Sound transmission prediction by 3-D elasticity theory

The problem of sound transmission through layered panel structures is studied with the exact theory of three-dimensional (3-D) elasticity. The exact solution to the 3-D elasticity equations is obtained by the use of the Fourier spectral method. Based on this analytical solution, a transfer matrix is derived that relates the spectral displacements and stresses on the one surface of the panel to those on the opposite panel surface. The transfer matrix is then used to develop the analytical solutions for sound reflection and transmission coefficients. Explicit, concise expressions are obtained for the analytical solutions of the acoustic transmission and reflection coefficients under the general conditions of layered anisotropic panels. Examples are given for both single-layer and sandwich panels. Predictions on sound transmission from the 3-D elasticity theory are compared with available data from other methods, and the results are discussed.     

Assessment of sandwich models for the prediction of sound transmission loss in unidirectional sandwich panels

The consistent higher-order approach and the two-parameter foundation formulation are used for the derivation of sound transmission loss in symmetric unidirectional (infinitely wide) sandwich panels with isotropic face sheets. In both models, transmission loss is calculated using decoupled equations representing symmetric and anti-symmetric motions of a sandwich panel. The closed-form expressions for impedances and transmission coefficient of a symmetric sandwich panel with an isotropic core are derived for the two-parameter foundation model. A comparison between the numerical predictions based on the two sandwich models and available experimental data shows that the consistent higher-order formulation can be used to predict the transmission loss in symmetric sandwich panels with both honeycomb and isotropic cores. For prediction of transmission loss of symmetric sandwich panels with an isotropic core, the two-parameter foundation model is more convenient, while the consistent higher-order approach is more accurate.     

Conformational analysis: a new approach by means of chemometrics

In conformational analysis, the systematic search method completely maps the space but suffers from the combinatorial explosion problem because the number of conformations increases exponentially with the number of free rotation angles. This study introduces a new methodology of conformational analysis that controls the combinatorial explosion. It is based on a dimensional reduction of the system through the use of principal component analysis. The results are exactly the same as those obtained for the complete search but, in this case, the number of conformations increases only quadratically with the number of free rotation angles. The method is applied to a series of three drugs: omeprazole, pantoprazole, lansoprazole-benzimidazoles that suppress gastric-acid secretion by means of H+, K+-ATPase enzyme inhibition.     

Transverse magnetization transfer under planar mixing conditions in spin systems consisting of three coupled spins 1/2

Polarization transfer under planar mixing conditions is a widely used tool in modern NMR-experiments. In the case of two coupled spins 1/2 or a chain of three or more spins 1/2 with only nearest neighbor couplings, it is only possible to transfer a single magnetization component (longitudinal magnetization in the principle axis system of the planar coupling tensors). However, if all couplings in a three-spin system are non-zero, it turns out that all magnetization components can be efficiently transferred even under strictly planar mixing conditions. In this article a detailed theoretical analysis is presented based on analytical transverse coherence transfer functions and on the underlying commutator algebra. In addition, transverse magnetization transfer is demonstrated experimentally. The results show that in highly coupled spin systems, as for example in the case of partially aligned samples with many residual dipolar couplings, special care has to be taken to avoid phase distortions if planar mixing steps are used.     

Powder MAS NMR lineshapes of quadrupolar nuclei in the presence of second-order quadrupole interaction

We derive a complete analytical solution for the powder magic angle spinning (MAS) nuclear magnetic resonance (NMR) lineshape in the presence of second-order quadrupole interaction, considering a radiofrequency (rf) pulse of finite width, a finite MAS frequency, and a non-zero asymmetry parameter. I_x is calculated using two approaches. The first applies time-dependent perturbation theory in the presence of the rf pulse and stationary perturbation theory (SPT) in its absence. The second is based on the Magnus expansion of the density matrix in the interaction representation during the pulse and SPT in its absence. We solve the problem in the laboratory frame using the properties of the Fourier transform and spin operators. Diagonalisation is not required. Both approaches agree well with each other under all conditions and also with the transition probability approach for the central transition. The Magnus expansion exists at all times and the effect of the non-secular terms is negligible. We describe an analytical method of averaging I_x over the Euler angles and simulate the ¹¹B MAS NMR lineshapes for crystalline and vitreous B₂O₃. A critical analysis is given of all earlier calculations of the MAS NMR lineshape.     

