Simulations of zns deposition on Ag2S surface and formation of Ag2S/ZnS heteronanostructure

Simulation of ZnS deposition from aqueous solution on a surface of crystalline Ag2S has been performed to determine the features of formation of Ag2S/ZnS heteronanostructures. The classical molecular dynamics and density functional theory have been used to study the features of the initial stages of ZnS growth on Ag2S [001] surface. By classical molecular dynamics it was established that sulfur atoms initially are adsorbed on the Ag2S. Zinc atoms were shown to be adsorbed after sulfur atoms. However, the final location of the first adsorbed Zn layer was closer to the Ag2S surface than location of the first adsorbed S layer. Density functional theory calculation showed that Zn atoms were indeed closer to Ag2S surface and confirmed classical molecular dynamics results. However, density functional theory results are more precise since they made possible to account for Ag2S surface reconstruction. © 2020 Institute of Physics Publishing. All rights reserved.This study was supported by the Russian Science Foundation (grant no. 19-79-10101) through the Institute of Solid State Chemistry of the Ural Branch of the RAS

Machine Learning Interatomic Potential for CoCrFeMnNi in Wide Pressure-Temperature Range

A machine learning interatomic potential (MLIP) was parametrized for CoCrFeMnNi high-entropy alloy using DFT data as dataset. Obtained MLIP allows to reproduce DFT energies and forces with small error. Experimental pressure dependence of lattice parameter is reproduced well by presented MLIP.Computations were performed on the Uran supercomputer at the IMM UB RAS. The reported study was funded by RFBR according to the research project № 20-33-90171

Scientific cooperation between Russia and the EU in the development and use of large research infrastructure

The article considers the use of scientific infrastructure as an element of international scientific cooperation. The authors analyze a European approach that was developed in the framework of the Horizon 2020 Research and Innovation Program. The authors examined the current large international infrastructure projects with Russian participation and proposed their typology. The article outlines the specifics and prospects for the development of scientific infrastructure, proposes optimal forms of scientific cooperation, and makes some suggestions on the use of international scientific cooperation as an instrument for solving tasks related to the foreign policy of Russia. The authors prove that the development of scientific infrastructure is a driver of economic growth for both the country as a whole and its regions.peer-reviewe

CHEMICAL POLISHING ОF SAMPLES FROM ALLOY VT6, OBTAINED BY THE METHOD OF LASER ALLOYING OF POWDER MATERIALS

The results of a study of chemical polishing of samples made of alloy VT6 made by selective laser alloying are presented in the article. The etching rate and the surface roughness change in the longitudinal and transverse directions after polishing with solutions containing various concentrations of hydrofluoric and nitric acids were analyzed. A recommendation is given on the optimal composition and concentration of the acid solution in the polishing of articles made of titanium alloys produced by selective laser fusion

OPTIMIZATION OF THE CONSTRUCTIVE SCHEME OF THE INTERNAL COMBUSTION ENGINE WITH OPPOSING PISTONS

A new scheme of the ICE crank mechanism is proposed, which allows to increase the efficiency of the engine, at the expense of reduction of losses on friction. The dynamics of the proposed scheme of a two-shaft in-line crank-slider internal combustion engine is studied with the purpose of reducing the loads on the engine design, its dimensions and weight The study was carried out by comparing the dynamic characteristics of different types of engines, using the theory of vector modular models

NON-DIMENSIONAL COMBINED TREATMENT IN HETEROGENEOUS MEDIA OF SAMPLES OBTAINED BY SELECTIVE LASER MELTING

The paper presents the results of a study of chemical polishing in heterogeneous media of samples prepared by selective laser alloying from a titanium alloy VT6. The results of changes in the roughness of the sample surface in the longitudinal and transverse directions after polishing with solutions containing various concentrations are given. The polishing effect is analyzed for different contents of the solid phase in abrasive electrolyte paste with su¬perposition of ultrasonic vibrations. A recommendation is given on the optimal composition and concentration in the polishing of articles made of titanium alloys produced by selective laser fusion

METHOD OF CALCULATING FRICTIONAL MOMENT IN CAGELESS BEARINGS

A method of calculating the frictional moment in cageless rolling bearings have been developed. Test results of cageless bearings have been shown in the work and comparison of experimental data of frictional moments with theoretically calculated frictional moments have also been shown. A conclusion has been drawn about the correctness of the method based on the data collected from the experiments

THE ACTIVATION OF TECHNOLOGICAL DESIGN PREPARATION PRODUCTION BASED ON COMPUTER "SKVOZNOI" DESIGN AND ITS STAGES

The work is devoted to discussion of experience of "skvoznoi" specialist-technologist preparation in a technical University , based on possibilities of the modern equipment and computer-aided design systems of technological processes for turbine engine parts manufacture and tests

Oxidative Aromatization of 4,7-dihydro-6-nitroazolo[1,5-a] Pyrimidines: Synthetic Possibilities and Limitations, Mechanism of Destruction, and the Theoretical and Experimental Substantiation

The reaction tolerance of the multicomponent process between 3-aminoazoles, 1-morpholino2-nitroalkenes, and aldehydes was studied. The main patterns of this reaction have been established. Conditions for the oxidation of 4,7-dihydro-6-nitroazolo[1,5-a]pyrimidines were selected. Previous claims that the 4,7-dihydro-6-nitroazolo[1,5-a]pyrimidines could not be aromatised have now been refuted. Compounds with an electron-donor substituent at position seven undergo decomposition during oxidation. The phenomenon was explained based on experimental data, electro-chemical experiment, and quantum-chemical calculation. The mechanism of oxidative degradation has been proposed. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.Funding: The synthetic part was supported by the Ministry of Science and Higher Education of the Russian Federation, State Contract no FEUZ-2020-0058 (H687.42B.223/20). The electrochemical research and the quantum chemical calculations was funded by Russian Foundation for Basic Research (RFBR), project number 20-03-00814