scholarly journals Modelling of graphene functionalization

2016 ◽  
Vol 18 (9) ◽  
pp. 6351-6372 ◽  
Author(s):  
Martin Pykal ◽  
Petr Jurečka ◽  
František Karlický ◽  
Michal Otyepka

This perspective describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics.

2018 ◽  
Vol 14 (3) ◽  
pp. 5708-5733 ◽  
Author(s):  
Vyacheslav Michailovich Somsikov

The analytical review of the papers devoted to the deterministic mechanism of irreversibility (DMI) is presented. The history of solving of the irreversibility problem is briefly described. It is shown, how the DMI was found basing on the motion equation for a structured body. The structured body was given by a set of potentially interacting material points. The taking into account of the body’s structure led to the possibility of describing dissipative processes. This possibility caused by the transformation of the body’s motion energy into internal energy. It is shown, that the condition of holonomic constraints, which used for obtaining of the canonical formalisms of classical mechanics, is excluding the DMI in Hamiltonian systems. The concepts of D-entropy and evolutionary non-linearity are discussed. The connection between thermodynamics and the laws of classical mechanics is shown. Extended forms of the Lagrange, Hamilton, Liouville, and Schrödinger equations, which describe dissipative processes, are presented.


2014 ◽  
Vol 4 (1) ◽  
pp. 404-426
Author(s):  
Vincze Gy. Szasz A.

Phenomena of damped harmonic oscillator is important in the description of the elementary dissipative processes of linear responses in our physical world. Its classical description is clear and understood, however it is not so in the quantum physics, where it also has a basic role. Starting from the Rosen-Chambers restricted variation principle a Hamilton like variation approach to the damped harmonic oscillator will be given. The usual formalisms of classical mechanics, as Lagrangian, Hamiltonian, Poisson brackets, will be covered too. We shall introduce two Poisson brackets. The first one has only mathematical meaning and for the second, the so-called constitutive Poisson brackets, a physical interpretation will be presented. We shall show that only the fundamental constitutive Poisson brackets are not invariant throughout the motion of the damped oscillator, but these show a kind of universal time dependence in the universal time scale of the damped oscillator. The quantum mechanical Poisson brackets and commutation relations belonging to these fundamental time dependent classical brackets will be described. Our objective in this work is giving clearer view to the challenge of the dissipative quantum oscillator.


2017 ◽  
Vol 13 (1) ◽  
pp. 4522-4534
Author(s):  
Armando Tomás Canero

This paper presents sound propagation based on a transverse wave model which does not collide with the interpretation of physical events based on the longitudinal wave model, but responds to the correspondence principle and allows interpreting a significant number of scientific experiments that do not follow the longitudinal wave model. Among the problems that are solved are: the interpretation of the location of nodes and antinodes in a Kundt tube of classical mechanics, the traslation of phonons in the vacuum interparticle of quantum mechanics and gravitational waves in relativistic mechanics.


Author(s):  
Надія Подоляка

The purpose of the article is to investigate the peculiarities of the national Ukrainian culture in the artistic design of the editions of the Kharkov cooperative publishing house «Rukh». Research methods: Empirical-theoretical methods of analysis, synthesis, deduction are used. From the theoretical methods, a description and interpretation is applied. The use of these methods made it possible to prove that the publications of the Kharkov cooperative publishing house «Rukh» are a highly cultured artistic product, shrouded in the aura of the traditions of Ukrainian culture. It is proved that in the 20-ies. XX century. around the «Rukh» united a circle of like-minded writers, critics, editors, illustrators. Book covers were made by M. Samokish, S. Borovoy, V. Krichevsky. It is established that in the graphic design of the editions the editors used font ensembles, decorative elements and other visual materials created by the most prominent representatives of the artistic circles, in which the Ukrainian tradition is traced. In the design of covers used a variety of frames, ornaments of vegetable origin, stylized with letters. At the same time, minimalism of forms, compositions in a black and white version was quite common. Attention is focused on the works of the famous graphs of the era of the Ukrainian revival, created by the order of the Kharkiv cooperative publishing house «Rukh». The features of the national Ukrainian culture in the artistic design of publications are analyzed. Illustrations, graphic elements, style of execution and technique of the Ukrainian artists cooperating with the publishing house are characterized. The study significantly expands the view on publishing at the stage of the formation of Soviet power. The results can be used to write textbooks and teaching aids on cultural studies, the history of publishing and the history of Ukraine.


2008 ◽  
Vol 59 (10) ◽  
Author(s):  
Paul Ionut Dron ◽  
Neculai Doru Miron ◽  
Gheorghe Surpateanu

The paper presents the synthesis of cyclo (bis-paraquat p-phenylene p-phenylene-carbonyl) tetrakis (hexafluorophosphate), named �CETOBOX�, and the closely related structural determinations. This compound exists in three tautomeric forms. These forms were evidentiated by NMR-data (1H-NMR, TOCSY, COSY, NOESY), UV-Vis spectra coupled with pH measurements and by synthesis. As the �CETOBOX� gives �in situ� only the corresponding monoylide, the synthesis of a new fluorescent indolizine cyclophane has been performed by a 3+2 cycloaddition. All structures of the new compounds presented herein have been established by NMR spectroscopy. Also, theoretical methods (MM3, AM1, AM1-COSMO and B88LYPDFT) have been used to determine the most stable conformer structures.


Author(s):  
M.A. Dolova ◽  
◽  
R.I. Yagudina ◽  
N.I. Gavrilina ◽  
◽  
...  

Currently, the increase in the efficiency of pharmacy organizations is due to the efficiency of team management. Each pharmacy organization strives to strengthen the workforce and monitors staff turnover rates, because this can affect the economic results of the organization. The most effective tool for preventing the layoff of staff turnover. This article presents the results of a sociological study of the factors that lead pharmaceutical workers to change jobs. The objects of the study were pharmaceutical workers of pharmaceutical organizations of various organizational and legal forms in Moscow. The methodological basis of the research was formed by general theoretical methods of information processing: analysis, systematization, grouping, comparison and generalization. Based on the analysis of 214 questionnaires of pharmaceutical workers, the frequency of job changes was revealed, and this indicator wa s studied depending on the length of service. It was found that pharmaceutical workers with higher education are more committed to the pharmaceutical industry, but at the same time, one in three of them expressed a desire to change jobs while remaining in the profession. The analysis of value-oriented factors made it possible to identify the main reasons leading pharmaceutical workers to change jobs.


Sign in / Sign up

Export Citation Format

Share Document