Theoretical Estimates Research Articles

Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations.

Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between numerical accuracy and computational cost due to the size of the basis set is a major challenge, since molecular orbitals undergo extreme relaxation in the core-hole state. To gain clarity on the changes in electronic structure induced by the formation of a core-hole, the use of sufficiently flexible basis for expanding the orbitals, particularly for the core region, has been shown to be essential. This work focuses on the refinement of core-hole ionized state calculations using the equation-of-motion coupled cluster family of methods through an extensive analysis on the effectiveness of "hybrid" and mixed basis sets. In this investigation, we utilize the CVS-EOMIP-CCSD method in combination and construct hybrid basis sets piecewise from readily available Dunning's correlation consistent basis sets in order to calculate x-ray ionization energies (IEs) for a set of small gas phase molecules. Our results provide insights into the impact of basis sets on the CVS-EOMIP-CCSD calculations of K-edge IEs of first-row p-block elements. These insights enable us to understand more about the basis set dependence of the core IEs computed and allow us to establish a protocol for deriving reliable and cost-effective theoretical estimates for computing IEs of small molecules containing such elements.

Improving schedule accuracy of a reconfigurable assembly system

ABSTRACT Scheduling requires a large amount of information to produce reliable results. This information is not always available or detailed enough. In a reconfigurable system, many scenarios are possible, which makes it almost impossible to have detailed timing information for every combination of tasks, products, configurations, etc. To improve the availability of information, a methodology is proposed that extends the available input information collected from theoretical estimations and past production runs with data from on-demand emulation runs. Those emulations are conducted on a digital model connected to the real control logic, allowing the collection of information without interrupting the physical system. The configuration of the system for the current product is compared to the configurations in the data store to analyze the similarity, improve the reuse of data, and limit the number of emulations to generate an accurate schedule. The methodology is demonstrated on a reconfigurable near-industrial assembly system.

Modification and Characterization for Nickel-Based Alloys used in Ultra-Supercritical Units

As global warming intensifies and the need for renewable energy grows, ultra-supercritical (USC) units have emerged as a key development in coal power technology due to their potential to improve efficiency while reducing emissions. Nickel-based alloys, known for their high-temperature corrosion resistance, oxidation resistance, and high strength, have become one of the most promising materials for USC units. This paper discusses the primary modification methods for nickel-based alloys, including high-entropy alloying and oxide dispersion strengthening techniques, and explores their effectiveness in enhancing the high-temperature performance of these alloys. Advanced characterization techniques were employed to investigate the microstructural evolution and creep behavior of the nickel-based alloys, which provide theoretical references and design ideas in related areas.

Preliminary Assessment of the Operational Performance of the Pb-16Li Heat Extraction System

A dual-coolant heat extraction system has been designed, developed, and operated for extraction of the heat load from molten Pb-16Li in a thermo-fluid lead lithium magnetohydrodynamic experiment. The system uses the heat transfer oil Therminol 55 as a primary coolant that extracts heat from lead lithium in a Pb-16Li/thermic fluid (TF) heat exchanger (HX). The extracted heat load is further rejected to cooling water by a TF/water HX, in which demineralized water extracts the heat load from the hot heat transfer oil. In this system, the heat transfer oil is circulated in the loop at a nominal flow rate of ~35 liters per minute (lpm) and in the temperature range of 250℃ to 270°C, while the water loop is operated at a nominal flow rate of ~30 lpm at room temperature. In the present study, the performance of the heat extraction system is tested to extract a heat load of ~24 kW continuously for the duration of ~100 h. During the experiment, the overall heat transfer coefficient, heat duty, and effectiveness of the HXs are validated with theoretical estimations. The present study discusses design and operation details of the system, along with the performance characteristics of the major components of the system.

Stress Monitoring in Pandemic Screening: Insights from GSR Sensor and Machine Learning Analysis.

