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1
Zhdanova, Yaryna, and Hanna Dorokhina. "Principles of integrity and harmonization of architectural and spatial solutions for vertical farms." Current problems of architecture and urban planning, no. 68 (March 29, 2024): 215–27. http://dx.doi.org/10.32347/2077-3455.2024.68.215-227.
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The paper examines the impact of a group of principles of integrity and harmonization on the architectural design of vertical farms. These objects are an efficient and sustainable approach to an agricultural production. Moreover, vertical farms can be located in urban environments which leads to a need of developing appropriate space-volumetric, compositional, planning, functional, and structural solutions for the harmonious and aesthetic integration of such buildings into the urban structure while preserving their functional efficiency. To address this issue, the authors propose a series of architectural techniques based on the such principles as contextualism, the function-form symbiosis, the identity of structure and form, the harmonization of volumetric-spatial and facade solutions, and the modern technologies implementation. The contextualism principle ensures the context influences vertical farm design decisions regarding height, shape, and siting to either blend into the surroundings or be an architectural dominant. Additionally, this principle assesses impacts on local parameters of insolation and wind. Function-form symbiosis requires simple, rhythmic architectural forms, robust materials and design reflecting both farming itself and the general industrial nature of the building. The identity principle mutually reinforces architectural form and structure according to the vertical farming needs. Height flexibility through open-web or core-and-shell structures provides adaptable and open spaces to support the production. The harmonization of volumetric-spatial and facade solutions creates a relationship between a building's external appearance, internal organization, and functional diversity. It employs typical compositional techniques as well as architectural expressionism conveying functional zones via colour, texture and form. The last principle is represented by implementing adaptive smart facades, renewable energy systems, green walls and roofs.
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Liu, Li, Ramesh Paudel, Yong Liu, Xiao-Liang Zhao, and Jing-Chuan Zhu. "Theoretical and Experimental Studies of the Structural, Phase Stability and Elastic Properties of AlCrTiFeNi Multi-Principle Element Alloy." Materials 13, no. 19 (2020): 4353. http://dx.doi.org/10.3390/ma13194353.
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The fundamental challenge for creating the crystal structure model used in a multi-principle element design is the ideal combination of atom components, structural stability, and deformation behavior. However, most of the multi-principle element alloys contain expensive metallic and rare earth elements, which could limit their applicability. Here, a novel design of low-cost AlCrTiFeNi multi-principle element alloy is presented to study the relationship of structure, deformation behavior, and micro-mechanism. This structured prediction of single-phase AlCrTiFeNi by the atomic-size difference, mixing enthalpy ΔHmix and valence electron concentration (VEC), indicate that we can choose the bcc-structured solid solution to design the AlCrTiFeNi multi-principle element alloy. Structural stability prediction by density functional theory calculations (DFT) of single phases has verified that the most advantageous atom occupancy position is (FeCrNi)(AlFeTi). The experimental results showed that the structure of AlCrTiFeNi multi-principle element alloy is bcc1 + bcc2 + L12 phases, which we propose as the fundamental reason for the high strength. Our findings provide a new route by which to design and obtain multi-principle element alloys with targeted properties based on the theoretical predictions, first-principles calculations, and experimental verification.
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Lunyakov Yu. V. "Mg-=SUB=-2-=/SUB=-Ge germanide under pressure: first principle evolutionary search results." Physics of the Solid State 64, no. 10 (2022): 1414. http://dx.doi.org/10.21883/pss.2022.10.54229.316.
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The search of optimal structures of magnesium germanide Mg2Ge under pressure has been performed using the software suite USPEX implementing the evolution algorithm combined with the density functional theory (DFT) approach. It is found that at pressures P≥15 GPa the triclinic P1 and P-1, monoclinic P21/c, orthorhombic Amm2 and trigonal P3m1 structures can coexist besides the well-known cubic Fm3m, orthorhombic Pnma and hexagonal P63/mmc ones. The new discovered structures are unstable due to potential relief complexity. They transform into orthorhombic Pnma structure at pressures P<14 GPa or hexagonal P63/mmc structure at pressures P>17 GPa. Keywords: Mg2Ge, crystal structure, phase transitions, hydrostatic pressure, evolutional search, Density Functional Theory.
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Bae, Haejin, and Jinhee Kim. "Functional Principles of Morphological and Anatomical Structures in Pinecones." Plants 9, no. 10 (2020): 1343. http://dx.doi.org/10.3390/plants9101343.
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In order to better understand the functions of plants, it is important to analyze the internal structure of plants with a complex structure, as well as to efficiently monitor the morphology of plants altered by their external environment. This anatomical study investigated structural characteristics of pinecones to provide detailed descriptions of morphological specifications of complex cone scales. We analyzed cross-sectional image data and internal movement patterns in the opening and closing motions of pinecones, which change according to the moisture content of its external environment. It is possible to propose a scientific system for the deformation of complex pinecone for the variable structures due to changes in relative humidity, as well as the application of technology. This study provided a functional principle for a multidisciplinary approach by exploring the morphological properties and anatomical structures of pinecones. Therefore, the results suggest a potential application for use in energy-efficient materials by incorporating hygroscopic principles into engineering technology and also providing basic data for biomimicry research.
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Kadiev, I. P. "GENERAL PRINCIPLES OF CONSTRUCTION OF SYSTEMS OF INDEXATION OF ELEMENTS OF FINITE SETS." Herald of Dagestan State Technical University. Technical Sciences 46, no. 2 (2019): 81–88. http://dx.doi.org/10.21822/2073-6185-2019-46-2-81-88.
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Objectives Definition of general principles for constructing indexing systems for elements of finite sets.Method. Building a model of the indexing process. Definition of general rules for assigning attributes - indices to elements of sets.Result. The general principle of constructing indexing systems for elements of sets and their aggregates is proposed. The basis of the proposed indexing principle is the mandatory presence of functional relationships between the values of the element indices. The main sign of differences in indexing systems is the difference in functional dependencies between the values of the indices of the environment elements. Indexing systems determine the structural properties of sets and their aggregates. A change in indexing systems predetermines a change in structure. This allows one to form sets, sets with different structures from elements of the initial configurations, and change their structural properties.Conclusion. A general principle is proposed for constructing systems for indexing elements of sets and their aggregates, based on which are functional dependencies between element indices. Changes in the used functional dependencies between the element indices, as shown in the work, allows one to form combinatorial configurations with different structural properties. The indexing system is a set of rules for assigning to the elements sets of attributes - indices, ensuring their visibility and communication with the environment and determining their structural properties. At the heart of the construction of any structures and indexing systems are some common basic principles for their construction. They are illustrated based on the indexing systems used in classical algebra. Based on the results of a study of the principles of constructing indexing systems, a generalized model of indexing systems is proposed. As a general principle, which is a general principle of constructing indexing systems, a system of functional dependencies between the values of the indices of an element of sets and the values of the indices of the elements of its environment is proposed as a model.
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Kaya, Savas, and Mihai V. Putz. "Atoms-in-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory." Molecules 27, no. 24 (2022): 8825. http://dx.doi.org/10.3390/molecules27248825.
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The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure–reactivity equalization ansatz between the electronic sharing index and the charge transfer either in the additive or geometrical mean picture of bonding. On the other hand, the maximum hardness principle presents a relation with the chemical stability of the hardness concept. In light of the inverse relation between hardness and polarizability, the minimum polarizability principle has been proposed. Additionally, this review includes important applications of the chemical hardness concept to solid-state chemistry. The mentioned applications support the validity of the electronic structure principles regarding chemical hardness and polarizability in solid-state chemistry.
