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Search results for: tddft%20calculations
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High performance filtering for big datasets from Airborne Laser Scanning with CUDA technology
PublicationThere are many studies on the problems of processing big datasets provided by Airborne Laser Scanning (ALS). The processing of point clouds is often executed in stages or on the fragments of the measurement set. Therefore, solutions that enable the processing of the entire cloud at the same time in a simple, fast, efficient way are the subject of many researches. In this paper, authors propose to use General-Purpose computation...
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Influence of Holes Manufacture Technology on Perforated Plate Aerodynamics
PublicationTranspiration flow is a very important and still open subject in many technical applications. Perforated walls are useful for the purpose of “flow control”, as well as for the cooling of walls and blades (effusive cooling) in gas turbines. We are still not able to include large numbers of holes in the numerical calculations and therefore we need physical models. Problems are related also to the quality of the holes in perforated...
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The Development of a Combined Method to Quickly Assess Ship Speed and Fuel Consumption at Different Powertrain Load and Sea Conditions
PublicationDecision support systems (DSS) recently have been increasingly in use during ships operation. They require realistic input data regarding different aspects of navigation. To address the optimal weather routing of a ship, which is one of the most promising field of DSS application, it is necessary to accurately predict an actually attainable speed of a ship and corresponding fuel consumption at given loading conditions and predicted...
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Flow Process Models for Pipeline Diagnosis
PublicationThis chapter examines the problem of modeling and parameterization of the transmission pipeline flow process. First, the base model for discrete time is presented, which is a reference for other developed models. Then, the diagonal approximation (AMDA) method is proposed, in which the tridiagonal sub-matrices of the recombination matrix are approximated by their diagonal counterparts, which allows for a simple determination of...
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The efficiency of turbomachinery in the zero-and three-dimensional approaches
PublicationEfficiency of turbomachinery is usually defined using an isentropic process. This approach provides a reliable reference point only when pressure and temperature measurements are available, e.g. at the casing inlet and outlet. In the case of a single stage internal efficiency determination the reference point is difficult. Computational fluid dynamics allows for an exact calculation of values of losses occurring in a turbine...
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Detection of Closing Crack in Beam Based on Responses Induced by Harmonic Excitation
PublicationThe non-linear contact model was chosen to simulate the closed crack in the cantilever beam. The study examines the shape and characteristics of the phase diagram of a cantilever beam with closed cracks. It investigates how various crack properties influence the geometry of the phase diagram and proposes a method for identifying cracks based on their features. The area of each closed curve in the phase diagram is determined using...
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Numerical analysis on axial capacity of steel built-up battened columns
PublicationThis paper deals with the numerical analysis aimed at study the bearing capacity of pinended steel built-up columns under axial compression. Finite element (FE) models were performed for the columns presented in the literature. The main problem discussed in the article is the shape and magnitude of geometric imperfections introduced into the numerical FE model, necessary to obtain the load capacity consistent with the experimental...
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Fluid–Structure Interaction methods for the progressive anatomical and artificial aortic valve stenosis
PublicationCardiovascular system diseases, as aortic valve stenosis, are the main cause of mortality and morbidity among patients. There is still a room for enhancement of the diagnostic and therapeutic procedures, which will lead to improvement of the treatment. One of the remedies are the computer tools to support the medical diagnoses and prostheses design. The development of a procedure for modeling the aortic valves: anatomical tricuspid...
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FEM and experimental investigations of concrete temperature field in the massive stemwall of the bridge abutment
PublicationThe paper deals with the prediction of early-age concrete temperature of cast-in-place stemwall of the bridge abutment. The considered object is an arch bridge located in Gda´nsk. In the case of massive structures, it is particularly important to not exceed the temperature difference between the core and the concrete surface. Too high temperature gradient generates an increase in thermal stresses, what could be the reason of exceeding...
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Enhancement of the Magnetoresistance in the Mobility‐Engineered Compensated Metal Pt 5 P 2
PublicationThe magnetoresistance (MR) in nonmagnetic materials continues to be a fertile research area in materials science. The search for giant, positive MR has been limited to a rather small window of materials such as high-mobility semimetals in single-crystalline form. Here, the observation of a very large positive MR in metallic Pt5P2 in polycrystalline form is reported. The observations reveal that improvement of the crystallinity...
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Size effect in concrete under splitting tension
PublicationThe size effect is a fundamental phenomenon in concrete materials. It denotes that both the nominal structural strength and material ductility always decrease with increasing element size under tension. In the paper splitting tensile tests on cylindrical concrete specimens with the different diameter were carried out. Two types of the loading strip (plywood board and steel cylinder) were used. The concrete strength and ductility...
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FE investigations of the effect of fluctuating local tensile strength on coupled energetic-statistical size effect in concrete beams
PublicationThe effect of fluctuating local tensile strength on a coupled energetic-statistical size effect in plain concrete beams under bending was numerically investigated. First, the influence of varying autocorrelation length of the random field describing a spatial variation of local tensile strength was studied. Next, the influence of the coefficient of variation of local tensile strength was analyzed. The numerical FE investigations...
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Modelling of shear zones during quasi-static granular silo flow using material point method (MPM)
PublicationThe paper focuses on confined silo flow of cohesionless sand. The problem considered is a quasi-static flow in a plane strain model silo with parallel walls simulated with the material point method (MPM). The simulation used a non-local hypoplastic constitutive model. Initially, the paper validated the implemented numerical approach with basic element tests and a plane strain compression test. The subsequent MPM calculations for...
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Measurements of the coefficients of current distribution between two generators operating in parallel in a ship power station
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing the coefficients...
