Notes on entropic characteristics of quantum channels

One of most important issues in quantum information theory concerns transmission of information through noisy quantum channels. We discuss a few channel characteristics expressed by means of generalized entropies. Such characteristics can often be treated in line with more usual treatment based on the von Neumann entropies. For any channel, we show that the q-average output entropy of degree q ≥ 1 is bounded from above by the q-entropy of the input density matrix. The concavity properties of the (q, s)-entropy exchange are considered. Fano type quantum bounds on the (q, s)-entropy exchange are derived. We also give upper bounds on the map (q, s)-entropies in terms of the output entropy, corresponding to the completely mixed input.     

Shock-wave model of acoustic cavitation

Shock-wave model of liquid cavitation due to an acoustic wave was developed, showing how the primary energy of an acoustic radiator is absorbed in the cavitation region owing to the formation of spherical shock-waves inside each gas bubble. The model is based on the concept of a hypothetical spatial wave moving through the cavitation region. It permits using the classical system of Rankine-Hugoniot equations to calculate the total energy absorbed in the cavitation region. Additionally, the model makes it possible to explain some newly discovered properties of acoustic cavitation that occur at extremely high oscillatory velocities of the radiators, at which the mode of bubble oscillation changes and the bubble behavior approaches that of an empty Rayleigh cavity. Experimental verification of the proposed model was conducted using an acoustic calorimeter with a set of barbell horns. The maximum amplitude of the oscillatory velocity of the horns' radiating surfaces was 17 m/s. Static pressure in the calorimeter was varied in the range from 1 to 5 bars. The experimental data and the results of the calculations according to the proposed model were in good agreement. Simple algebraic expressions that follow from the model can be used for engineering calculations of the energy parameters of the ultrasonic radiators used in sonochemical reactors.     

Synchronization in networks of spatially extended systems

Synchronization processes in networks of spatially extended dynamical systems are analytically and numerically studied. We focus on the relevant case of networks whose elements (or nodes) are spatially extended dynamical systems, with the nodes being connected with each other by scalar signals. The stability of the synchronous spatio-temporal state for a generic network is analytically assessed by means of an extension of the master stability function approach. We find an excellent agreement between the theoretical predictions and the data obtained by means of numerical calculations. The efficiency and reliability of this method is illustrated numerically with networks of beam-plasma chaotic systems (Pierce diodes). We discuss also how the revealed regularities are expected to take place in other relevant physical and biological circumstances.     

Synthesis of novel racemic 3,4-dihydroferroceno[c]pyridines via the Ritter reaction

A new approach for the synthesis of functionalized racemic 3,4-dihydroferroceno[c]pyridines via the Ritter reaction of 2-methyl-1-ferrocenylpropan-1-ol with nitriles in the presence of methansulfonic acid was developed. The scope and limitations of the reaction were evaluated. Selected racemic 3,4-dihydroferroceno[c]pyridines were successfully separated by preparative HPLC on a Chiralcel OD-H column. The absolute configuration of the enantiomers was determined by X-ray crystal structure analysis.     

Atomic‐Scale Observation of the Metal–Promoter Interaction in Rh‐Based Syngas‐Upgrading Catalysts

The direct conversion of syngas to ethanol, typically using promoted Rh catalysts, is a cornerstone reaction in CO₂ utilization and hydrogen storage technologies. A rational catalyst development requires a detailed structural understanding of the activated catalyst and the role of promoters in driving chemoselectivity. Herein, we report a comprehensive atomic‐scale study of metal–promoter interactions in silica‐supported Rh, Rh–Mn, and Rh–Mn–Fe catalysts by aberration‐corrected (AC) TEM. While the catalytic reaction leads to the formation of a Rh carbide phase in the Rh–Mn/SiO₂ catalyst, the addition of Fe results in the formation of bimetallic Rh–Fe alloys, which further improves the selectivity and prevents the carbide formation. In all promoted catalysts, Mn is present as an oxide decorating the metal particles. Based on the atomic insight obtained, structural and electronic modifications induced by promoters are revealed and a basis for refined theoretical models is provided.     

Hydrogen splitting by pyramidalized 13–15 donor–acceptor cryptands: A computational study

A series of new donor–acceptor cryptands, where pyramidalized donor (azaadamantane) and acceptor (bora/ala/adamantane) molecules are spatially oriented toward each other and linked via aromatic spacer, are constructed and computationally studied at M06-2X and ωB97X-D levels of theory. Kinetic stability of the perfluorinated bora- and ala-adamantane with respect to F migration to group 13 element is demonstrated. The effectiveness of the constructed cryptands, featuring pyramidalized perfluorinated acceptor moieties, in the heterolytic splitting of molecular hydrogen is predicted. Hydrogen splitting is highly exothermic and exergonic and is accompanied by small activation barriers. The most promising candidates for the experimental studies are identified. © 2019 Wiley Periodicals, Inc.     

3-Nitro-2H-chromenes in [3+2] cycloaddition reaction with azomethine ylides derived from N-unsubstituted α-amino acids and isatins: regio- and stereoselective synthesis of spirochromeno[3,4-c]pyrrolidines

Chemistry of Heterocyclic Compounds - A regio- and stereoselective method was developed for the synthesis of tetrahydro-4H-spiro[chromeno[3,4-c]pyrrole-1,3'-indolin]-2'-ones in 72−96%...     

Calculated momentum dependence of Zhang-Rice states in transition metal oxides

Using a combination of local density functional theory and cluster exact diagonalization based dynamical mean field theory, we calculate many-body electronic structures of several Mott insulating oxides including undoped high T(c) materials. The dispersions of the lowest occupied electronic states are associated with the Zhang-Rice singlets in cuprates and with doublets, triplets, quadruplets, and quintets in more general cases. Our results agree with angle resolved photoemission experiments including the decrease of the spectral weight of the Zhang-Rice band as it approaches k=0.