Modeling of piezoelectric transducers with combined pseudospectral and finite-difference methods

A new hybrid finite-difference (FD) and pseudospectral (PS) method adapted to the modeling of piezoelectric transducers (PZTs) is presented. The time-dependent equations of propagation are solved using the PS method while the electric field induced in the piezoelectric material is determined through a FD representation. The purpose of this combination is to keep the advantages of both methods in one model: the adaptability of FD representation to model piezoelectric elements with various geometries and materials, and the low number of nodes per wavelength required by the PS method. This approach is implemented to obtain an accurate algorithm to simulate the propagation of acoustic waves over large distances, directly coupled to the calculation of the electric field created inside the piezoelectric material, which is difficult with classical algorithms. These operations are computed using variables located on spatially and temporally staggered grids, which attenuate Gibbs phenomenon and increase the algorithm's accuracy. The two-dimensional modeling of a PZT plate excited by a 50 MHz sinusoidal electrical signal is performed. The results are successfully compared to those obtained using the finite-element (FE) algorithm of ATILA software with configurations spatially and temporally adapted to the FE requirements. The cost efficiency of the FD-PS time-domain method is quantified and verified.     

RELATIONSHIP BETWEEN SURVIVAL AND THYMINE-DIMER EXCISION IN ULTRAVIOLET-IRRADIATED ESCHERICHIA COLI

Abstract— The influence of amino acid prestarvation on both the resistance to u.v. light and excision of thymine dimers of bacterial strains E. coli B/r hcr ⁺ thy- trp ^-, E. coli B/r hcr ^-thy^- trp ^-, and E, coli 15 T^- 555–7 thy ^- meth ^- trp ^- arg ^- has been studied.
The prestarvation increased the resistance of all the strains but reasonably inhibited excision of thymine dimers. Thus the enhancement of u.v. resistance after amino acid prestarvation was not due to more complete excision of thymine dimers.     

Comparing Nonsmooth Nonconvex Bundle Methods in Solving Hemivariational Inequalities

Hemivariational inequalities can be considered as a generalization of variational inequalities. Their origin is in nonsmooth mechanics of solid, especially in nonmonotone contact problems. The solution of a hemivariational inequality proves to be a substationary point of some functional, and thus can be found by the nonsmooth and nonconvex optimization methods. We consider two type of bundle methods in order to solve hemivariational inequalities numerically: proximal bundle and bundle-Newton methods. Proximal bundle method is based on first order polyhedral approximation of the locally Lipschitz continuous objective function. To obtain better convergence rate bundle-Newton method contains also some second order information of the objective function in the form of approximate Hessian. Since the optimization problem arising in the hemivariational inequalities has a dominated quadratic part the second order method should be a good choice. The main question in the functioning of the methods is how remarkable is the advantage of the possible better convergence rate of bundle-Newton method when compared to the increased calculation demand.     

High frequency ultrasound imaging of whole blood gelation and retraction during in vitro coagulation

Blood coagulation is a series of biochemical reactions resulting in the mechanical transformation of liquid blood into a gel. As a consequence, ultrasound, being mechanical waves, can provide specific details on the dynamics of coagulation. In fact, previous high-frequency ultrasound monitoring studies have shown drastic changes in ultrasound velocity and attenuation during whole blood coagulation and a model discussing the observed mechanical transformations was proposed. In this paper, a technique of visualization of the clotting mechanism is introduced, which complements and revises the previous hypotheses. This method is based on the monitoring of scatterers (red blood cells) movement through a time correlation of 20 MHZ rf signals. It allows the computing of both a displacement map revealing local details and disparities and a parameter quantifying the global structural behavior. Qualitative results for two typical samples show that the technique provides new insights on the gelation dynamics. A quantitative analysis computed from 12 healthy subjects found that the changes in the structural parameters are significantly correlated to the changes in velocity and attenuation, both dependent on the mechanical transformations in the sample. The previous model is therefore revised and a new way to measure gel and retraction times is proposed.     

Molecular vibrations and lattice dynamics of ortho-terphenyl

Infrared and Raman spectra of crystalline, melted and solvated ortho-terphenyl and its perdeuterated isotopomer, D₁₄-ortho-tephenyl, have been recorded. Optimized geometries and vibrational frequencies were calculated by the semiempirical RHF/AM1 method and by DFT using the B3LYP functional and 6–31G(d) basis set. In both cases the lowest energy conformation is of C₂ symmetry. With the scaled AM1 and B3LYP/6-31G(d) force fields the average error in reproducing the experimental molecular vibrational frequencies is 13cm^?1 and 5cm^?1, respectively. The AM1 potential energy surface for phenyl torsions was mapped on a 15° grid. The barrier to concerted internal rotation is estimated to lie between 3 kJ mol^?1 and 6kJ mol^?1. The calculations of the lattice dynamics at k = 0 in the low temperature fully ordered crystal phase of parent and deuterated ortho-terphenyl were performed with inclusion of six low lying intramolecular vibrations. The conformational change of the ortho-terphenyl molecule induced by crystal packing forces was taken into account by re-defining the unperturbed molecular vibrational state. Although an accurate assignment of lattice vibrations was not possible, the calculated spectra give quite a reasonable picture of the low frequency dynamics in crystalline ortho-terphenyl. The relevance of the results obtained to the glass forming property of ortho-terphenyl is discussed.     