This study investigates the impact of patient stress on COVID-19 screening. An attempt was made to measure the level of anxiety of individuals undertaking rapid tests for SARS-CoV-2. To this end, a galvanic skin response (GSR) sensor that was connected to a microcontroller was used to record the individual stress levels. GSR data were collected from 51 individuals at SARS-CoV-2 testing sites. The recorded data were then compared with theoretical estimates to draw insights into stress patterns. Machine learning analysis was applied for the optimization of the sensor results. Classification algorithms allowed the automatic reading of the sensor results and individual identification as "stressed" or "not stressed". The findings confirmed the initial hypothesis that there was a significant increase in stress levels during the rapid test. This observation is critical, as heightened anxiety may influence a patient's willingness to participate in screening procedures, potentially reducing the effectiveness of public health screening strategies.

MAX phase coatings: synthesis, protective performance, and functional characteristics.

Mn+1AXn (MAX) phases are a novel class of materials with a closely packed hexagonal structure that bridge the gap between metals and ceramics, garnering tremendous research interest worldwide in recent years. Benefiting from their unique layered structure and mixed covalent-ionic-metallic bonding characteristics, MAX phase coatings possess excellent oxidation resistance, and exceptional electrical and thermal conductivities, making them highly promising for applications in advanced nuclear materials, battery plate protection materials, and aero-engine functional materials. This review aims to provide a comprehensive understanding of MAX phase coatings. It presents an overview of their compositions and microstructure, highlighting well-established structures like 211, 312, and 413. Furthermore, it delves into the various synthesis methods employed in fabricating MAX phase coatings, including physical vapor deposition, chemical vapor deposition, spraying methods, and laser cladding, among others. The potential applications of MAX phase coatings, high-temperature oxidation resistance, mechanical protection, salt spray corrosion resistance, etc., are also investigated. Finally, this review discusses the future potential of MAX phase coatings and proposes areas for further research and improvement. The primary goal is to offer theoretical guidance and innovative ideas for the synthesis and development of superior MAX phase coatings for commercial applications.

Tax Avoidance by Public Firms: Unveiling the Overlooked Economic Consequences

The existing literature on tax avoidance of listed firms is rich in research results. Moreover, many tax avoidance studies are closely related to research themes. Still, there are large differences in conclusions and a lack of systematic exploration of their findings and the theoretical mechanisms behind them. In particular, the U.S. and China are rich in research on tax avoidance, and many issues of tax avoidance are viewed differently. Therefore, it is necessary to carry out a systematic review to clarify further the theoretical ideas on the influencing factors and economic consequences of tax avoidance. This study conducts a statistical analysis of 172 empirical studies examining the factors influencing corporate tax avoidance and its economic consequences, including 97 studies on influencing factors and 75 on economic outcomes. Given the close interrelation between these factors and economic consequences, this paper systematically reviews the economic consequences of tax avoidance, building on the research of influencing factors. This approach aims to provide readers with a more comprehensive understanding of the determinants and economic implications of tax avoidance under agency theory. Similar topics are categorized and organized, and related studies’ theories and conclusions are summarized to facilitate a systematic understanding of the progress of tax avoidance research. The literature related to this study was obtained by searching for a summary of the recent empirical literature on the factors influencing firm tax avoidance and economic consequences on ScienceDirect, EBSCO, SSRN, Zhiwang, and Baidu Academic. The study is divided into the possible risks arising from tax avoidance, which are discussed mainly from the perspective of tax agency theory, tax risk, accounting information risk, reputation risk, and financial risk. Tax avoidance is an important and complex issue related to the quality development of firms and the coordination of the interests of various parties, such as the government, shareholders, and managers. This study finds that conclusions based on different systems, perspectives, study designs, and samples may not lead to the same conclusions. This study is dedicated to systematizing the literature on tax avoidance, understanding the various research perspectives, and comparing them. This study contributes to a systematic understanding of the content and perspectives of tax avoidance research. In addition, it provides direction for further work on high-quality firm tax avoidance in the future.

Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel

Background: Gel dosimeters consist of two types: Frick and Polymer, with compounds that are highly reactive to radiation. Objective: The difference in energy between the Highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) was investigated. Methods: An examination of the structure of a dosimetry gel polymer of type N- sopropylacrylamide (NIPAM) was carried out with the assistance of the Gaussian 09 software, the Fourier Transform Infrared Spectrometer (FTIR), the proton and carbon nuclear magnetic resonance (H NMR-C NMR), and the ultraviolet-visible spectroscopy (UV-vis) approach were used. The molecular geometry was determined using density functional theory (DFT) (B3LYP) and computational means. Subsequently, this molecule’s vibrational frequencies and electrical characteristics were examined, with the ground state represented by the 6-31G basis. The computations of the structure, as well as the vibrational frequencies and chemical shift, demonstrated a satisfactory theoretical approximation. Results: Based on the findings, it has been shown that NIPAM has a high-water solubility and is of great assistance in the process of introducing a powerful polar amide group into a hydrophobic polymer via the use of suspension or emulsion polymerization, and strong coupling effect (interaction of magnetic fields) between the hydrogen atoms and the deformation. Conclusions: The atoms within the structure, the molecule is highly reactive, the computed results demonstrated the accuracy of the theoretical approximation despite these discrepancies.

Cognitive Experience in Positivism and Pragmatism

Purpose. The main purpose of the article is to compare the anthropological context of the concept of cognitive experience in pragmatism, which is based on an empirical basis and is determined by the result of the interaction of a person as a biosocial being with the surrounding natural and social environment through experimentation and choosing the most optimal way of acting in a given situation in accordance with individual and social values, on the one hand, and the exclusively epistemological significance of cognitive experience in positivism, aimed at observation and verification empirical data, on the other hand. Theoretical basis. The anthropological approach is important for this study, since its defining theoretical idea is the focus on the inseparability of theoretical and practical approaches to the integrity of human activity, proposed by pragmatism. Unlike positivism, which absolutizes theoretical knowledge of reality, supported by empirical experience, pragmatism understands this knowledge as an element of the practical adaptive activity of a person as a biosocial being who constructs the natural and social environment necessary for his/her life, transforming uncertainty into certainty. Thus, from the position of radical empiricism of W. James, a person’s cognitive experience includes not only knowledge of what is before a person’s eyes "here and now", but also values, interests, moral feelings that determine the purpose, prospects and motives of his/her activity. Originality. Thanks to an anthropological approach, pragmatism achieves a more complete understanding of cognitive experience than positivism. If in positivism cognitive experience is valuable in itself, then in pragmatism it, through feedback, performs the function of reflective practical experimentation, which should ensure the effectiveness of practical actions of a person as a biosocial being. Cognitive experience is an important component of habit, which for pragmatism is, on the one hand, the accumulated experience of a person’s long-term practical adaptation to the natural and social environment, and on the other – a person’s ability to find innovative ways of survival in the event of a change in the determining circumstances of life support. Thus, in extreme existential conditions of human existence (ecological and social disasters, wars), human-centred and socio-centred values, including identity values, together with strategically verified pragmatic optimality of actions, provided by cognitive experience, are important for the survival and development of man and society. Conclusions. Using an anthropological approach, pragmatism considers cognitive experience in a human-dimensional aspect. From the entire spectrum of cognitive experience, which enables a person to navigate in the natural and social environment, there is a part that allows a person to apply the acquired knowledge in productive practical activities based on universal values. From the point of view of pragmatism, cognitive experience based on experimentation with reflective feedback is important for ensuring the effectiveness of human practical actions. In the conditions of epoch-making social transformations currently taking place in the world, the survival and development of a civilization based on universal human values largely depends on the effectiveness of the actualized cognitive experience of a person, his or her intellectual and moral resources.

Analyzing the Vibration Response of Adhesively Bonded Composite Cantilevers.

