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Search results for: THEORETICAL MODEL
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Theoretical Study on Interactions of Bicyclic Vasopressin Analogues with Human Neurohypophyseal Hormone Receptors
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Advanced OCT techniques for biomedical applications - theoretical ideas versus technical restriction
PublicationW pracy przedstawiono dyskusję nad możliwościami pomiarowymi współczesnych systemów OCT o różnych konfiguracjach ( w tym o konfiguracji Mach-Zehndera i Michelsona) pracujących w dziedzinie czasu lub częstotliwości. Przedstawiono między innymi konfiguracje czułe na stan polaryzacji, na ruch w wykonaniu światłowodowym lub objętościowym.
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Precise x-ray energies of gadolinium determined by a combined experimental and theoretical approach
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The impact of global value chains on wages, employment, and productivity: a survey of theoretical approaches
PublicationThis study presents a systematic literature review to provide a collection of theories explaining the impact of global value chains (GVCs) on labour market outcomes. Due to the complex nature of GVCs and the interconnectedness of wages, employment, and productivity, many direct and indirect effects are at play. To ensure a transparent and systematic flow of the review process, I follow the PRISMA guide. Eventually, 36 records out...
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Electron Scattering from Methyl Formate (HCOOCH3): A Joint Theoretical and Experimental Study
PublicationElastic low-energy electron collisions with methyl formate have been studied theoretically at the level of various theories. The elastic integral cross section was calculated using Schwinger multichannel and R-matrix methods, in the static-exchange and static-exchange plus polarization levels of approximations for energies up to 15 eV. The absolute total cross section for electron scattering from methyl formate has been measured...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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A theoretical probe into the effects of material and operational variables on water purification with zeolite membranes
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Toward the preparation of the HAuF6 , HAu2 F11 , and HAu3 F16 superacids: Theoretical study
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Theoretical Study of Damage to DNA by 0.2−1.5 eV Electrons Attached to Cytosine
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Theoretical Organic Rankine Cycle efficiency depending on different thermodynamic work variables.
PublicationOne of promising technologies of utilizing low- temperature waste heat is through ORC (Organic Rankine Cycle) system implementation. A primary objective in designing in-stallations based on such systems is to maximize the installation's work efficiency. On the other hand, ecological factors are commonly considered a natural barrier in introducing new, often very expensive technologies. Ecological effect of a potential modernization...
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Hydration of Simple Carboxylic Acids from Infrared Spectra of HDOand Theoretical Calculations
PublicationBadanie hydratacji kwasów karboksylowych w rozcieńczonych roztworach wodnych ma duże znaczenie dla zrozumienia ich funkcji biologicznych. Metodą stosowaną w badaniach była spektroskopia oscylacyjna FTIR z zastosowaniem techniki rozcieńczenia izotopowego wody półciężkiej HDO w roztworze wody zwykłej. Do analizy danych widmowych wykorzystano ''metodę widm różnicowych''. Widma HDO zaburzonej przez kwasy: mrówkowy, octowy i propionowy...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublicationIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublicationIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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THE ESSENCE OF THE TRANSFORMATION OF SOCIO-ECONOMIC RELATIONS IN THE NATIONAL ECONOMY: THEORETICAL AND METHODOLOGICAL ASPECT
PublicationThe article is devoted to a thorough study of the theoretical and methodological foundations of the essence of the transformation of socio-economic relations of the national economy. Based on the study of scientific sources, a proper definition of the concept of "transformation of socio-economic relations" was formed. It is proposed to consider transformational processes from the point of view of their direct or indirect impact...
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Theoretical and experimental research of heat and mass transfer in adsorption process in dac systems
PublicationPrzedstawiono badania wymiany ciepła i masy w stałych adsorpcyjnych elementach wykonanych na bazie silikażelu. Zaprezentowano również informacje dotyczące osuszania w systemach klimatyzacyjnych. Na zkończenie pokazano wyniki numerycznej symulacji i skojarzonej wymiany ciepła i masy w chłodzonym osuszaczu.