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Serheta, I. V., N. V. Stoian, O. A. Serebrennikova, I. L. Drezhenkova, and O. I. Makarova. "Psychogygenic principles of using health-preserving technologies in modern institutions of higher education." Environment & Health, no. 2 (103) (June 2022): 32–41. http://dx.doi.org/10.32402/dovkil2022.02.032.
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Objective: We established and scientifically substantiated the psychohygienic principles of using health-preserving technologies in modern institutions of higher education. Materials and methods. The research was conducted on the basis of National Pyrohov Memorial Medical University. A well-structured set of highly informative modern hygienic, medical-sociological, psychophysiological and psychodiagnostic methods and methods of statistical analysis were used to adequately achieve this goal. Results. The data obtained in the course of research indicate that as conceptual psychohygienic principles of effective use of health-preserving technologies in modern institutions of higher education should be noted: (1) regime-adaptive principle of application of psychohygienic components in the structure of modern health-preserving technologies, which determines the need to take into account the main regime elements of educational and extracurricular activities of students in specific conditions of the educational process, determining and constantly monitoring the level of educational adaptation and academic performance of students, especially in professionally oriented disciplines; (2) psychophysiological principle of application of psychohygienic components in the structure of modern health technologies, which is determined by the level of development of leading socially and professionally significant psychophysiological functions of the body of girls and boys; (3) personal principle of application of psychohygienic components in the structure of modern health technologies, which is related to the peculiarities of assessing the processes of formation of leading personality traits of student youth, which play an important role under the influence of both favorable and, above all, unfavorable educational factors. extracurricular activities; (4) integrative-functional principle of application of psychohygienic components in the structure of modern health technologies, which is determined by the presence of deep relationships between individual components of the functional state and adaptive capacity of young girls and young boys, which have a complex impact on health and theoreticalу- and, mainly, practically-significant components of students’ training. Conclusions. In the course of the research the leading psychohygienic principles of using health-preserving technologies in modern modern institutions of higher education have been identified and scientifically substantiated.
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Lu, Chunfu, Hao Chai, Mengyang Tian, Xiang Peng, and Shaofei Jiang. "Product function combination design based on functional redundancy analysis." Concurrent Engineering 25, no. 3 (2017): 229–44. http://dx.doi.org/10.1177/1063293x17705180.
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Function combination designs integrate multiple product functions into a single product carrier. In this article, we proposed a function combination design method based on the functional redundancy analysis of parent products for the conceptual design process. According to the design task, we analyzed each parent product function carrier, established an expression model of functional elements based on the functional basis approach, and constructed a functional structure of the parent product based on relationships among energy, material, and signal flow. Then, we established a product function redundancy matrix and carrier redundancy matrix, and obtained redundancy functions and the principle structure carrier. We constructed a function carrier matrix for function combination products, sought the appropriate principle, established a design structure matrix, analyzed the coupling relationship between the principle scheme and structure carrier, and obtained a conceptual scheme of combination products through operations including reuse, variant, removal, and increase. Moreover, we used a sticker removal machine as an example to verify the validity of our function combination method.
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Qi, Jin, Jie Hu, and Ying-Hong Peng. "An integrated principle solution synthesis method in multi-disciplinary mechatronic product conceptual design." Concurrent Engineering 26, no. 4 (2018): 341–54. http://dx.doi.org/10.1177/1063293x18799488.
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Synthesizing suitable principle solutions together to form the design solution is a universal method in conceptual design. For the modern mechatronic product, the conceptual design is often multi-disciplinary, which would be extremely time consuming and labour-intensive for designers to synthesize multi-disciplinary principle solutions together. Taking advantage of functional knowledge and structural knowledge of principle solution, this article proposes an integrated principle solution synthesis method which not only achieves the automated synthesis of multi-disciplinary principle solutions but also solves the undesired physical conflicts among principle solutions to be synthesized. In integrated principle solution synthesis, a synthesis agent is developed to chain the functional flows of principle solutions to form the combinatorial principle solution set, and synthesis agent selects the combinatorial principle solution with highest availability value as the recommended combinatorial principle solution. Then extensic theory is employed to deal with the partial design conflicts hidden in recommended combinatorial principle solution by extending and transforming the conflict functional structures. A case study on the emergency cutting off device design is given to prove the industrial applicability of integrated principle solution synthesis, which indicates that compared with traditional synthesis method, integrated principle solution synthesis can not only get multi-disciplinary design result of emergency cutting off device but also further resolve the design conflict (i.e. vibration impact) to optimize the functional structure of emergency cutting off device.
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Dmytrik, N. O., and O. E. Bogomolov. "PRINCIPLES OF FUNCTIONAL AND PLANNING ORGANIZATION OF THE MULTIFUNCTIONAL COMPLEXES." Regional problems of architecture and urban planning, no. 16 (December 23, 2022): 70–76. http://dx.doi.org/10.31650/2707-403x-2022-16-70-76.
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The article deals with issues related to the occurrence of renovation (late 90s of the 20th century). World practice shows that depressed industrial areas should be considered as territorial capital. Also, the law «On Regulation of Town Planning Activities» (2011) and the Resolution of the Verkhovna Rada of Ukraine «On the Concept of Sustainable Development of Settlements of Ukraine» (1999) demand more efficient use of urban areas and the creation of a favorable ecology. The formation of multifunctional complexes in the conditions of renovation of industrial facilities allows to effectively solve the problems of the modern city at all levels of the urban planning hierarchy - from large districts to a separate building; as an urban development attractor, the multifunctional complexes is one of the catalysts capable of contributing to the improvement of the structure of the urban fabric. Identifying the main principles of the formation of multifunctional complexes based on the renovation of the industrial facilities is an important task for taking further actions to solve this problem. The main principles of the architectural and planning organization of the multifunctional complexes under the conditions of renovation are formulated. These principles are: the principle of «adaptability», which consists in creating urban planning accessibility of the object and ensuring integrability, solving energy security and energy efficiency issues, creating a flexible planning structure and universality of its individual elements; the principle of «inheritance of cultural codes» aimed at preserving industrial artifacts (material level) and creating a legend of the object (intangible level), as well as carrying out museification of individual areas of the renovation object; the principle of «cooperation of the functions of the information and distribution space» aimed at the organization of a barrier-free architectural environment, the availability of additional services, ensuring the possibility of transformation for exhibition, communication and other functions.
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Majtyka-Piłat, Anna, Marcin Wojtyniak, Łukasz Laskowski, and Dariusz Chrobak. "Structure and Properties of Copper Pyrophosphate by First-Principle Calculations." Materials 15, no. 3 (2022): 842. http://dx.doi.org/10.3390/ma15030842.
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Investigated the structural, electronic, and magnetic properties of copper pyrophosphate dihydrate (CuPPD) by the first-principle calculations based on the density functional theory (DFT). Simulations were performed with the generalized gradient approximation (GGA) of the exchange-correlation functional (Exc) supplemented by an on-site Coulomb self-interaction (U–Hubbard term). It was confirmed that the GGA method did not provide a satisfactory result in predicting the electronic energy band gap width (Eg) of the CuPPD crystals. Simultaneously, we measured the Eg of CuPPD nanocrystal placed inside mesoporous silica using the ultraviolet–visible spectroscopy (UV–VIS) technique. The proposed Hubbard correction for Cu-3d and O-2p states at U = 4.64 eV reproduces the experimental value of Eg = 2.34 eV. The electronic properties presented in this study and the results of UV–VIS investigations likely identify the semiconductor character of CuPPD crystal, which raises the prospect of using it as a component determining functional properties of nanomaterials, including quantum dots.
