Relationship between Electronic and Geometric Structures of the O/Cu(001) System

The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb differentially the long-range Madelung potentials, and hence the local electronic subbands at neighboring Cu sites. As a result the hybridization of the oxygen electronic states with those of its neighbors leads to bonding of varying ionic and covalent mix. Comparison of results with those for the c(2x2) overlayer shows that the perturbation is much stronger and the Coulomb lattice energy much higher for it than for the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ phase. The main driving force for the 0.5ML oxygen surface structure formation on Cu(001) is thus the long-range Coulomb interaction which also controls the charge transfer and chemical binding in the system.Comment: 17 pages, 8 figure

Improving the quality of the industrial enterprise management based on the network-centric approach

The article examines the network-centric approach to the industrial enterprise management to improve the ef ciency and effectiveness in the implementation of production plans and maximize responsiveness to customers. A network-centric management means the decentralized enterprise group management. A group means a set of enterprise divisions, which should solve by joint efforts a certain case that occurs in the production process. The network-centric management involves more delegation of authority to the lower elements of the enterprise’s organizational structure. The industrial enterprise is considered as a large complex system (production system) functioning and controlled amidst various types of uncertainty: information support uncertainty and goal uncertainty or multicriteria uncertainty. The information support uncertainty occurs because the complex system functioning always takes place in the context of incomplete and fuzzy information. Goal uncertainty or multicriteria uncertainty caused by a great number of goalsestablished for the production system. The network-centric management task de nition by the production system is formulated. The authors offer a mathematical model for optimal planning of consumers’ orders production with the participation of the main enterprise divisions. The methods of formalization of various types of uncertainty in production planning tasks are considered on the basis of the application of the fuzzy sets theory. An enterprise command center is offered as an effective tool for making management decisions by divisions. The article demonstrates that decentralized group management methods can improve the ef ciency and effectiveness of the implementation of production plans through the self-organization mechanisms of enterprise divisions.The work has been prepared with the financial support from the Russian Ministry of Education and Science (Contract No. 02.G25.31.0068 of 23.05.2013 as part of the measure to implement Decision of the Russian Government No. 218)

Modeling the magnetostriction effect in elastomers with magnetically soft and hard particles

We analyze theoretically the field-induced microstructural deformations in a hybrid elastomer, that consists of a polymer matrix filled with a mixture of magnetically soft and magnetically hard spherical microparticles. These composites were introduced recently in order to obtain a material that allows the tuning of its properties by both, magnetically active and passive control. Our theoretical analysis puts forward two complementary models: a continuum magnetomechanical model and a bead-spring computer simulation model. We use both approaches to describe qualitatively the microstructural response of such elastomers to applied external fields, showing that the combination of magnetically soft and hard particles may lead to an unusual magnetostriction effect: either an elongation or a shrinking in the direction of the applied field depending on its magnitude. This behavior is observed for conditions (moderate particle densities, fields and deformations) under which the approximations of our models (linear response regime, negligible mutual magnetization between magnetically soft particles) are physically valid. © The Royal Society of Chemistry.Deutsche Forschungsgemeinschaft, DFG: OD 18/24-1Russian Foundation for Basic Research, RFBR: 19-52-12028, 19-52-12045, 17-41-590160Government Council on Grants, Russian FederationP. A. S. and S. S. K. acknowledge support by the DFG grant OD 18/24-1, by the Act 211 of the Government of the Russian Federation, contract No. 02.A03.21.0006, and by the FWF START-Projekt Y 627-N27. S. S. K. also acknowledges RFBR Grant 19-52-12028. O. V. S. and Yu. L. R. acknowledge support by RFBR projects 17-41-590160 and 19-52-12045, respectively. Computer simulations were carried out at the Vienna Scientific Cluster

Magnetostriction in elastomers with mixtures of magnetically hard and soft microparticles: effects of non-linear magnetization and matrix rigidity

In this contribution a magnetoactive elastomer (MAE) of mixed content, i.e., a polymer matrix filled with a mixture of magnetically soft and magnetically hard spherical particles, is considered. The object we focus at is an elementary unit of this composite, for which we take a set consisting of a permanent spherical micromagnet surrounded by an elastomer layer filled with magnetically soft microparticles. We present a comparative treatment of this unit from two essentially different viewpoints. The first one is a coarse-grained molecular dynamics simulation model, which presents the composite as a bead-spring assembly and is able to deliver information of all the microstructural changes of the assembly. The second approach is entirely based on the continuum magnetomechanical description of the system, whose direct yield is the macroscopic field-induced response of the MAE to external field, as this model ignores all the microstructural details of the magnetization process. We find that, differing in certain details, both frameworks are coherent in predicting that a unit comprising magnetically soft and hard particles may display a non-trivial re-entrant (prolate/oblate/prolate) axial deformation under variation of the applied field strength. The flexibility of the proposed combination of the two complementary frameworks enables us to look deeper into the manifestation of the magnetic response: with respect to the magnetically soft particles, we compare the linear regime of magnetization to that with saturation, which we describe by the Fr\"{o}hlich-Kennelly approximation; with respect to the polymer matrix, we analyze the dependence of the re-rentrant deformation on its rigidity

Features of Formation of Crystallographic Texture in Cells of Spacing Grid at their Stamping