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Model organizacji ruchu na sieci kolejowej z uwzględnieniem rekuperacji energii
PublicationNa wstępie przeanalizowano aktualny stan wiedzy z zakresu metod wykorzystywania energii z rekuperacji oraz istniejących modeli optymalizujących ich efektywność. Na tej podstawie za główny cel pracy wyznaczono opracowanie metody modyfikacji kolejowego rozkładu jazdy, która doprowadzi do zwiększenia efektywności wykorzystania energii pochodzącej z rekuperacji. W związku z powyższym postawiono tezę, że możliwe jest zwiększenie efektywności...
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Multi-Criteria Approach in Multifunctional Building Design Process
PublicationThe paper presents new approach in multifunctional building design process. Publication defines problems related to the design of complex multifunctional buildings. Currently, contemporary urban areas are characterized by very intensive use of space. Today, buildings are being built bigger and contain more diverse functions to meet the needs of a large number of users in one capacity. The trends show the need for recognition of...
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An improved method for flow boiling heat transfer with account of the reduced pressure effect
PublicationIn the paper are presented the results using the authors own model to predict heat transfer coefficient during flow boiling. The model has been tested against a large selection of experimental data to investigate the sensitivity of the in-house developed model. In the work are presented the results of calculations obtained using the semi-empirical model on selected experimental flow boiling data of the refrigerants: R134a, R1234yf,...
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Identification of Unstable Reference Points and Estimation of Displacements Using Squared Msplit Estimation
PublicationThe article presents a new version of the method for estimating parameters in a split functional model, which enables the determination of displacements of geodetic network points with constrained datum. The main aim of the study is to present theoretical foundations of Msplit CD estimation and its basic properties and possible applications. Particular attention was paid to the efficacy of the method in the context of geodetic...
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A model of damaged media used for describing the process of non-stationary creep and long-term strength of polycrystalline structural alloys
PublicationThe main laws of the processes of creep and long-term strength of polycrystalline structural alloys are considered. From the viewpoint of continuum damaged media (CDM), a mathematical model is developed that describes the processes of viscoplastic deformation and damage accumulation under creep. The problem of determining material parameters and scalar functions of the developed constitutive relations based on the results of specially...
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Hydrogen production from wood waste by mean of dark fermentation
PublicationThe utilization of wood wastes in clean and green chemistry method like by mean of dark fermentation, is a highly desired solution of waste management. In the article model for the estimation hydrogen potential of wood waste is given. The model has been used to calculate the potential theoretical hydrogen mass that can be produced from wood wastes in Pomerania and Silesia: pine, spruce, fir, beech and oak. In the introduction,...
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Photoresponsive Amide-Based Derivatives of Azobenzene-4,4′-Dicarboxylic Acid—Experimental and Theoretical Studies
PublicationAzobenzene derivatives are one of the most important molecular switches for biological and material science applications. Although these systems represent a well-known group of compounds, there remains a need to identify the factors influencing their photochemical properties in order to design azobenzene-based technologies in a rational way. In this contribution, we describe the synthesis and characterization of two novel amides...
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Solubility advantage of sulfanilamide and sulfacetamide in natural deep eutectic systems: experimental and theoretical investigations
PublicationObjective: The aim of this study was to explore the possibility of using natural deep eutectic solvents (NADES) as solvation media for enhancement of solubility of sulfonamides, as well as gaining some thermodynamic characteristics of the analyzed systems. Significance: Low solubility of many active pharmaceutical ingredients is a well-recognized difficulty in pharmaceutical industry, hence the need for different strategies addressing...
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The new version of contact-less method for localisation of catenary contact wire – theoretical assumption
PublicationThis article presents the theoretical basic of a new version of contact-less method for localising the catenary contact wires, using the advanced video techniques and image analysis. So far, contact line diagnostic systems exploited nowadays uses the contact measuring methods with special design current collector. This solutions make it impossible to measure the contact line geometry in a static way. The proposed measurement method...