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Wang, Shao Qing. "Atomic Modeling and Simulation of AlCoCrCuFeNi Multi-Principal-Element Alloy." Materials Science Forum 749 (March 2013): 479–83. http://dx.doi.org/10.4028/www.scientific.net/msf.749.479.
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Atomic structure model of bulk AlCoCrCuFeNi multi-principal-element alloy was build by following the principle of maximum entropy. Morse pair-potentials to describe the inter-atomic interaction among neighboring atoms in the alloy were generated directly from first-principles calculations within density-functional theory. Molecular statics simulation was carried out to achieve the optimized atomic configuration of AlCoCrCuFeNi alloy. The results show that the crystallographic behavior in lattice structure observed experimentally is just caused by the average of the disordered atomic position and composition in wide range since there is neither short-range nor long-range order in the local atomic arrangement of this kind of materials.
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Li, Song, Wenqiang Li, and Yan Li. "An Extended Functional Design Approach Based on Working Principle and Property and Its Application." Applied Sciences 12, no. 12 (2022): 6284. http://dx.doi.org/10.3390/app12126284.
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(1) Background: Functional design is an activity that is part of conceptual design; it aims to clarify customer needs and develop the functional architecture and solution concepts for a product or system under development. The existing functional design approaches mainly focus on assisting designers in searching for design solutions to desired functions, which rely too much on established design knowledge. This type of approach is usually characterized by the relevant design analogy, especially case analogy, or structure analogy. However, this cannot help to generate new design solutions if there is little established design knowledge. (2) Methods: To overcome this limitation, working principle and property are designated as intermediate transformation variables. The corresponding mapping relationships, from function to working principle, and from working principle to property, are comprehensively discussed. Then, an extended functional design approach is proposed, which is characterized by the function (F)–working principle (WP)–property (P)–structure (S) mapping process. The conceptual design of a self-adaptive luggage transfer device is taken as an example to illustrate the proposed approach. (3) Conclusions: Based on the working principle and the desired property, how to generate a possible structure solution according to an expected function is clarified explicitly. The proposed approach could be regarded as a complement to the existing functional design approach.
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Alfanny, D., M. Z. Piliang, and M. R. Ramadhan. "First-principle calculation of silicon carbide (SiC) for the superhard material applications." Journal of Physics: Conference Series 2376, no. 1 (2022): 012011. http://dx.doi.org/10.1088/1742-6596/2376/1/012011.
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Abstract Silicon carbide is considered to be one of the superhard material with the microhardness value more than 20 GPa. Here we report the theoretical study based on density functional theory methods on the SiC system. Three different semilocal functionals of LDA-PZ, GGA-PBE, and SCAN are utilized. The cubic crystal structure of SiC are used in all of our calculations that is fully-relaxed to obtain realistic description of both structural and electronical parameters. For the lattice parameter and insulating gap estimation, SCAN functional gives the best comparison with the experimental value with 4.34 Å and 1.67 eV respectively. The calculated Vickers hardness formula based on the SCAN functional gives the value of 36 GPa
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Koc, Husnu, Selami Palaz, Sevket Simsek, Amirullah M. Mamedov, and Ekmel Ozbay. "Elastic and optical properties of sillenites: First principle calculations." Ferroelectrics 557, no. 1 (2020): 98–104. http://dx.doi.org/10.1080/00150193.2020.1713354.
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In the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 have also been computed. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work. The band gap trend in Bi12MO20 can be understood from the nature of their electronic structures. The obtained electronic band structure for all Bi12MO20 compounds is semiconductor in nature. Similar to other oxides, there is a pronounced hybridization of electronic states between M-site cations and anions in Bi12MO20. Based on the obtained electronic structures, we further calculate the frequency-dependent dielectric function and other optical functions.
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Gupta, Prakash Chanda. "First Principle Study of Phonon in BE2C." Shaheed Smriti Journal 10, no. 7 (2021): 28–32. https://doi.org/10.3126/shaheedsmriti.v10i7.76620.
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The phonon properties of Be2C of antifluorite structure was computed with ab initio Density Functional Theory calculations using the generalized gradient approximation (GGA). The structure is used as a UV resistive and hard material. The obtained phonon dispersion indicates antifluorite Be2C are dynamically stable and the obtained phonon DOS indicates high oscillations in the higher frequency ranges.
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Zhao, Wei Min, and Bin Hu. "Concept Design of Spraying System Based on Function Analysis of Spraying Robots." Applied Mechanics and Materials 37-38 (November 2010): 270–75. http://dx.doi.org/10.4028/www.scientific.net/amm.37-38.270.
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According to the basic theory and method of concept design for products, the basic operational requirements of spraying robots were abstracted as its general performance, and the functional elements were obtained by applying the method of function tree and decomposing the sub-function. The function structure drawing of spraying system was established, and the principal solutions to functional elements were obtained. Then the combination of principle solutions to spraying robots were obtained by the application of the morphological matrix, three relatively reasonable principle solutions were chosen according to the compatibility and matching of the function solution.
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Pastović, Mirko, Mirko Karakašić, Željko Ivandić, and Ivan Grgić. "Variant Design of Modular Products Using Functional Modelling and Multi-Criteria Evaluation Method." Tehnički glasnik 19, no. 3 (2025): 404–16. https://doi.org/10.31803/tg-20240403134350.
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In this work, the function structure of a mobile machine for corn peeling was developed using the functional decomposition method. The function structure obtained by functional decomposition served as the basis for the definition of working principles, i.e. initial modules (function carriers) by which partial functions were solved. A multi-criteria evaluation of the working principles was used to select those working principles that received the highest rating. A technical and economic evaluation was carried out in accordance with VDI2225. This evaluation method was chosen because it allows working principles to be analysed and evaluated by applying different criteria and sub-criteria. The results of the overall quality of the compared working principles are presented graphically. This shows which working principle received the highest or lowest rating. By combining working principles with different physical effects and design forms, five conceptual variants were generated. In the further analysis through the other phases of the design process, the first conceptual variant was selected as the final product with a modular structure.
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HONSELL, FURIO, and MARINA LENISA. "Coinductive characterizations of applicative structures." Mathematical Structures in Computer Science 9, no. 4 (1999): 403–35. http://dx.doi.org/10.1017/s096012959900287x.
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We discuss new ways of characterizing, as maximal fixed points of monotone operators, observational congruences on λ-terms and, more generally, equivalences on applicative structures. These characterizations naturally induce new forms of coinduction principles for reasoning on program equivalences, which are not based on Abramsky's applicative bisimulation. We discuss, in particular, what we call the cartesian coinduction principle, which arises when we exploit the elementary observation that functional behaviours can be expressed as cartesian graphs. Using the paradigm of final semantics, the soundness of this principle over an applicative structure can be expressed easily by saying that the applicative structure can be construed as a strongly extensional coalgebra for the functor ([Pscr ](- × -))[oplus ]([Pscr ](- × -)). In this paper we present two general methods for showing the soundness of this principle. The first applies to approximable applicative structures – many CPO λ-models in the literature and the corresponding quotient models of indexed terms turn out to be approximable applicative structures. The second method is based on Howe's congruence candidates, which applies to many observational equivalences. Structures satisfying cartesian coinduction are precisely those applicative structures that can be modelled using the standard set-theoretic application in non-wellfounded theories of sets, where the Foundation Axiom is replaced by the Axiom X1 of Forti and Honsell.