In this study, we investigated the vibration of adhesively bonded composite cantilevers consisting of two beech wood lamella and a bondline of flexible polyurethane. The beams had a constant total height, while the thickness of the adhesive layer varied. We analyzed both the driven and free vibration of a single cantilever beam and a cantilever with an additional mass attached to its end. The eigenfrequencies were determined using Fourier analysis of a sweep load response, the response to an impact load excited using an impact hammer, and the response observed via the manual displacement of the beam's tip. The system's damping was estimated according to the recorded logarithmic decrement. Theoretical estimates of the fundamental natural frequency were obtained using the γ-method and employing a linear elastic theory of composite beams. A numerical modal analysis was carried out using the finite element method. Upon comparing the results of our experiments with the numerical estimates and theoretical predictions, a fair agreement was found.

Эффект синергии транспортной сопряженности цепей поставок по маршрутам международного транспортного коридора «Север — Юг»: сценарный анализ

International transport corridors (ITC), as the main element of the formation of a new geo-economics, are becoming the most important object of research and development. Their impact on the economic growth of the countries adjacent to the routes, on the efficiency of cargo owners, transport operators, carriers, and infrastructure owners has no clear theoretical or empirical estimates. The purpose of this study is to substantiate and calculate the synergy effect indicator of transport connectivity of the North – South ITC, namely, to assess the maximum volumes of cargo transported along all ITC routes, taking into account the factors limiting its throughput and carrying capacity. Research methods: the scenario forecast for the development of the ITC was obtained by sampling — scenario distribution. In calculating the indicators for assessing the economic effects of the ITC routes, the method of comparing digital data with risk factors limiting rail freight flows was used. The analysis of the distance matrix for three ITC routes was used. The forecast of the estimated indicators is made by the method of dynamic analysis of successive series of indicators of rail freight transportation, characterizing each route, their changes over time. Results: based on the following indicators: throughput and carrying capacity of the ITC railway infrastructure; sustainable development index of the countries of the region; logistics index (customs and border clearance; quality of trade and transport infrastructure); “transportation costs” — the contingency effects were calculated, reflecting the maximum volumes of transported goods, taking into account the connectivity of infrastructure and modes of transport along all routes of the North – South ITC. Practical significance: scenario calculation of contingency effects along the ITC routes can be used in projects for he development of the transport and logistics infrastructure of the ITC, since it allows assessing the effects of growth in freight throughput.

Investigation of Transient Temperature Rising of Light-Harvesting Complex II by Nonradiative Heat Dissipation at the Protein Level.

Light-harvesting complex II (LHCII), the most abundant membrane protein in photosystem II, plays dual roles, i.e., efficient light harvesting and energy transfer to the reaction center under low light conditions and dissipating excess energy as heat to prevent photodamage under high irradiation conditions. The latter process is known as nonphotochemical quenching (NPQ). It has been established that both the pH gradient and temperature rise can trigger NPQ, while the transient heat release via nonradiative decay of the excess energy, as well as the accompanying transient temperature rising of LHCII at room temperature, have not been observed yet. Here we conducted femtosecond and nanosecond time-resolved visible pump and mid-infrared probe measurements on the LHCII trimer, respectively. We detected an excited-state heat dissipation-induced transient temperature rise in the LHCII trimer. The results show that the LHCII gets thermal equilibrium with D2O medium with a temperature rise of 7 °C under 480 nm excitation (mainly absorbed by Chlb and carotenoid) at a power of 0.4 mJ and a pulse duration of 10 ns, fairly consistent with the theoretical estimation of a temperature increase of 9.3 °C. Furthermore, we observed the conformational changes of LHCII in response to the raised temperature, i.e., from 310-helix/random coil to α-helix. Combining the femtosecond time-resolved visible pump and mid-infrared probe spectra, the light-induced temperature jump of LHCII is determined to take place around 60 ns.