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Force-induced structural changes in non-sulfated carrageenan based oligosaccharides – a theoretical study
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Theoretical and computational analysis of nonlinear fractional integro-differential equations via collocation method
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Intellectual brain drain and economic growth in developing countries: A theoretical solution of strategic compensation
PublicationBrain drain is a real problem for the developing countries like Pakistan. It not only impacts theworkforce, but its effect eventually translates to economic growth as well. The most severe form of braindrain is intellectual as top tier skilled employees’ move out of the country. This study explores the issue ofintellectual brain drain in Pakistan moreover analyzes its severity to the economic growth. Finally,...
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Theoretical calculation of pKas of phosphoric (V) acidin the polarisable continuum and cluster-continuum models
PublicationW pracy oceniono dokładność modelu polaryzowalnego kontinuum (PCM) i mieszanego modelu klaster-kontinuum do przewidywania wartości trzech kolejnych stałych dysocjacji kwasu fosforowego (V). Obliczenia PCM na poziomie MP2/6-31+G(d,p) odtwarzają wartość pierwszego pKa z rozsądną niepewnością, jednak wartości kolejnych pKa obarczone są bardzo dużym błędem, nawet po podniesieniu poziomu teorii do metody zespolonej G3B3. Dopiero obliczenia...
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Recent theoretical and practical applications of micellar liquid chromatography (MLC) in pharmaceutical and biomedical analysis
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Theoretical Investigation of the Coronavirus SARS-CoV-2 (COVID-19) Infection Mechanism and Selectivity
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Experimental and theoretical investigation into pressure field in a shroud clearance. Part I: Experimental research
PublicationPrzedstawiono wyniki badań eksperymentalnych rozkładu ciśnienia w uszczelnieniu nadbandażowym stopnia powietrznej turbiny modelowej. Badania przeprowadzono dla różnej częstości obrotowej wirnika i różnego obciążenia turbiny. Wyniki porównano z rezultatami obliczeń teoretycznych w II części artykułu.
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Some problems of self-excited vibrations of turbine rotors. Part I: The theoretical method
PublicationPrzedstawiono teoretyczną metodę określania uszczelnienia nadbandażowego lub dławicy zupełnej, które odgrywa największą rolę w generowaniu samowzbudnych drgań typu aerodynamicznego wirników turbinowych. Drgania harmoniczne układu wirnika turbiny opisane są macierzowym równaniem, a wymuszenia aerodynamiczne określane metodą współczynników wpływu.
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The Methodology for Determining the Theoretical Based on the Characteristics of Effective Absorbency Versus Pressure Drop in the Motor
PublicationThis article describes a method for determining the theoretical and actual working volume of a hydraulic motor. It has been shown that the actual working volume of the motor is the sum of the theoretical working volume and the additional volume that depends on the pressure drop in the working chambers of the motor. It was also shown that the volumetric losses in the hydraulic motor are not only a function of the pressure drop in...
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Theoretical conformational analysis of six arginine vasopressin analogs with the l -naphthylalanine in position 3
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Investigations of New Phenothiazine-Based Compounds for Dye-Sensitized Solar Cells with Theoretical Insight
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Water-lubricated bearings of ship propeller shafts - problems, experimental tests and theoretical investigations
PublicationW pracy przedstawiono problemy związane z projektowaniem, montażem i ekspolatcją smarowanych wodą łożysk okrętowych wałów głównych.Przedstawiono wyniki prowadzonych prac badawczych ekperymntalnych i obliczeń.
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Impedance of cation-coupled electron transfer reaction: Theoretical description of one pathway process
PublicationIt has been assumed that cation electron coupled charge transfer can be conducted in accordance with two mutually coupled reactions. Using a differential method an expression was introduced which describes the impedance of a cation electron coupled transfer reaction. Also, an electrical equivalent circuit has been defined. The total faradaic impedance is the sum of electron transfer impedance and cation transfer impedance. Issues...
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Theoretical and mathematical models of the torque of mechanical losses in a hydraulic rotational motor for hydrostatic drive
PublicationW pracy przedstawiono modele teoretyczne i matematyczne momentu strat mechanicznych występujących w silniku hydraulicznym obrotowym o stałej teoretycznej chłonności qMt silnika na obrót wału (o stałej teoretycznej objętości roboczej VMt silnika) i o zmiennej chłonności qMgv = bM qMt na obrót wału (o zmiennej geometrycznej objętości roboczej VMgv silnika). Modele mają służyć badaniom laboratoryjnym i symulacyjnym strat energetycznych...
