On the Solution of Discontinuous IVPs by Adaptive Runge–Kutta Codes

In this paper an automatic technique for handling discontinuous IVPs when they are solved by means of adaptive Runge–Kutta codes is proposed. This technique detects, accurately locates and passes the discontinuities in the solution of IVPs by using the information generated by the code along the numerical integration together with a continuous interpolant of the discrete solution. A remarkable feature is that it does not require additional information on the location of the discontinuities. Some numerical experiments are presented to illustrate the reliability and efficiency of the proposed algorithms.     

Zur Bestimmung des St?rkegehaltes in der Gerste und in anderen Getreidearten

Ohne Zusammenfassung     

On the Development of Fundamentally New Organic Reagents

Based on an analysis of the processes of intramolecular signal transfer (the ordered motion of a quasiparticle, vibron) and structural isomerization, it was pointed out that, in principle, reagents of a new type can be developed with analytical effects fundamentally different from usual ones. The type of analytical response can vary depending on the molecular structure and intramolecular processes induced. General principles of the molecular design of systems of this kind are discussed.     

Enhanced visualization methods for interpretation of wind tunnel data

Journal of Visualization -     

Formation, isolation and characterization of an AB-biaryl atropisomer of oritavancin

Oritavancin is a semi-synthetic glycopeptide antibiotic which is structurally related to vancomycin. When oritavancin bisphosphate is dried in vacuo with heat, a new compound forms. This new compound is stable only in the solid state and reverts to oritavancin in solution. Highly enriched samples of this compound were obtained by preparative HPLC and the structure of this compound was elucidated by using one and two-dimensional (¹H and ¹³C) NMR spectroscopy in conjunction with computer-assisted molecular modeling. It has been determined that oritavancin adopts a conformation similar to that of vancomycin in solution, while the new compound is the unnatural R-AB-biaryl atropisomer of oritavancin. This is the first observation and isolation of an AB-biaryl atropisomer in an intact member of the vancomycin family of glycopeptide antibiotics.     

Triruthenium dodecacarbonyl/triphenylphosphine catalyzed dehydrogenation of primary and secondary alcohols

Dehydrogenation of alcohols into aldehydes and ketones by Ru₃(CO)₁₂/PPh₃ based homogeneous catalysis has been investigated as an alternative for the classical Oppenauer oxidation. Several catalytic systems have been screened in the Oppenauer-like oxidation of alcohols. A systematic study of various combinations of Ru₃(CO)₁₂, mono- and bidentate ligands and hydride acceptors was performed to enable dehydrogenation of primary alcohols to stop at the aldehyde stage. Among many H-acceptors screened, diphenylacetylene (tolane) proved the most suitable judged from its smooth reduction. Electron rich and deficient analogues of tolane have been synthesized and, based on competition experiments between these H-acceptors, a tentative catalytic cycle for the Ru₃(CO)₁₂/PPh₃-catalyzed dehydrogenations has been proposed.     

Gaussian Approximations in the Stochastic Theory of Spontaneous Ignition of Coal Particles

Stochastic models of the process of spontaneous ignition of coal particles are distinguished by a pronounced nonlinearity due to the Arrhenius approximation for the constant of the reaction rate and by a complex structure of the stochastic component (noise). We present models describing the dynamics of the distribution of this quantity. The models obtained consist of nonlinear ordinary differential equations, which are solved by numerical methods with the use of computer technologies.     

Influence of Conditions of Zinc Selenide Oxidation with Atmospheric Oxygen on the Composition of Volatile Products

The qualitative and quantitative composition of volatile products of zinc selenide oxidation with atmospheric oxygen was determined. The influence of the process conditions on quantitative composition of the volatile products was studied.