, both the users employ identical STBCs and the destination performs sphere decoding for the symbols of the two users. First, we identify the positions of the zeros in the R matrix arising out of the Q-R decomposition of the lattice generator such that (i) the worst case SDC (WSDC) and (ii) the average SDC (ASDC) are reduced. Then, a set of necessary and sufficient conditions on the lattice generator is provided such that the R matrix has zeros at the identified positions. Subsequently, explicit constructions of STBCs which results in the reduced ASDC are presented. The rate (in complex symbols per channel use) of the proposed designs is at most 2/N-t where N-t denotes the number of transmit antennas for each user. We also show that the class of STBCs from complex orthogonal designs (other than the Alamouti design) reduce the WSDC but not the ASDC.

Optimization of sample preparation for next-generation sequencing with Illumina Genome Analyzer II

The growing interest for sequencing with higher throughput in the last decade has led to the development of new sequencing applications. This thesis concentrates on optimizing DNA library preparation for Illumina Genome Analyzer II sequencer. The library preparation steps that were optimized include fragmentation, PCR purification and quantification. DNA fragmentation was performed with focused sonication in different concentrations and durations. Two column based PCR purification method, gel matrix method and magnetic bead based method were compared. Quantitative PCR and gel electrophoresis in a chip were compared for DNA quantification. The magnetic bead purification was found to be the most efficient and flexible purification method. The fragmentation protocol was changed to produce longer fragments to be compatible with longer sequencing reads. Quantitative PCR correlates better with the cluster number and should thus be considered to be the default quantification method for sequencing. As a result of this study more data have been acquired from sequencing with lower costs and troubleshooting has become easier as qualification steps have been added to the protocol. New sequencing instruments and applications will create a demand for further optimizations in future.

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.

Thermally Induced Demixing in an LCST Mixture in the Presence of Densely Grafted Nanoparticles: Tuning the Graft Chain Length To Induce Thermodynamic Miscibility

The demixing in an LCST mixture of PS/PVME (polystyrene/poly(vinyl methyl ether)) was probed here by melt rheology in the presence of gold nanoparticles which were densely coated with varying graft lengths of PS. The graft density for the gold nanoparticles coated with 3 kDa PS was ca. Sigma = 1.7 chains/nm(2), and that for 53 kDa PS was ca. Sigma = 1.2 chains/nm(2). The evolution of morphology, as the blends transit through the metastable and the unstable envelopes of the phase diagram, and the localization of the gold nanoparticles upon demixing were monitored using in situ hot-stage AFM and confocal Raman imaging. Interestingly, gold nanoparticles coated with 3 kDa polystyrene (PS(3 kDa)-g-nAu) were localized in the PVME phase, whereas gold nanoparticles coated with 53 kDa polystyrene (PS(53 kDa)-g-nAu) were localized in the PS phase of the blend. While the localization of PS(3 kDa)-g-nAu in the PVME phase can be expected to be of entropic origin due to expulsion from the PS phase as R-g,R-matrix chains > R-g,R-grafted chains (where R-g is the radius of gyration of the polymer chain), the localization of PS(53 kDa)-g-nAu in the PS phase is believed to be facilitated by favorable melt/graft interactions. The latter nanoparticles also delayed the demixing by 12 degrees C with respect to the neat mixture. The observed changes were addressed in context to enthalpic interactions between the grafted PS and the free PS, the entropic losses (deformational entropic losses on blending, translational entropic loss of the free PS, and the conformational entropic loss of the grafted PS), and the interface of the grafted and the free chains.

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.

A high order accurate difference scheme for complex flow fields

A high order accurate finite difference method for direct numerical simulation of coherent structure in the mixing layers is presented. The reason for oscillation production in numerical solutions is analyzed, It is caused by a nonuniform group velocity of wavepackets. A method of group velocity control for the improvement of the shock resolution is presented. In numerical simulation the fifth-order accurate upwind compact difference relation is used to approximate the derivatives in the convection terms of the compressible N-S equations, a sixth-order accurate symmetric compact difference relation is used to approximate the viscous terms, and a three-stage R-K method is used to advance in time. In order to improve the shock resolution the scheme is reconstructed with the method of diffusion analogy which is used to control the group velocity of wavepackets. (C) 1997 Academic Press.

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.

The reduced-alpha-width of the lowest 1¯ state of ^(16)O

Cross sections for the reaction ¹²C(α,γ)¹⁶O have been measured for a range of center-of-mass alpha particle energies extending from 1.72 MeV to 2.94 MeV. Two 8"x5" NaI (Tℓ) crystals were used to detect gamma rays; time-of-flight technique was employed to suppress cosmic ray background and background due to neutrons arising mainly from the ¹³C(α,n)¹⁶O reaction. Angular distributions were measured at center-of-mass alpha energies of 2.18, 2.42, 2.56 and 2.83 MeV. Upper limits were placed on the amount of radiation cascading through the 6.92 or 7.12-MeV states in ¹⁶O. By means of theoretical fits to the measured electric dipole component of the total cross section, in which interference between the 1¯ states in ¹⁶O at 7.12 MeV and at 9.60 MeV is taken into account, it is possible to extract the dimensionless, reduced-alpha-width of the 7.12-MeV state in ¹⁶O. A three-level R-matrix parameterization of the data yields the width Θ_α,F² = 0.14^+0.10_-0.08. A "hybrid" R-matrix-optical-model parameterization yields Θ_α,F² = 0.11^+0.11_-0.07. This quantity is of crucial importance in determining the abundances of ¹²C and ¹⁶O at the end of helium burning in stars.

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.