Vibration Analysis of Non-linear 6-parameter Prestressed Shells

Within the framework of the nonlinear six-parameter shell theory we discuss the influence of initial (residual) stresses on the eigen-frequencies. We derive the linearized boundary-value problems and formulate the Rayleigh variational principle which gives the possibility to estimate the eigen-frequencies of the prestressed shell. The Rayleigh quotient of the shell with initial stresses is represented as a sum of two terms. The first term depends on elastic moduli of the shell while the second one is determined by initial stress and couple stress tensors acting on the shell.     

Static equilibrium of a thermoelastic half-plane: Green’s functions and solutions in integrals

This article presents in a closed form new influence functions of a unit point heat source on the displacements for three boundary value problems of thermoelasticity for a half-plane. We also obtain the corresponding new integral formulas of Green’s and Poisson’s types that directly determine the thermoelastic displacements and stresses in the form of integrals of the products of specified internal heat sources or prescribed boundary temperature and constructed already thermoelastic influence functions (kernels). All these results are presented in terms of elementary functions in the form of three theorems. Based on these theorems and on derived early by author the general Green-type integral formula, we obtain in elementary functions new solutions to two particular boundary value problems of thermoelasticity for half-plane. The graphical presentation of the temperature and thermal stresses of one concrete boundary value problems of thermoelasticity for half-plane also is included. The proposed method of constructing thermoelastic Green’s functions and integral formulas is applicable not only for a half-plane, but also for many other two- and three-dimensional canonical domains of different orthogonal coordinate systems.     

Development of a selective chemical etch to improve the conversion efficiency of Zn-rich Cu2ZnSnS4 solar cells

Improvement of the efficiency of Cu(2)ZnSnS(4) (CZTS)-based solar cells requires the development of specific procedures to remove or avoid the formation of detrimental secondary phases. The presence of these phases is favored by the Zn-rich and Cu-poor conditions that are required to obtain device-grade layers. We have developed a selective chemical etching process based on the use of hydrochloric acid solutions to remove Zn-rich secondary phases from the CZTS film surface, which are partly responsible for the deterioration of the series resistance of the cells and, as a consequence, the conversion efficiency. Using this approach, we have obtained CZTS-based devices with 5.2% efficiency, which is nearly twice that of the devices we have prepared without this etching process.     

Variable-temperature (17)o NMR studies allow quantitative evaluation of molecular dynamics in organic solids

We report a comprehensive variable-temperature solid-state (17)O NMR study of three (17)O-labeled crystalline sulfonic acids: 2-aminoethane-1-sulfonic acid (taurine, T), 3-aminopropane-1-sulfonic acid (homotaurine, HT), and 4-aminobutane-1-sulfonic acid (ABSA). In the solid state, all three compounds exist as zwitterionic structures, NH(3)(+)-R-SO(3)(-), in which the SO(3)(-) group is involved in various degrees of O···H-N hydrogen bonding. High-quality (17)O NMR spectra have been obtained for all three compounds under both static and magic angle spinning (MAS) conditions at 21.1 T, allowing the complete set of (17)O NMR tensor parameters to be measured. Assignment of the observed (17)O NMR parameters to the correct oxygen sites in the crystal lattice was achieved with the aid of DFT calculations. By modeling the temperature dependence of (17)O NMR powder line shapes, we have not only confirmed that the SO(3)(-) groups in these compounds undergo a 3-fold rotational jump mechanism but also extracted the corresponding jump rates (10(2)-10(5) s(-1)) and the associated activation energies (E(a)) for this process (E(a) = 48 ± 7, 42 ± 3, and 45 ± 1 kJ mol(-1) for T, HT, and ABSA, respectively). This is the first time that SO(3)(-) rotational dynamics have been directly probed by solid-state (17)O NMR. Using the experimental activation energies for SO(3)(-) rotation, we were able to evaluate quantitatively the total hydrogen bond energy that each SO(3)(-) group is involved in within the crystal lattice. The activation energies also correlate with calculated rotational energy barriers. This work provides a clear illustration of the utility of solid-state (17)O NMR in quantifying dynamic processes occurring in organic solids. Similar studies applied to selectively (17)O-labeled biomolecules would appear to be very feasible.     

Simulations of nematic homopolymer melts using particle-based models with interactions expressed through collective variables

We develop a hybrid Monte Carlo approach for modelling nematic liquid crystals of homopolymer melts. The polymer architecture is described with a discrete worm-like chain model. A quadratic density functional accounts for the limited compressibility of the liquid, while an additional quadratic functional of the local orientation tensor of the segments captures the nematic ordering. The approach can efficiently address large systems parametrized according to volumetric and conformational properties, representative of real polymeric materials. The results of the simulations regarding the influence of the molecular weight on the isotropic-nematic transition are compared to predictions from a Landau-de Gennes free energy expansion. The formation of the nematic phase is addressed within Rouse-like dynamics, realized using the current model.     

Structure-property relations and thermodynamic properties of monoclinic petalite, LiAlSi(4)O(10)

Structure-property relations of monoclinic petalite, LiAlSi(4)O(10), were determined by experiment and atomistic modeling based on density functional theory. The elastic stiffness coefficients were measured between room temperature and 570?K using a combination of the plate-resonance technique and resonant ultrasound spectroscopy. The thermal expansion was studied between 100 and 740?K by means of dilatometry. The heat capacity between 2 and 398?K has been obtained by microcalorimetry using a quasi-adiabatic calorimeter. The experimentally determined elastic stiffness coefficients were employed to benchmark the results of density functional theory based model calculations. The values in the two data sets agreed to within a few GPa and the anisotropy was very well reproduced. The atomistic model was then employed to predict electric field gradients, the lattice dynamics and thermodynamic properties. The theoretical charge density was analyzed to investigate the bonding between atoms.     

Linearization of the MS response function: case study for metformin assay in plasma samples for bioequivalence purposes

Calibration data of LC-MS/MS rarely fit the pure least square regression model, especially for large concentration intervals. The response function of the MS instrument is corrected by weighted regression models or logarithms. The choice of a response linearization method is based on results produced through back-interpolation of experimental data and/or evaluation of correlation coefficients. Two bioequivalence studies carried out for pharmaceutical formulations containing metformin gave us the opportunity to appreciate the impact of the MS response linearization method (logarithm and 1/x weighted linear regression) on method quality characteristics. The sample preparation was based on protein precipitation with acetonitrile. Chromatographic separation was achieved on a Zorbax CN column (mobile phase acetonitrile and aqueous 10 m m ammonium acetate solution, pH 3.5). Tandem MS detection was performed on a triple quadrupole spectrometer equipped with an electrospray source, operated under positive-ion mode. The method was validated and used for evaluation of the bioequivalence of formulations containing 500 and 1000 mg metformin. The 500 mg metformin study used logarithms for linearization of the detector response, while the 1000 mg metformin study was based on 1/x linear weighted regression. Data resulting from validations and studies completion were compared with evaluate the impact of the response linearization on the method quality characteristics.     

Light localization in nonuniformly randomized lattices

We address Anderson localization of light in disordered optical lattices where the disorder strength varies across the transverse direction. Such variation changes the preferred domains where formation of localized eigenmodes is most probable, hence drastically impacting light localization properties. Thus, step-like disorder results in formation of modes with different decay rates at both sides of the interface, while a smoothly varying disorder yields appearance of modes that are extended within weakly disordered domains and rapidly fade away in strongly disordered domains.