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Karpov, Anatoly V., Yulia V. Poshekhonova, and Elena V. Fedorova. "The principle of functional reversibility in the structure of personal identity." Cognition and Experience 3, no. 3 (2022): 6–20. http://dx.doi.org/10.51217/cogexp_2022_03_03_01.
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Gupta, Prakash Chanda. "FIRST PRINCIPLE STUDY OF PHONON IN BE2C." Shaheed Smriti Journal 7, no. 10 (2021): 5. https://doi.org/10.5281/zenodo.10573894.
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The phonon properties of Be2C of antifluorite structure was computed with ab initio Density Functional Theory calculations using the generalized gradient approximation (GGA). The structure is used as a UV resistive and hard material. The obtained phonon dispersion indicates antifluorite Be2C are dynamically stable and the obtained phonon DOS indicates high oscillations in the higher frequency ranges.
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Husiev, Mykyta. "General principles for the formation of city public spaces." Current problems of architecture and urban planning, no. 69 (June 28, 2024): 3–11. http://dx.doi.org/10.32347/2077-3455.2024.69.3-11.
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City public spaces act as a holistic concept that cannot be dismembered and is a systemic structure that exists in the flow of time and carries traces of history, politics, culture, economic development and technological progress. In general, this structure is stable, but always changing in detail, and its growth and shape are only partially under control. This process of city formation has no final result, it is absolutely continuous. Given the constant development of open public space and its complex multifaceted structure, there is a need to derive general principles of its formation and development. This determines the relevance of the issue under study in this article. City public spaces - all undeveloped space surrounding the city; dismembered separate built-up areas; space that is part of a single building massif. Urban open spaces are diverse - they differ in size, configuration, ratio of natural and artificial components, type of functions, and role in shaping the city's image. Existing theoretical studies in this area provide an understanding of the importance of formulating general principles for the formation of open public spaces in cities for their further organization. Thus, the article summarizes the general principles of their development - the principle of "multifunctionality", the principle of "inclusiveness", the principle of "comfort", the principle of "hierarchy", the principle of "contextuality", the principle of "public openness". The relevance of using these principles for the organization of open public spaces in cities is shown, and recommendations for improving the quality of these spaces are provided. The influence of the above principles on the characteristics and properties of open public spaces of cities on their physical, functional and social content is revealed.
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Safavi, Shervin, Abhilash Dwarakanath, Vishal Kapoor, et al. "Nonmonotonic spatial structure of interneuronal correlations in prefrontal microcircuits." Proceedings of the National Academy of Sciences 115, no. 15 (2018): E3539—E3548. http://dx.doi.org/10.1073/pnas.1802356115.
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Correlated fluctuations of single neuron discharges, on a mesoscopic scale, decrease as a function of lateral distance in early sensory cortices, reflecting a rapid spatial decay of lateral connection probability and excitation. However, spatial periodicities in horizontal connectivity and associational input as well as an enhanced probability of lateral excitatory connections in the association cortex could theoretically result in nonmonotonic correlation structures. Here, we show such a spatially nonmonotonic correlation structure, characterized by significantly positive long-range correlations, in the inferior convexity of the macaque prefrontal cortex. This functional connectivity kernel was more pronounced during wakefulness than anesthesia and could be largely attributed to the spatial pattern of correlated variability between functionally similar neurons during structured visual stimulation. These results suggest that the spatial decay of lateral functional connectivity is not a common organizational principle of neocortical microcircuits. A nonmonotonic correlation structure could reflect a critical topological feature of prefrontal microcircuits, facilitating their role in integrative processes.
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Calaminici, Patrizia, José M. Vásquez-Pérez, and Diego A. Espíndola Velasco. "A density functional study of Rh13." Canadian Journal of Chemistry 91, no. 7 (2013): 591–97. http://dx.doi.org/10.1139/cjc-2012-0493.
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A density functional study was performed for the Rh13 cluster using the linear combination of Gaussian-type orbitals density functional theory (LCGTO-DFT) approach. The calculations employed both the local density approximation (LDA) as well as the generalized gradient approximation (GGA) in combination with a quasi-relativistic effective core potential (QECP). Initial structures for the geometry optimization were taken along Born–Oppenheimer molecular dynamics (BOMD) trajectories. The BOMD trajectories were performed at different temperatures and considered different potential energy surfaces (PES). As a result, several hundred isomers of the Rh13 cluster in different spin multiplicities were optimized with the aim to determine the lowest energy structures. All geometry optimizations were performed without any symmetry restriction. A vibrational analysis was performed to characterize these isomers. Structural parameters, relative stability energy, harmonic frequencies, binding energy, and most relevant Kohn–Sham (KS) molecular orbitals are reported. The obtained results are compared with available data from the literature. This study predicts a low symmetry biplanarlike structure as the ground-state structure of Rh13 with 11 unpaired electrons. This isomer was first noticed by inspection of first-principle Born–Oppenheimer molecular dynamics (BOMD) simulations between 300 and 600 K. This represents the most extensive theoretical study on the ground-state structure of the Rh13 cluster and underlines the importance of BOMD simulations to fully explore the PES landscapes of complicated systems.
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Коробкин, Д. М., С. А. Фоменков, and С. Г. Колесников. "METHOD FOR VERIFICATION OF SYNTHESIZED FUNCTIONAL STRUCTURE ON BASE OF BUILDING A PHYSICAL OPERATION PRINCIPLE OF THE TECHNICAL SYSTEM." МОДЕЛИРОВАНИЕ, ОПТИМИЗАЦИЯ И ИНФОРМАЦИОННЫЕ ТЕХНОЛОГИИ 7, no. 2(25) (2019): 97–109. http://dx.doi.org/10.26102/2310-6018/2019.25.2.010.
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В данной статье предлагается разработанный метод верификации синтезированной функциональной структуры (ФС) технической системы (ТС). Синтезированная конструктивная ФС верифицируется посредством построения физического принципа действия (ФПД) ТС на основе базы данных выполняемых физическими эффектами (ФЭ) технических функций (ТФ) и критериальных оценок ФЭ. Конструктивная функциональная структура представляет собой ориентированный граф, вершинами которого являются технические объекты (ТО), а ребрами – ТФ. На основе хранимых связей между ТО, ТФ и ФЭ конструктивная ФС преобразуется в сетевую структуру физических эффектов, которую необходимо проверить на совместимость ФЭ. Структура ФПД задана на основе конструктивной ФС, поэтому необходимо из списков ФЭ, соответствующих ТФ и ТО, выбрать совместимые (по воздействия и объектам ФЭ) и оценить полученные цепочки ФЭ на основе критериальных оценок физических эффектов. Разработаны алгоритмы проверки совместимости воздействий ФЭ, структур и фаз объектов ФЭ. При формировании потоковой функциональной структуры требуется сформировать задание на синтез физического принципа действия. «Субъект» (S) и «Объект» (O) из семантической структуры SAO, на основе которой была сформирована техническая потребность, определяются как начальное входное и конечное выходное воздействия требуемой ФПД. This paper proposes a developed method for verifying the synthesized functional structure of a technical system. The synthesized constructive functional structure is verified by building a physical operating principle of the vehicle based on a database of technical functions performed by physical effects. The constructive functional structure is a directed graph, the vertices of which are technical objects, and the edges are technical functions. Based on the stored relationships between technical objects, technical functions and physical effects, the constructive functional structure is transformed into a network structure of physical effects that needs to be checked for compatibility of the physical effects. Algorithms for verifying the compatibility of the effects of the physical effects, the structures and phases of the objects of the physical effects are developed. When forming a streaming functional structure, it is required to form a task for the synthesis of a physical operating principle. “Subject” (S) and “Object” (O) from the semantic structure of SAO, on the basis of which a technical need was formed, are defined as the initial input and final output effects of the required physical operating principle.