The structural and textural heterogeneity of thin-walled tubes of Zr-1% Nb alloy used for stamping of the cells of the spacing grid (SG) was studied. It was found, that structure and texture of thin-walled tubes corresponds to incomplete recrystallization. During the increasing of recrystallization degree, the variation of crystal structure parameters of Nb solid solution i

First-principles Calculation of the Formation Energy in MgO-CaO Solid Solutions

The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation. Based on the dependence of the total energy on the unit cell volume the equilibrium lattice parameter and formation energy were determined for different solution compositions. The formation energy of the solid solutions is found to be positive that is in agreement with the experimental phase diagram, which shows a miscibility gap.Comment: 11 pages, 3 figure

A community effort in SARS-CoV-2 drug discovery.

peer reviewedThe COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and middle-income countries, is an ongoing challenge. In this work, we report the results of an open science community effort, the "Billion molecules against Covid-19 challenge", to identify small-molecule inhibitors against SARS-CoV-2 or relevant human receptors. Participating teams used a wide variety of computational methods to screen a minimum of 1 billion virtual molecules against 6 protein targets. Overall, 31 teams participated, and they suggested a total of 639,024 molecules, which were subsequently ranked to find 'consensus compounds'. The organizing team coordinated with various contract research organizations (CROs) and collaborating institutions to synthesize and test 878 compounds for biological activity against proteases (Nsp5, Nsp3, TMPRSS2), nucleocapsid N, RdRP (only the Nsp12 domain), and (alpha) spike protein S. Overall, 27 compounds with weak inhibition/binding were experimentally identified by binding-, cleavage-, and/or viral suppression assays and are presented here. Open science approaches such as the one presented here contribute to the knowledge base of future drug discovery efforts in finding better SARS-CoV-2 treatments.R-AGR-3826 - COVID19-14715687-CovScreen (01/06/2020 - 31/01/2021) - GLAAB Enric

THE ACCURACY INVESTIGATION OF THE HIGH POSITION OF THE ROAD COVERAGE SURFACE WITH THE DIFFERENT GEODESIC DEVICES’ APPLICATION

Introduction. The updated wording of the rulebooks SP apply instead of the SNiP for the road construction last time, in which the accuracy requirements of the device bases and pavements is greatly increased. To ensure high requirements to the accuracy of vertical position of the structural layers of bases and covers roads there is a need of application of modern surveying instruments (precision optical levels and electronic total stations with different accuracy). Materials and methods. The research of the vertical position accuracy (unevenness) of the coating roads surface in IV category at the constructive layers’ device is observed with the road vehicles without an automatic system of vertical heights and with the leveling step through 10 m. Results. The calculated statistical characteristics and parameters for the deviations’ distribution of the amplitudes on the pavements’ surface elevation, which are obtained according to the measurement results, are used on the N-3 optical level and on the TRIMBLE M3 electronic total station. Discussion and conclusion. The standard deviations’ values of the amplitude, which are obtained by the N-3 optical level’s usage and by the electronic total station’s usage, remain on the same accuracy order. Therefore, the usage of the electronic total stations for the accuracy ensuring is planned also on the vertical position of their bases and pavements

Experience in Information Modeling in France

Правительства европейских стран активно решают экологическую проблему. Одним из вариантов ее решения является внедрение технологии информационного моделирования (BIM — Building Information Modeling) в строительной отрасли. Развитие BIM во Франции происходит медленно. В то время как Великобритания начала использовать данную технологию в 80‑х гг. XX в., во Франции она появилась только в 2010 г. Французские компании Vinci, Bouygues и Eiffage являются движущей силой инновации в стране, требуя, чтобы их партнеры также работали с BIM. В то же время малые и средние предприятия не могут себе позволить переход на новую технологию. На сегодняшний день BIM во Франции применяют 35 % девелоперов. BIM применяется в области инженерно-геодезических изысканий, землеустройства, архитектуры и строительства. От 50 до 60 % лидеров французского строительного рынка перешли на использование BIM, а в 30 % конструкторских бюро есть BIM-менеджер в команде.The governments of European countries are actively solving the environmental problem. One of the options for its solution is the introduction of information modeling technology (BIM — Building Information Modeling) in the construction industry. The development of BIM in France is slow. While the UK started using this technology in the 80s. XX century, in France it appeared only in 2010. French companies Vinci, Bouygues and Eiffage are driving innovation in the country, requiring their partners to also work with BIM. At the same time, small and medium enterprises cannot afford to switch to new technology. To date, BIM in France is used by 35 % of developers. BIM is used in the field of engineering and geodetic surveys, land management, architecture and construction. Between 50 and 60 % of the leaders in the French construction market have switched to BIM, and 30 % of design offices have a BIM manager on the team

Ensuring accuracy of prolozheniya of the levelling courses at research and carrying out of elevation marks of pickets at construction of highways

Ensuring accuracy of a prolozheniye of the leveling courses at research and carrying out of elevation marks of pickets at construction of highways is considered. Admissions, classes of leveling and length of the high-rise courses at their prolozheniye are provided lengthways or on the route at research and carrying out of elevation marks of pickets at construction of highways taking into account their categories, uses of sets of cars of keeping of elevation marks and coefficients of accuracy of technological processes when performing geodetic and construction works