Horizontal Detection Range Estimation of Deep-Sea Acoustic Shadow Area Based on Vertical Phased Emission Array

To scan the horizontal range of the deep-sea shadow zone with high accuracy and efficiency, enabling active target detection, a horizontal detection range estimation method based on phased sound focusing technology is presented. The model of the phased emission sound field is derived, along with the theoretical estimation formula for the horizontal detection range, by combining the half-power beamwidth of the beam curve at the phased-emitter end with the ray propagation law of deep-sea acoustics. The corresponding relationships among each discrete phased angle, the horizontal distance, and the detection range of the focused beam boundary are detailed. The estimation formula for the horizontal detection range is then improved to account for the sea surface reflection effect, and angle optimization is applied to the transmitted beam curve to counteract the boundary error accumulation effect of the focused sound beam as the sound ray propagates. To address the issue of reduced scanning efficiency at large phased angles, the grating lobe-focused sound beam generated by phased emission array parameters is used to achieve angle scanning within the close deep-sea sound shadow zone, increasing the phased angle scanning efficiency. Finally, the deep-sea phased emission active target detection experiments were carried out, and the echo signal generated by the phased focused sound beam and received by the vertical receiving array was recorded. Numerical simulation and echo signal processing show that the high-efficiency angle scanning of the entire deep-sea sound shadow zone is achieved by the proposed estimation method.

Коммуникативная теория права в системе постнеклассической юридической науки

The domestic communicative theory of law, developed by Doctor of Law, Professor Andrei Vasilyevich Polyakov, is an achievement of modern scientific thought not only in the field of theory, but also in the philosophy of law, since it allows combining in the process of scientific knowledge the features of the object of knowledge, subjective perception based on cultural, value and ideological guidelines and attitudes and a variety of scientific approaches. The significance of the communicative theory for the development of modern legal science determines the purpose of this study - to analyze the current view of modern society, law and scientific knowledge as self-developing and self-organizing systems under the prism of the communicative approach. For the purposes of this study, various general scientific methods of cognition were used. In particular, logical methods made it possible to analyze the historical types of scientific knowledge and legal understanding, and the systems approach determined the place of the communicative theory of law in the system of legal science. Scope of application of the results: the perception of law as a phenomenon with a complex legal structure, forming a self-developing system, and the definition of a single principle that reveals the essential multi-unity of law, allow us to formulate new approaches to modern scientific knowledge (post-non-classical science). Conclusions: a holistic view of law is formed within the framework of the communicative theory of law as a type of integral legal understanding through the integration and synthesis of jusnaturalism, sociological understanding of law and social phenomenology. The communicative approach allows us to consider law both as a state and as a social phenomenon, independent of the normative-state expression of will, and representing a system of legal communications. At the same time, the multi-unity of law and the reproduction of a holistic theoretical idea of legal reality is achieved through the use of a two-dimensional model of combining the ideal semantic essence of law and the real diversity of law (forms and types of law) as the “unity of the ideal and the real”.

Two Traditions in the Conceptualisation of Competition

This article adopts a history of economic thought approach in examining the conceptualisation of competition and its development and role in different theoretical systems. Taking the nonlinear view of knowledge, this article identifies two distinct and different theoretical systems—classical political economy and neoclassical economics (brought through the marginalist revolution in the late 19th century). This article argues that classical political economy had a notion of competition as a dynamic process irrespective of the market structure (number of participants in the market). For classical economists, competition was conceptualised as the perfect mobility of resources, establishing a tendency towards uniform prices or rates of return to commodities, assets and labour that are identical in all economically relevant respects. Competition was operationalised through the theoretical idea of natural prices; in fact, competition is the method of abstraction employed by classical economists to study basic economic processes. Meanwhile, in neoclassical economics, the concept of perfect competition depends on the number of participants in the market, with imperfections introduced only as deviations from the idealised benchmark.

Reflectionless filtering power divider with wide passband using LTCC technology

Abstract This paper presents a reflectionless filtering power divider (FPD) in low-temperature co-fired ceramic (LTCC) technology. The proposed FPD consists of a pair of parallel-coupled lines (PCLs), an absorptive bandstop filtering (ABSF) section and a Wilkinson power divider section, which are distributed in different LTCC layers. A controllable wide passband is realized by quarter-wavelength PCLs and reflectionless performance at the out-of-band is achieved by employing a lossy resistor loaded in the ABSF section. For demonstration, a prototype of the proposed FPD operating at 6.5 GHz with a 3 dB fractional bandwidth of 60% is designed and fabricated using LTCC. The measured results are in good agreement with the simulated ones, which validates the theoretical prediction and design idea.