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Timokhin, Viktor, Maryna Harbar, and Viktoria Shchurova. "BIONIC PRINCIPLES OF ARCHITECTURAL AND PLANNING ORGANIZATION OF URBAN UNDERGROUND SPACES." Spatial development, no. 5 (November 24, 2023): 110–20. http://dx.doi.org/10.32347/2786-7269.2023.5.110-120.
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The article analyzes bionic principles that are appropriate for use in the formation of an architectural environment, and takes into account the specifics of designing underground spaces using optimal connections and regularities used in nature. Was formulated the means of applying bionics and biomorphic structures in the formation of interiors and the similarity of residential buildings in the animal world in the development of functional connections of underground spaces. The safety of life activities when developing underground spaces as housing studied for the discomfort of being in a closed environment. The locality of using underground layers under buildings and structures does not solve the problem of complex underground communication and solving the problems of critical environmental. In the course of studying the principles of formation of a harmonious safe environment by representatives of flora and fauna, bionic principles of architectural and planning organization of urban underground spaces divided into two groups: technical and aesthetic. 
 Technical principles that ensure the optimal functioning of the structure of the underground object: the principle of compactness; effective use of the landscape consists, creation of an artificial landscape; use of external energy sources; the principle of modularity, mobility, transformation, universality. 
 Aesthetic principles of shaping the underground space, its configuration and decoration: the principle of proportioning, aesthetic integrity of the underground space, compensation for the absence of flora; principles of formation of natural color architectural space; integral principles of object fractality. 
 The principle of potential development is aimed at identifying possible prospects for development, it includes a program for further modeling of the form, creation of an ultra-modern space, interactive, virtual, adaptive.
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Budigi, Prabhakar, and Ahmad Wani Tanveer. "First principle energy calculation of YBCO superconductor." Indian Journal of Science and Technology 13, no. 33 (2020): 3425–29. https://doi.org/10.17485/IJST/v13i33.926.
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Abstract <strong>Background/Objectives:</strong> The crystal structure of YBCO Superconductor has fascinated the material science research group. The calculation of elastic constants, enthalpy and final energy of YBCO superconductor under pressure up to 30 GPa are further investigated in this research study.<strong> Methods:</strong>The pressure dependence of the elastic constants of the YBa2Cu3O7 (YBCO) is investigated using the first principle calculations based on the density functional theory (DFT). The only input required is the lattice parameters at corresponding pressure of materials which are predicted using first principle computational methods at desired high-pressure state.<strong> Findings:</strong> The elastic constants, enthalpy and final energy of the YBCO Superconductor has been calculated by using ab- initio calculations. The enthalpy formation is the first value considered from the Density Functional Theory (DFT). <strong>Applications:</strong> This will explain elastic constants accurately as a function of composition. This enables the use of material optimization techniques to develop new materials that are systematically adapted to specific components. <strong>Keywords:</strong> YBCO superconductor; density functional theory (DFT); elastic constants; pressure; enthalpy
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Zrari, Ayoub. "The Structure of the Determiner Phrase in Moroccan Arabic: A Minimalist Approach." International Journal of Linguistics Studies 3, no. 1 (2023): 95–105. http://dx.doi.org/10.32996/ijls.2023.3.1.6.
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This study analyzes the structure of the determiner phrase (DP) in Moroccan Arabic (MA) within the framework of the Minimalist Program (MP). The study focuses on the determiners, adjectives, and possessives within the DP. The findings show that the determination of definiteness or indefiniteness of the noun is crucial and affects the structure of the DP. In this respect, the head of the DP possesses a definiteness feature; thus, noun movement to the determiner position is triggered by both the definiteness feature and the Minimal Link Condition (MLC). Adjective phrases in the DP are analyzed through the functional category AgrP to satisfy the features of the nouns and adjectives locally. Specifically, the uninterpreted features of case, gender, and number are carried in the head of AgrP, and movement is triggered by the need to satisfy the Extended Projection Principle (EPP) and to allow for feature checking while respecting the MLC principle. The paper argues that Carnie's (2013) arguments about the possessive DP are inadequate to account for MA and proposes the insertion of a functional projection "PossP" that dominates the whole DP, enabling the genitive case to be assigned to the possessor DP. The study shows that the MP approach is adequate in analyzing the DP structure in MA, the operations MOVE and MERGE, and the EPP and MLC principles play essential roles in forming DP structures. The paper also notes that when elements move, they leave behind a copy of the model element to preserve the original semantic interpretation.
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Zhang, Yong Fei, and Wei Zheng. "Simple Combined Industrial Manipulator for Mechanical Processing." Applied Mechanics and Materials 543-547 (March 2014): 64–67. http://dx.doi.org/10.4028/www.scientific.net/amm.543-547.64.
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Based on the in-depth investigation, analysis and summary of our current domestic dedicated manipulators advantages and disadvantages, this paper applies the concept of "combination" in research process of industrial manipulator. With the principle of functional principle implementing combination, combine part features as module units, so as to form the combined industrial manipulator which would not only satisfy the specificity use requirement, but can realize the design of seriation, standardization, and generalization. The article introduces combination principles, characteristics and various structure forms of simple combined industrial manipulator in detail, and it is believed to have certain reference effect on relevant researches.
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Chi, Lin, Ailian Zhang, Zedong Qiu, et al. "Hydration activity, crystal structural, and electronic properties studies of Ba-doped dicalcium silicate." Nanotechnology Reviews 9, no. 1 (2020): 1027–33. http://dx.doi.org/10.1515/ntrev-2020-0082.
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AbstractHigh belite cement has a wide application potential due to its low energy consumption, low CO2 emission, and excellent durability performance. Due to the low hydration rate and strength development at an early age, the activation of beta-dicalcium silicate (β-C2S) crystallographic structure is essential to improve the early strength of high belite cement. In this study, the β-C2S phase is activated by dissolving Ba2+ ions into the crystal lattice to improve the hydration rate. Unlike the traditional analysis methods of thermodynamics and dynamics theory, the first principle and density functional theory were applied to study the effect of Ba2+ ions on the activation of β-C2S, especially on the crystallographic structure, lattice parameters, and electronic structure change. The crystallographic structure of β-C2S can be activated by doping Ba atom and the crystal formation energy increases and the bandgap between VBM and CBM become narrow in the activated β-C2S crystallographic structure. Comparing the Ca2+ substitution in [CaO6] or [CaO8], the lattice deformation and hydraulic reactivity is more significant in Ba2-C2S and Ba22-C2S. The first principle and density functional theory explains the change of the electronic structure of the activated crystallographic structure and provides a theoretical basis for the purposeful design of material structures.
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Galván, D. H., R. Núñez-González, R. Rangel, P. Alemany та A. Posada-Amarillas. "Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties ofδ-Bi2O3". Advances in Condensed Matter Physics 2015 (2015): 1–9. http://dx.doi.org/10.1155/2015/120294.