An integrated approach to the study of the tautomerism of 4‐((Phenylimino)methyl) naphthalene‐1‐ol

The aim of the current report is to shed light on the tautomerism of 4‐((Phenylimino)methyl) naphthalene‐1‐ol in solution, which was studied by UV–Vis spectroscopy and quantum chemical calculations. It was found that this compound does not have the typical tautomeric behavior of its analog 4‐Phenylazo‐naphthalen‐1‐ol. The complicated equilibrium between the enol‐ and keto‐like forms and two kinds of dimers that can exist in solution, is strongly dependent on the proton acceptor/donor abilities of the solvent. Using advanced data treatment quantitative information about the tautomeric and dimeric equilibrium constants was obtained. Copyright © 2007 John Wiley & Sons, Ltd.     

Detection of Frozen–Thawed Duck Fatty Liver by MALDI-TOF Mass Spectrometry: A Chemometrics Study

The marketing of poultry livers is only authorized as fresh, frozen, or deep-frozen. The higher consumer demand for these products for a short period of time may lead to the marketing of frozen–thawed poultry livers: this constitutes fraud. The aim of this study was to design a method for distinguishing frozen–thawed livers from fresh livers. For this, the spectral fingerprint of liver proteins was acquired using Matrix-Assisted Laser Dissociation Ionization-Time-Of-Flight mass spectrometry. The spectra were analyzed using the chemometrics approach. First, principal component analysis studied the expected variability of commercial conditions before and after freezing–thawing. Then, the discriminant power of spectral fingerprint of liver proteins was assessed using supervised model generation. The combined approach of mass spectrometry and chemometrics successfully described the evolution of protein profile during storage time, before and after freezing-thawing, and successfully discriminated the fresh and frozen–thawed livers. These results are promising in terms of fraud detection, providing an opportunity for implementation of a reference method for agencies to fight fraud.     

General Analytic Solutions and Complementary Variational Principles for Large Deformation Nonsmooth Mechanics

This paper presents a nonlinear dual transformation method and general complementary energy principle for solving large deformation theory of elastoplasticity governed by nonsmooth constitutive laws. It is shown that by using this method and principle, the nonconvex and nonsmooth total potential energy is dual to a smooth complementary energy functional, and fully nonlinear equilibrium equations in finite deformation problems can be converted into certain tensor equations. The algebraic relation between the first and the second Piola–Kirchhoff stresses are revealed. A closed form solution for general three-dimensional large deformation boundary value problems is obtained. The properties of this general solution are clarified by a triality extremum principle. This triality theory reveals an important phenomenon in nonconvex variational problems. Applications are illustrated by nonlinear, nonsmooth equilibrium problems in Hencky's plasticity, 3D cylindrical structures and post buckling analysis of elastoplastic bar with jumping and hardening effects. The idea and methods presented in this paper can be used and generalized to solve many nonlinear boundary value problems in finite deformation theory.Sommario. Il lavoro presenta un metodo di trasformazione duale nonlineare ed un principio generale di energia complementare per la soluzione di problemi di teoria elastoplastica in grandi deformazioni governati da leggi costitutive con discontinuità. Si mostra come, usando il metodo ed il principio proposti, l' energia potenziale totale discontinua e nonconvessa duale di un funzionale energia complementare continuo, e le equazioni di equilibrio nonlineare in problemi di deformazione finita, possano essere convertite in equazioni tensoriali. Vengono mostrate le relazioni algebriche fra il primo ed il secondo tensore delle tensioni di Piola–Kirchhoff. Si ottiene una soluzione in forma chiusa per problemi al contorno generali tridimensionali in grandi deformazioni. Le proprietà di tale soluzione generale vengono chiarite per mezzo di un principio estremale di trialità. La eoria della trialità evidenzia un fenomeno importante in problemi variazionali nonconvessi. Vengono presentate applicazioni a problemi di equilibrio nonlineare con discontinuità in situazioni di plasticità alla Hencky, strutture cilindriche in 3D, e nell'analisi postcritica di una barra elastoplastica con effetti hardening e di jumping. L'idea ed i metodi presentati in questo lavoro possono essere usati e generalizzati per risolvere molti problemi al contorno nonlineari nella teoria delle deformazioni finite.