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Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublicationWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
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Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN
PublicationRadiative association of silicon mononitride (SiN) in its two lowest molecular electronic states is studied through quantum and classical dynamics. Special attention is paid to the behavior of the cross section at high collision energies. A modified expression for the semiclassical cross section is presented which excludes transitions to continuum states. This gives improved agreement with quantum mechanical perturbation theory...
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublicationFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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Control of the bridge span vibration with high coefficient passive damper. Theoretical consideration and application
PublicationThe research was carried out due to the problem of vibration on the lively pedestrian drawbridge across the Motlawa River in the city of Gdansk. In the design stage, the main span of the footbridge showed unfavorable dynamic properties, which may create a comfort problem for pedestrians. The first vertical bending eigenfrequency was recognized as 1.64 Hz. The original design of the footbridge was equipped with a driving cylinder...
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule
PublicationAbsolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The...
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Theoretical treatment of charge-transfer processes induced by collision of C^q+ ions with uracil
PublicationWychwyt ładunku został opisany teoretycznie przy użyciu podstawowych metod chemii kwantowej, uzupełnionych półklasycznym opisem dynamiki zachodzącego procesu. Otrzymane przekroje czynne pokazują zróżnicowane zachowanie pod wpływem struktury elektronowej badanego jonu i mogą służyć do wyjaśniania prowadzonych badań doświadczalnych.
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New Approach to Arc Fitting for Railway Track Realignment
PublicationThis article presents a new method of arc fitting for railway track realignment. The theoretical foundations are presented, along with a detailed algorithm of the iterative computational process. This method is based on solving a set of linearized pseudo-observation equations. The formulas of the functional model of the fitting problem were derived, and a special form of objective function is proposed. An iterative method for optimization...
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Determination of energy-transfer distributions in ionizing ion-molecule collisions
PublicationThe main objective of this study is to determine the energy transfer occuring in ion-molecule collisions. In order to solve this problem, we followed two approaches; the first one by validating a purely experimental method and the second one by testing a new theoretical model M3C (Microcanonical Metropolis Monte Carlo).
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ARTIFICIAL MODEL IN THE ASSESSMENT OF THE ALGORITHM OF OBJECTS RECORDED BY LASER SCANNING SHAPE DETECTION (ALS/TLS)
PublicationBrief description of the study and used methods. Brief description of the study and used As part of the preparatory work aimed to create the application solution allowing for the automation of searching objects in data, obtained in the scanning process using ALS (Airborne Laser Scanning) or TLS (Terrestrial Laser Scanning), the authors prepared a artificial (synthetic, theoretical) model of space, used for the verification of operation...
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Does being socially good save firms from bankruptcy? A systematic literature review and bibliometric analysis
PublicationThe purpose of the review was to find out, does being responsible saves firms from bank-ruptcy? What is the relationship between corporate social responsibility and default risk? What meth-ods and measures are used in the literature to evaluate this relationship? And what is the theoretical underpinning of the studies? Moreover, to explore what are the gaps for future work, Web of Science and Scopus databases were utilised to obtain...
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Zastosowanie założeń koncepcji efektuacji w organizowaniu wydarzenia kulturalnego – studium przypadku
PublicationThe paper presents how the effectuation model, which stems from the business studies, can be applied as a tool for analysing the activities undertaken as part of culture organisation. The key element of this model involves the control-based approach to the future instead of making predictions about the future. The outline of the theoretical background is followed by the results of the qualitative research, where the answers were...
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Numerical and experimental investigation of rotational stiffness of zed-purlins connection with sandwich panels
PublicationA rotational resistant stiffness of the zed-purlins connection with sandwich panels is investigated. A simple finite element method model of the connection is proposed. The numerical analysis of the model performed by ABAQUS software, in physically linear and geometrically nonlinear ranges, leads to the rotational resistant stiffness sought. The numerical solution obtained is verified experimentally. Two variants of distribution...