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Fully relativistic full-potential density functional calculations with an all-electron linearized augmented plane waves plus local orbitals method were carried out to perform a comparative study on the structural and electronic properties of the cubic oxideδ-Bi2O3phase, which is considered as one of the most promising materials in a variety of applications including fuel cells, sensors, and catalysts. Three different density functionals were used in our calculations, LDA, the GGA scheme in the parametrization of Perdew, Burke, and Ernzerhof (PBE96), and the hybrid scheme of Perdew-Wang B3PW91. The examined properties include lattice parameter, band structure and density of states, and charge density profiles. For this modification the three functionals reveal the characteristics of a metal and the existence of minigaps at high symmetry points of the band structure when spin-orbit coupling is taken into account. Density of states exhibits hybridization of Bi 6s and O 2p orbitals and the calculated charge density profiles exhibit the ionic character in the chemical bonding of this compound. The B3PW91 hybrid functional provided a better agreement with the experimental result for the lattice parameter, revealing the importance of Hartree-Fock exchange in this compound.
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Lin, Xiaohang, Lin Song, Anchen Shao, Minghao Hua, and Xuelei Tian. "Gold Carbide: A Predicted Nanotube Candidate from First Principle." Nanomaterials 11, no. 12 (2021): 3182. http://dx.doi.org/10.3390/nano11123182.
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In the present work, density functional theory (DFT) calculations were applied to confirm that the gold carbide previously experimentally synthesized was AuC film. A crucial finding is that these kinds of AuC films are self-folded on the graphite substrate, leading to the formation of a semi-nanotube structure, which significantly diminishes the error between the experimental and simulated lattice constant. The unique characteristic, the spontaneous archlike reconstruction, makes AuC a possible candidate for self-assembled nanotubes. The band structure indicated, in the designed AuC nanotube, a narrow gap semiconductor with a bandgap of 0.14 eV. Both AIMD (at 300 and 450 K) results and phonon spectra showed a rather high stability for the AuC nanotube because a strong chemical bond formed between the Au–5d and C–2p states. The AuC nanotube could become a novel functional material.
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Kucherov, Olexandr, and Andrey Mudryk. "Picoscopy Discoveries of the Binary Atomic Structure." Applied Functional Materials 3, no. 2 (2023): 1–7. http://dx.doi.org/10.35745/afm2023v03.02.0001.
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In this article, we present a discovery of the binary atomic structure. Through picoscopy experiments, it was revealed that electronic structure is divided into core and functional structures. Internal chemically neutral electrons form the core of an atom and are spherical in pink, while the outer functional electrons are elongated in green being chemically active. A spherical yellow layer separates these two parts. It significantly simplifies the Schrödinger equation and leads to a solution for all 118 chemical elements. As a result, the Kucherov-Mudryk formula w = n + ¾l was derived. That formula allowed for organizing the periodic table in ascending order of the whole energy where en electron first fills the level with the lowest energy, according to the Minimum Potential Energy general principle of nature.
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Zhao, Hong Sheng, Yu Dan Gu, Nan Zhang, and Ya Hong Gao. "First-Principles Study on Ga-N Co-Doped P-Type ZnO." Advanced Materials Research 299-300 (July 2011): 498–502. http://dx.doi.org/10.4028/www.scientific.net/amr.299-300.498.
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Based on the density functional theory, the structure of pure ZnO, N doped, and Ga-N/Ga-2N co-doped wurtzite ZnO was calculated by using first-principle plane wave ultrasoft pseudopotential method. Electronic structures of these ZnO-based doping syetems were studied. The calculations of band structure, total density of states, and partial density of states show that Ga-2N donor/acceptor co-doped ZnO is easier to implement the p-type ZnO than other cases.
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Rojas-Quintero, Juan Antonio, François Dubois, and Hedy César Ramírez-de-Ávila. "Riemannian Formulation of Pontryagin’s Maximum Principle for the Optimal Control of Robotic Manipulators." Mathematics 10, no. 7 (2022): 1117. http://dx.doi.org/10.3390/math10071117.
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In this work, we consider robotic systems for which the mass tensor is identified to be the metric in a Riemannian manifold. Cost functional invariance is achieved by constructing it with the identified metric. Optimal control evolution is revealed in the form of a covariant second-order ordinary differential equation featuring the Riemann curvature tensor that constrains the control variable. In Pontryagin’s framework of the maximum principle, the cost functional has a direct impact on the system Hamiltonian. It is regarded as the performance index, and optimal control variables are affected by this fundamental choice. In the present context of cost functional invariance, we show that the adjoint variables are the first-order representation of the second-order control variable evolution equation. It is also shown that adding supplementary invariant terms to the cost functional does not modify the basic structure of the optimal control covariant evolution equation. Numerical trials show that the proposed invariant cost functionals, as compared to their non-invariant versions, lead to lower joint power consumption and narrower joint angular amplitudes during motion. With our formulation, the differential equations solver gains stability and operates dramatically faster when compared to examples where cost functional invariance is not considered.
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Yuriev, A., and L. Panchenko. "ENERGY BEGINNING IN THE THEORY OF STRUCTURE SYNTHESIS." Bulletin of Belgorod State Technological University named after. V. G. Shukhov 8, no. 10 (2023): 35–41. http://dx.doi.org/10.34031/2071-7318-2023-8-10-35-41.
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The theory of construction synthesis is based on the principle of stationary action. The fundamental beginning of the design of structure is the variational principle of structural synthesis with energy content. The increment in the energy of external forces and the potential energy of deformation depends not only on the increments of displacements and internal forces, as provided by the principles of Lagrange and Castigliano, but also on the changes of configuration body and materials modules. The influence of these factors on the potential strain energy is discussed on the example of a tensioned rod and a rod system. A generalization of Vasyutinskii's theorem to the case of a system with stretched and compressed rods is given, which makes it possible to make a transition from minimizing the potential strain energy functional to minimizing the volume of material. Outside of this theorem, volume minimization is possible only when the energy principle is introduced into an additional condition, as evidenced by the dual substitution of the problem for a conditional extremum with integral connections. This situation is illustrated by the example of the formation of an I-section of a console loaded at the end with a moment. When the condition is set in the form of a relative deflection of the end of the console, the dual substitution of the problem takes place. It is unacceptable in the case of setting the admissible stress, excluding the energy content of the additional condition.
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He, Ming Sheng, Jun Wei Zheng, and Gui Ju Shi. "Analysis on the Influence Factors of Multi-Functional Vibration-Absorption Enclosure Wall Structures." Applied Mechanics and Materials 50-51 (February 2011): 319–22. http://dx.doi.org/10.4028/www.scientific.net/amm.50-51.319.
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Enclosure wall multi-functional vibration-absorption structures (MVEW) is a new style of damping structure, it integrates the merits of infilled frame, tuned mass control (MTMD) and the energy dissipation structures. The main influence factors of MVEW is analyzed in the paper, The results indicate that there are optimal value of the mass ratio, the stiffness ratio and the damping ratio of substructure in MVEW, and the damping effect become obvious as the increase of the number of substructure, it also shows that the best location ought to synthetically consider the number of substructure, the tuned frequency ratio and control mode instead of being fixed. In the end, the paper proposed the determine principle of the damping device’s performance parameters as well as necessary optimization of MTMD parameters according to the specific case of actual structure1.
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Dong, Shizhi, Yanshuai Li, Xudong Hu, et al. "Application of MoS2-FeS functional carrier loaded Ni single-atom catalysts on HER: first principle." Nanotechnology 33, no. 27 (2022): 275401. http://dx.doi.org/10.1088/1361-6528/ac61cc.