Applied fault diagnosis with distributed monitoring systems: Bridging theory with practice

We address the feasibility of the pragmatic implementation of monitoring systems for real-time distributed fault diagnosis in complex processes. We delve into the integration of theoretical distributed estimation methods and practical distributed embedded systems. This study emphasizes the merger of distributed computing and signal processing to augment fault diagnosis in dynamic systems. We introduce a generic mathematical model for distributed fault diagnosis algorithms, laying the groundwork for a reference network computing architecture that details the essential components, organization, and operational characteristics necessary for distributed monitoring systems. Subsequently, we evaluate existing software and hardware solutions that facilitate the realization of these systems. The theoretical framework and system design are empirically validated through an experimental setup involving a liquid-level control system, demonstrating the efficacy and applicability of our approach.

RESTAURO ARQUITETÔNICO DA IGREJA DE SENHORA DE SANT’ANA EM RIO DE CONTAS – BA: TEORIA E PRÁTRICA

This article seeks to analyze the concepts of restoration theories in the context of the restoration of the Church of Senhora de Sant’Ana, in Rio de Contas, and investigate their adequacy to some of these classic theories. To achieve this objective, a methodological approach was carried out that included bibliographical research, focusing on the study of the main restoration theories, and an analysis in the field, observing the current conditions of the building and the interventions carried out. The results indicate that each theory presents particularities that need to be considered with the specificities of each case. In the case of the Church of Senhora de Sant’Ana, the practical application of theoretical ideas required adjustments that respected both the historical and cultural values of the building and the technical challenges of the contemporary context. Theories provided an essential foundation, but the restoration process also demonstrated the importance of a dynamic dialogue between theory, practice and social awareness about the preservation of historical heritage. It is concluded that, for a successful restoration, it is necessary to integrate the theoretical foundations with a detailed practical analysis and a collective commitment to the valorization of heritage. This balance allows interventions that preserve authenticity and reinforce the cultural role of the building in the memory and identity of the place

Shedding Light on the Mid‐Infrared Complex Refractive Index of Anodic Aluminum Oxide

AbstractIn the current scientific landscape, the understanding of optical properties in the mid‐infrared (mid‐IR) range (3–30 µm) is crucial in simulations and models to explore the potential of materials for various applications. However, due to the challenges associated with mid‐IR characterization, accurate refractive index (n) and extinction coefficient (κ) data are often lacking in the literature. This study addresses this gap by investigating the mid‐IR n and κ spectra of anodic aluminum oxide (AAO) nanostructures anodized under different conditions, using two distinct approaches: IR ellipsometry and a theoretical model based on multilayer reflection and effective medium. The results demonstrate a strong agreement: the anodizing conditions have a significant influence on the optical properties of the AAO nanostructures. These differences enable accurate simulations of the emissivity spectra of AAO nanostructures on Al foils, which align closely with experimental measurements. This theoretical approximation is versatile and extensible to a broad range of materials. Different materials are tested, namely, a sapphire, a polycarbonate film, and a polyethylene terephthalate (PET) film achieving a useful qualitative description. This study paves the way for a novel approach in the engineering of new micro and nano‐optical materials, facilitating their evaluation for suitability in mid‐IR applications.

ASYMPTOTIC PROPERTIES OF PARAMETRIC EIGENVALUE PROBLEMS IN THE HILBERT SPACE

The parametric eigenvalue problem in infinite-dimensional Hilbert space arising in the mechanics of loaded thin-walled structures is investigated. Asymptotic properties of solutions depending on loading parameters are established. The initial infinite-dimensional problem is approximated in a finitedimensional subspace. Theoretical error estimates of approximate solutions are obtained. Effective numerical methods for calculating the main resonance frequency and the corresponding resonance form of vibrations based on asymptotic formulas are proposed.