Waves in an elastic tube filled with a heterogeneous fluid of variable viscosity

By treating the artery as a prestressed thin elastic tube and the blood as an incompressible heterogeneous fluid with variable viscosity, we studied the propagation of weakly non-linear waves in such a composite medium through the use of reductive perturbation method. By assuming a variable density and a variable viscosity for blood in the radial direction we obtained the perturbed Korteweg-deVries equation as the evolution equation when the viscosity is of order of ε^3/2. We observed that the perturbed character is the combined result of the viscosity and the heterogeneity of the blood. A progressive wave type of solution is presented for the evolution equation and the result is discussed. The numerical results indicate that for a certain value of the density parameter sigma, the wave equation loses its dispersive character and the evolution equation degenerates. It is further shown that, for the perturbed KdV equation both the amplitude and the wave speed decay in the time parameter τ.     

Ramanspektroskopische Untersuchungen an Seleninyldibromid

TheRaman spectra of solid and molten SeOBr₂ as well as of a CCl₄ solution have been recorded for the first time. The spectra indicate associated molecules in the molten state and relatively strong intermolecular interactions in the solid. Monomeric pyramidal molecules are present in the CCl₄ solution. An assignment will be discussed in analogy to SeOCl₂.

     

Analyses of representative biomarkers of exposure and effect by chromatographic, mass spectrometric, and nuclear magnetic resonance techniques: method development and application in life sciences

Biomarkers are essential tools in monitoring studies, which include environmental monitoring, biological monitoring, biological effect monitoring, and health surveillance, as well as drug development processes. Their discovery, validation, and analysis require highly sensitive and selective analytical technologies. In this regard, gas and liquid chromatography, mass spectrometry, and nuclear magnetic resonance spectroscopy have facilitated great achievements in all these areas. In addition and closely related to biomarkers, the ongoing developments in these techniques promise a better understanding of the nature and mechanisms of toxic effects originating from various chemical, biological, or physical sources. This Review compiles studies performed on selected biomarkers with respect to both method development and application. Section 1 summarizes the concept of biomarkers; their application in various industrial/occupational, agricultural, drug developmental, and medical/clinical platforms. This section also focuses on biotransformation studies in close relation to biomarker discovery and validation, and on major techniques utilized in this area. In Section 2, biotransformation of volatile anesthetics in humans with a focus on mercapturic acid derivatives as potential biomarkers of effect is reviewed. The use of GC-ECD, GC/MS, and 19F-NMR in these studies is described. Section 3 focuses on the analysis of aldehydic lipid peroxidation degradation products by GC-ECD in mammalian cells in which oxidative stress induced chemically, and in humans after various challenges; anesthetic exposure, ischemia-reperfusion, and controlled endurance exercise. In Section 4, method development for protein and DNA oxidation products by LC-tandem MS and its application in mammalian cells and in humans are summarized. Possibilities, limitations, and future perspectives are discussed in Section 5.     

Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint

Molecular structures of stable tautomers of dimedone [5,5-dimethyl-cyclohexane-1,3-dione (1) and 3-hydroxy-5,5-dimethylcyclohex-2-enone (2)] were optimized and vibrational frequencies were calculated in five different organic solvents (dimethylsulfoxide, methanol, acetonitrile, dichloromethane and chloroform). Geometry optimizations and harmonic vibrational frequency calculations were performed at DFT 6-31+G(d,p), DFT 6-311++G(2d,2p), MP2 6-311++G (2d,2p) and MP2 aug-cc-pVDZ levels for both stable forms of dimedone. Experimental FT-IR spectra of dimedone have also been recorded in the same solvents. A new approach was developed in order to determine tautomers’ ratio using both experimental and theoretical data in Lambert–Beer equation. Obtained results were compared with experimental results published in literature. It has been concluded that while DFT 6-31+G(d,p) method provides accurate enol ratio in DMSO, MeOH, and DCM, in order to obtain accurate results for the other solvents the MP2 aug-cc-pVDZ level calculations should be used for CH₃CN and CHCl₃ solutions.     

Structural and electronic properties of wurtzite,zincblende and rocksalt Al1 − xInxN ternary alloys at ambient and high pressure

ABSTRACT

Although AlInN is originally a wurtzite structure, zincblende and rocksalt are other potential phases. It will be interesting to have a comparative study of the physical properties of this compound in various phases. A DFT-based study of wurtzite, zincblende and rocksalt phases of AlInN alloys is carried out. Structural (lattice parameter, bulk modulus) and electronic properties (energy band gap, and electron effective mass) of the Al_{1??? x}In_xN alloys are investigated, at ambient pressure, throughout the whole range of indium contents for all considered phases. High pressure effects on the studied parameters are also examined, with the phase transition pressures computed for different values of In concentrations, and compared with available data. Structural density functional calculations are performed with Perdew–Burke–Ernzerhof gradient-corrected functional for solids (PBEsol), while electronic structure is computed with the modified Becke–Johnson (TB-mBJ) potential exchange to ensure a better accuracy of calculated the band gaps. Alloy randomness is taken into account using a special quasi-random structure.