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Abstract The stability of functional carriers single-atom catalysts can be effectively guaranteed by using stable mineral materials to support low dimensional catalytic materials. In this paper, the theoretical calculation of electrochemical hydrogen evolution reaction (HER) of the composite functional single-atom catalysts supported by single-atom Ni was carried out using first-principles method. And the original structure of MoS2, amorphous structure and S-vacancy structure are studied. Through the analysis and discussion of electronic properties, adsorption energy and active sites, it is found that Ni@Amorphous MoS2-FeS has excellent effect of hydrogen evolution in acidic environment, ΔG H is 0.312 eV, and the other two structures supporting Ni single-atom also have excellent HER properties in a wide range of pH. This design broadens the research idea of single-atom catalysts carriers and provides a new direction for the research and development of electrocatalytic materials.
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Gerlach, Tobias, Rolf Vollmer, Andreas Kremser, and Dieter Gerling. "Magnetic Gearing as a Functional Principle in Electric Drives." Applied Mechanics and Materials 882 (July 2018): 162–73. http://dx.doi.org/10.4028/www.scientific.net/amm.882.162.
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The partitioned stator flux reversal machine (PS-FRPM) is a novel stator PM machine topology, which exhibits a higher torque capability than its single stator counterpart and the conventional permanent magnet synchronous machine (PMSM). The PS-FRPM consists of two stators, one which carries the armature winding, and one which is equipped with surface mounted permanent magnets. The rotor is sandwiched between the two stators. The separation of the stator allows a better utilization of the machine volume which results in a higher torque density. Furthermore, because the magnets are placed on a stationary component, they can be cooled effectively. Consequently, critical rare-earth materials can be saved.The structure of the PS-FRPM is very similar to that of magnetic gears. In this paper the torque production of a PS-FRPM is described by means of the magnetic gearing effect. First the magnetic gearing effect is introduced and then the corresponding analytics is transferred to the PS-FRPM. Based on Maxwell's stress tensor, the torque contributions of the individual space harmonics are determined. In contrast to conventional machines, the torque in PS-FRPM is produced by several space harmonics in both air gaps.
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Cech, Paweł, Katarzyna Skórka, Laura Dziki, and Krzysztof Giannopoulos. "T-Cell Engagers—The Structure and Functional Principle and Application in Hematological Malignancies." Cancers 16, no. 8 (2024): 1580. http://dx.doi.org/10.3390/cancers16081580.
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Recent advancements in cancer immunotherapy have made directing the cellular immune response onto cancer cells a promising strategy for the treatment of hematological malignancies. The introduction of monoclonal antibody-based (mAbs) targeted therapy has significantly improved the prognosis for hematological patients. Facing the issues of mAb-based therapies, a novel bispecific antibody (BsAb) format was developed. T-cell engagers (TCEs) are BsAbs, which simultaneously target tumor-associated antigens on tumor cells and CD3 molecules present on T-cells. This mechanism allows for the direct activation of T-cells and their anti-tumor features, ultimately resulting in the lysis of tumor cells. In 2014, the FDA approved blinatumomab, a TCE directed to CD3 and CD19 for treatment of acute lymphoblastic leukemia. Since then, numerous TCEs have been developed, allowing for treating different hematological malignancies such as acute myeloid leukemia, multiple myeloma, and non-Hodgkin lymphoma and Hodgkin lymphoma. As of November 2023, seven clinically approved TCE therapies are on the market. TCE-based therapies still have their limitations; however, improving the properties of TCEs, as well as combining TCE-based therapies with other forms of treatment, give hope to find the cures for currently terminal diseases. In this paper, we summarized the technical basis of the TCE technology, its application in hematology, and its current issues and prospects.
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Zemliak, Alexander. "Circuit Optimization Study According to the Maximum Principle." WSEAS TRANSACTIONS ON COMPUTERS 20 (December 9, 2021): 362–71. http://dx.doi.org/10.37394/23205.2021.20.38.
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The minimization of the processor time of designing can be formulated as a problem of time minimization for transitional process of dynamic system. A special control vector that changes the internal structure of the equations of optimization procedure serves as a principal tool for searching the best strategies with the minimal CPU time. In this case a well-known maximum principle of Pontryagin is the best theoretical approach for finding of the optimum structure of control vector. Practical approach for realization of the maximum principle is based on the analysis of behavior of a Hamiltonian for various strategies of optimization. The possibility of applying the maximum principle to the problem of optimization of electronic circuits is analyzed. It is shown that in spite of the fact that the problem of optimization is formulated as a nonlinear task, and the maximum principle in this case isn't a sufficient condition for obtaining a minimum of the functional, it is possible to obtain the decision in the form of local minima. The relative acceleration of the CPU time for the best strategy found by means of maximum principle compared with the traditional approach is equal two to three orders of magnitude.
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Duong, Quoc-Van. "Investigation of structural and electronic properties of ZnO using first principle calculations." HPU2 Journal of Science: Natural Sciences and Technology 3, no. 1 (2024): 78–87. http://dx.doi.org/10.56764/hpu2.jos.2024.3.1.78-87.
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In this research, first-principle calculations have been performed to study the geometry structure and electronic properties of ZnO. All possible exchange-correlation energy functionals were used to perform geometry optimization of ZnO in order to find the efficient calculation conditions. Bandgap energy, density of states (DOS), projected DOS (PDOS); and other properties of ZnO were also calculated and discussed. The calculated band-gap value of ZnO is less than 1.0 eV, much smaller than experimental value of 3.37 eV; while the PDOS results indicate the important roles of O 2p and Zn 3d orbitals in ZnO band structures. The well-known limitation of band-gap value calculations using Density Functional Theory (DFT) was solved by applying Hubbard potential on Zn 3d and O 2p orbitals. A full investigation with Hubbard value varying from 0.5 to 10 eV has been performed and the selected value is 8.0 eV for both Zn 3d and O 2p electrons.
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Cheong, Choon Min, and Soo Kien Chen. "First Principle Calculation of Lattice, Electronic Structures and Hole Concentration of Ca-Doped YBCO." Materials Science Forum 1144 (March 6, 2025): 3–9. https://doi.org/10.4028/p-rzhe9k.
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This work analyzes the lattice, electronic structures and hole concentration of calcium-doped YBCO compounds using density functional theory. The investigation was conducted on two models, Y0.875Ca0.125Ba2Cu3O7 (YCa123) and Y0.875Ca0.125Ba2Cu4O8 (YCa124), using density functional theory. The results reveal that calcium substitution induces changes in the lattice structure, including a decrease in the lattice constant and a distortion of the Cu-O2 plane. Furthermore, the electronic structure was also altered, leading to changes in the density of states above the Fermi level. The hole concentrations were also calculated and were found to be 0.19 and 0.16 for YCa123 and YCa124, respectively. These results indicate that the hole concentration of YCa124 is lower than that of YCa123, consistent with the parabolic curve relationship between hole concentration and superconducting transition temperature. The results suggest that Cu (2) atoms fluctuate between the states of Cu+ and Cu2+, which may be crucial for understanding electron-electron pairing mechanism. These results could aid in the development of more efficient and practical superconducting materials through targeted doping strategies.
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Koptieva, Нelena, and Viktoriya Hryshyna. "FUNCTIONAL PLANNING METHODS RENOVATIONS OF HYDROPARKS IN THE STRUCTURE OF MODERN CITY." Urban development and spatial planning, no. 83 (April 14, 2023): 134–42. http://dx.doi.org/10.32347/2076-815x.2023.83.134-142.
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The article analyzes modern trends of organization, development and renovation of hydroparks (;), identified functional planning methods hydroparks renovation (;) for the further creation of a single recreational network of the urban ecological framework. The study revealed problematic aspects related to the organization of riverside urban space, analyzed the natural and recreational potential and the current state of hydroparks (;). The formation and renovation (;) factors of recreational areas with water object were identified. The development of a park system in modern city to harmonize people’s relationships with nature, as well as to improve the conditions for people’s full recreation is a rather urgent strategic task of the state’s socio-economic policy. 