QSARs for Photoinduced Toxicity of Aromatic Compounds

Abstract

This paper reviews the results of a series of efforts to develop QSAR models for aromatic chemicals whose toxicity is enhanced by the ultraviolet radiation present in sunlight. Photoinduced toxicity of polycyclic aromatic hydrocarbons (PAHs) was found to be a result of competing factors: structural (such as molecular stability and light absorbance) and external (irradiation energy and intensity). These two factors interact, producing a complex, multilinear relationship between toxicity and electronic structure. The HOMO-LUMO gap provided a useful ground-state index to explain the persistence, light absorption, and eventually, the photoinduced toxicity of PAHs. The derived QSAR clearly distinguished phototoxic differences between pairs of structurally similar PAHs, such as phenanthrene and anthracene, benzo [a] anthracene and tetracene, et cetera. Those PAHs exhibiting photoinduced toxicity were consistently within a specific range of the electronic parameter. Further modeling revealed a significant correlation between molecular electronic structure of excited-state PAHs and toxicity. The effect of substituents on photoinduced acute toxicity of PAHs also was investigated. Some substituents such as alkyl and hydroxy moieties do not significantly reduce the HOMO-LUMO gap of parent PAHs. Nitro- and chloro- moieties cause more significant variations of the HOMO-LUMO gap. It is concluded that photoinduced toxicity of PAHs is mainly dictated by the electronic structure of the parent chemicals. Evaluation of the phototoxicity of flexible aromatic molecules (α-terthienyls), generally supported the PAH models.     

The TRASGO Project. Present Status and Results

Physics of Atomic Nuclei - The TRASGO project develops high resolution tracking detectors, sensitive to single electrons and muons as well as to bundles of both kinds of particles. Two detectors...     

5,5-Diphenyl-3-hydroxy-hydantoin

Zusammenfassung Für die Synthese von 5,5-Diphenyl-3-hydroxy-hydantoin wird ,-Diphenyl-glycin mit COCl₂ in das Leuchs-Anhydrid übergeführt, welches mit O-Benzyl-hydroxylamin das ,-Diphenylglycin-benzyloxyamid ergibt. Cyclisierung mit COCl₂ führt zum Hydantoinring. Die O-Benzylgruppe wird mit HBr in Eisessig oder durch katalytische Hydrierung entfernt. Die IR- und UV-Spektren der Titelverbindung sowie ihr pK _A-Wert werden angegeben. Versuche, die Titelverbindung zu einem Nitroxid-Radikal zu oxidieren, schlugen fehl; sie zeigt keine antiepileptische oder antikonvulsive Wirksamkeit.

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5.5-diphenyl-3-hydroxy-hydantoin

The synthesis of 5,5-diphenyl-3-hydroxy-hydantoin is reported. ,-Diphenyl-glycine is treated with phosgene to give a Leuchs anhydride, which in turn is reacted with O-benzyl-hydroxylamine to form the ,-diphenyl-glycine-benzyloxyamide. Cyclisation to the hydantoin is effected with COCl₂. Finally the O-protecting group is removed by either HBr in acetic acid or catalytic hydrogenation. The IR-and UV-spectra and the pK _A-value of the title compound are reported. Attempts to oxidize the title compound to a nitroxide-radical failed. The title compound shows no antiepileptic or anticonvulsive activity.

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Meinem verehrten Lehrer, Herrn Prof. Dr.H. Bretschneider, zum 65. Geburtstag gewidmet.     

Synthesis and molecular docking study of novel COVID-19 inhibitors

In 2020, the world tried to combat the corona virus (COVID-19) pandemic. A proven treatment method specific to Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is still not found. In this study, seven new antiviral compounds were designed for COVID-19 treatment. The ability of these compounds to inhibit COVID-19’s RNA processing was calculated by the molecular docking study. It has been observed that the compounds can have high binding affinities especially against NSP12 (between -9.06 and -8.00 kcal/mol). The molecular dynamics simulation of NSP12-ZG 7 complex proved the stability of interaction. The synthesis of two most active molecules was performed by one-pot reaction and characterized by FT-IR, ¹H-NMR, ¹³C-NMR, and mass spectroscopy. The compounds presented with their synthesis are inhibitory core structures against SARS-CoV-2 infection.     

Temporal analysis of tissue displacement induced by a transient ultrasound radiation force

One of the stress sources that can be used in dynamic elastography imaging methods is the acoustic radiation force. However, displacements of the medium induced by this stress field are generally not fully understood in terms of spatial distribution and temporal evolution. A model has been developed based on the elastodynamic Green's function describing the different acoustic waves generated by focused ultrasound. The function is composed of three terms: two far-field terms, which correspond to a purely longitudinal compression wave and a purely transverse shear wave, and a coupling near-field term which has a longitudinal component and a transverse component. For propagation distances in the shear wavelength range, the predominant term is the near field term. The displacement duration corresponds to the propagation duration of the shear wave between the farthest source point and the observation point. This time therefore depends on the source size and the local shear modulus of the tissue. Evolution of the displacement/time curve profile, which is directly linked to spatial and temporal source profiles, is computed at different radial distances, for different durations of force applications and different shear elastic coefficients. Experimental results performed with an optical interferometric method in a homogeneous tissue-mimicking phantom agreed with the theoretical profiles.