 An actual problem is the inconsistency of hydroparks (;) with the modern needs of the city’s residents and the insufficient level of attention to their development. Therefore, the main requirement for the development of recreational complexes with water objects, namely the goal is the formation of methods for the organization and rehabilitation of hydroparks (;) in the city structure. First of all, it is necessary to emphasize the urban planning significance of water object and other natural structures for the recreational functions of the city as a whole. The main principles of the organization and renovation of hydroparks (;): the formation of a comfortable environment, multifunctionality, the principle of complex renovation, compliance with socio-economic requirements. One of the possible ways of complex renovation is the use of three main principles – the rationality of the planning structure, the usefulness of the functional organization and the beauty of architectural and town-planning forms. All components form the integrity of the architectural and urban planning space. Thus, the search for a balance between anthropogenic and natural factors of the urban space contributes to the humanization of the spatial environment in the concept of sustainable development of the city.
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Shashyna, M. V. "Interrelationship between processes of economic security intellectualization and ensuring sustainable development of the enterprise in the conditions of macroeconomic systems transformation." Economic Herald of SHEI USUCT 19, no. 1 (2024): 143–53. http://dx.doi.org/10.32434/2415-3974-2024-19-1-143-153.
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This article is devoted to the systematization of the theoretical and applied aspects of the qualitative relationship between the processes of economic security intellectualization and ensuring the sustainable development of entrepreneurial entities, the integration of the conceptual provisions of these theories into the system of organizational and economic support for the activities of enterprises under the influence of active transformations of modern macroeconomic systems. The authors analysed in detail the applied features of the intellectualized approach implementation to the formation of economic security policy for business structures. The system provisions of the implementation for the conceptual foundations of sustainable development theory in the economic processes of the enterprises functioning are singled out. The fundamental principles of qualitative integration of the processes of economic security intellectualization and ensuring the sustainable development for entrepreneurial entities are formulated, in particular the principle of purposefulness, the principle of innovation, the principle of humanism, the principle of responsibility, the principle of balancing, the principle of synergy, the principle of participativeness, the principle of transparency, the principle of knowledge preservation. The proposed logical-structural diagram of the interconnection between functional aspects of the economic security intellectualization processes and ensuring sustainable development at the enterprise level, which qualitatively coordinates the relevant functional processes (financial, personnel, technical and technological, informational, etc.), which reflect the practical manifestations of the intellectualized approach implementation in economic security and direct sustainable development of the enterprise. The component-by-component integration of the system processes of economic security intellectualization and ensuring sustainable development is presented, which reflects the relationship of benchmark elements on each of the concepts within the management structure of economic entities. A component-by-component analysis of instrumental support was carried out in terms of specific management practices of an intellectualized approach to ensure the enterprise economic security within the system elements of the sustainable development theory based on a three-unit approach (economic component, social component and environmental component).
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Masedi, Cliffton, and Phuti Ngoepe. "First principle studies on stability of reactive products of Li-O and Li-S batteries." MATEC Web of Conferences 388 (2023): 02007. http://dx.doi.org/10.1051/matecconf/202338802007.
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We investigated the phase stabilities of insoluble discharge products of oxygen and sulphur (Li2O, Li2S, Li2O2 and Li2S2 structures) formed in Li-O and Li-S batteries using density functional theory within the generalized gradient approximation. Their structural, electronic and mechanical properties were determined to show their stability trend. The lattice parameters were well reproduced and agree to within 1% with the available experimental data. We have found good correlation between the heats of formation, density of states, elastic constant and phonon dispersion curves. The heats of formation predict Li2O to be the most stable structure whereas Li2S2 is the least stable. Our phonon dispersion calculations show that Li2O, Li2S and Li2O2 structures are mechanically stable consistent with the elastic constants. The Li2S2 structure display soft modes associated mainly with sulphur atoms vibrations in the a-b plane, suggesting that the structure is unstable.
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Temmerman, Rita. "Questioning the univocity ideal. The difference between socio-cognitive Terminology and traditional Terminology." HERMES - Journal of Language and Communication in Business 10, no. 18 (2017): 51. http://dx.doi.org/10.7146/hjlcb.v10i18.25412.
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In this article we are questioning the univocity ideal of traditional Terminology. We show how traditional Terminology in line with Saussurian structuralism ignores part of the interplay between the elements of the semantic triangle. Cognitive semantics and functional linguistics have offered an alternative for the Saussurian structuralist approach. Several of their findings can be of use for the development of socio-cognitive Terminology.In the LSP of the life sciences, the structure of concepts reflects their episte-mological function. This could have consequences for the principles and methods of terminological description. While some concepts (like intron ) are clear-cut and can therefore be submitted to the principle of univocity, others (like blotting and biotech-nology) have prototype structure. For prototypically structured categories univocity can not be the aim as polysemy, synonymy and figurative language are part of their naming history.
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Liu, Zong Min, Hai Yan Song, and Ji Ze Mao. "Quasi-Hamilton Principle of Quasi-Crystals Beam." Advanced Materials Research 197-198 (February 2011): 1540–44. http://dx.doi.org/10.4028/www.scientific.net/amr.197-198.1540.
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Quasi-crystals is not only a new structure of solids but also a new class of functional and structural materials. With the research and development of quasi-crystals, the mechanical properties of quasi-crystals get more and more attention. In the paper, quasi-Hamilton principle of quasi-crystals beam is established in non-conservative systems. And applying the quasi-Hamilton principle, all the equations of non-conservative quasi-crystals beam problem are obtained in the phonon field and the phason field respectively.
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Zhang, Bei, Jun Zhang, and Chu Chen. "First Principle Study of Hydrogen Storage." Applied Mechanics and Materials 275-277 (January 2013): 2363–66. http://dx.doi.org/10.4028/www.scientific.net/amm.275-277.2363.
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The interactions between M and nH2O (M= Li+，Mg2+，Ca2+，and Al3+，n=1-8)had been investigated by using density-functional theory(DFT) calculation. We also discuss the interaction between ionic polymer-metal composite with different number of H2O and H2 (M:nH2O:2nH2). The results show that the hydrone could be greatly polarized, increasing the polarization of H2O and making the hydrogen storage properties become stronger. Our result is consistent with the experiment in that Mg2+ adsorbs three hydrones from the benzene ring which composes a stable structure, and the hydrogen storage capacity is up to 10 wt%.
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Pasko, R. "THE RELATIONSHIP OF FUNCTIONAL WEAR AND THE MOST EFFECTIVE USE OF REAL ESTATE." Criminalistics and Forensics, no. 65 (May 18, 2020): 467–76. http://dx.doi.org/10.33994/kndise.2020.65.46.
Full textAbstract:
The concepts of most efficient use (MEU) of real estate objects and functional wear and tear are closely interrelated and cannot be considered separately. The application of the MEU principle allows the expert to account for this type of wear and, vice versa, without the wear and tear, the expert cannot properly apply the MEU principle in all approaches. In the article, special attention is paid to the scheme of interaction of MEU analysis with valuation approaches through the elimination of wear and the connection of the latter with the concepts of reconstruction, modernization and repair of the object of assessment. The performance (characteristics) of buildings and structures, which are the main objects of functional wear, are considered. The place of functional wear in the structure of the accumulated wear of the objects of evaluation is shown. Ways of simplification of calculation, the situations in which it is recommended to take into account wear are considered.