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Change of reaction quotients for SOFC fueled by biogas mixture at 750 C
Open Research DataThe dataset contains the Change of reaction quotients for SOFC fueled by biogas mixture at 750 C (60:40 CH4:CO2). The outlet concentration of the gases from SOFC were measured using novel FTIR-based unit.
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Measurements of apparent power distribution in a ship power station with two generators working in parallel
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing an apparent...
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Design Equation for Stirring Fluid by a Stream Pump in a Circulating Tank
PublicationA circulating tank is a very useful theoretical scheme for many fluid-flow objects in several branches of engineering. The motion of the fluid in such objects can be induced in different ways. A stream pump provides an especially interesting possibility; however, the quantitative description of such devices shows some shortcomings. Such a device is analogous to a jet pump, thus has similar advantages (simplicity of construction,...
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Studying road restraint systems to develop new guidelines
PublicationThe paper will present a proposed approach to such work along with preliminary results of numerical studies for selected problems using road safety devices such as safety barriers on horizontal curves, the effect of kerbs on bridges or the location of obstacles within the barrier’s working width. The paper will discuss assumptions to a methodology of numerical models, calculations and automated processing of data to help with assessing...
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Reduction of road traffic noise by source measures — present and future strategies
PublicationThe current trend worldwide is less focused on reducing road traffic noise. This is in strong contrast to the severe impact of traffic noise to the general health and quality of life. A more holistic and combined strategy is needed. Current international rules and regulations regarding vehicles and tyres are not sufficient to reduce traffic noise levels in an effective way. Calculations show that these regulations will only yield...
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OPERATING CONDITIONS OF SLIDE BEARINGS OF MILLS USED IN KGHM POLSKA MIEDŹ S.A.
PublicationThe paper contains the results from a tec hnical analysis of the conditions of the operation of hydrodynamic bearings supporting the drums of ore processing mills at KGHM Polska Mied ź S.A. A theoretical analysis was performed on the grounds of onsite examination and measurem ents of principal dimensions of the bearings of interest. The computer simulation covered the characteristics of the oil film in the bearings...
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Experimental tests of lintel hybrid beams
PublicationThe results of experimental tests of lintel hybrid beams made of air concrete and prestressed concrete were presented in paper. Blocks of air concrete was a protective element for the construction one. The length of hybrid beams was 3.0 m, while total height 27 cm. It was assumed that hybrid beams will work in the simply-supported scheme (with a 10 cm support) loaded uniformly over the entire length. The object of the tests were...
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Mathematical Modeling of the Impact Range of Sewage Discharge on the Vistula Water Quality in the Region of Włocławek
PublicationThe paper presents results of analysis of the industrial sewage discharge influence at km 688 + 250 of the Vistula River on water quality. During the analysis, two-dimensional models of flow, impurities and temperature transport were used. Hydrological conditions of the analyzed section of the river, characteristic flows and bathymetry of the riverbed in the first instance were defined. Calculations of velocity distribution at...
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Oriented Gaussian beams for high-accuracy computation with accuracy control of X-ray propagation through a multi-lens system
PublicationA highly accurate method for calculating X-ray propagation is developed. Within this approach, the propagating wave is represented as a superposition of oriented Gaussian beams. The direction of wave propagation in each Gaussian beam agrees with the local direction of propagation of the X-ray wavefront. When calculating the propagation of X-ray waves through lenses, the thin lens approximation is applied. In this approximation,...
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Comparative Evaluation of Selected Biological Methods for the Removal of Hydrophilic and Hydrophobic Odorous VOCs from Air
PublicationDue to increasingly stringent legal regulations as well as increasing social awareness, the removal of odorous volatile organic compounds (VOCs) from air is gaining importance. This paper presents the strategy to compare selected biological methods intended for the removal of different air pollutants, especially of odorous character. Biofiltration, biotrickling filtration and bioscrubbing technologies are evaluated in terms of...
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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublicationThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
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Performance of the domestic micro ORC equipped with the shell-and-tube condenser with minichannels
PublicationIn this paper, the original compact shell-and-tube heat exchanger with circular minichannels of in-house design and manufacturing is presented as the condenser for the domestic micro heat and power plant investigations as well as other future technical applications. The heat exchanger is equipped with turbulizing baffles inside the shell. The shell itself is made of a tubular sleeve having an inner diameter of 0.067 m and the length...
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Experimental and theoretical studies on the photodegradation of 2-ethylhexyl 4-methoxycinnamate in the presence of reactive oxygen and chlorine species
Publication2-Ethylhexyl 4-methoxycinnamate (EHMC) is one of the most commonly used sunscreen ingredient. In this study we investigated photodegradation of EHMC in the presence of such common oxidizing and chlorinating systems as H2O2, H2O2/HCl, H2O2/UV, and H2O2/HCl/UV. Reaction products were detected by gas chromatography with a mass spectrometric detector (GC-MS). As a result of experimental studies chloro-substituted 4-methoxycinnamic...
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Design analysis of ORC micro-turbines making use of thermal energy of oceans
PublicationThe article presents the results of the analysis of energy conversion cycles making use of thermal energy of oceans. The objects of analysis were two cases of closed Organic Rankine Cycle (ORC) power plants, which were: the cycle in which the vapour of the working medium was produced by warm oceanic water in the circum-equatorial zone, and the so-called “arctic” cycle in which this vapour was produced by non-frozen water in the circumpolar...
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Stark effect of atomic helium singlet lines
PublicationWe present experimental and theoretical investigations of the He spectral series 2S1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) and 2P1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) in electric fields up to 1635 kV/cm. Apart from the allowed transitions with |ΔL|=1, the transitions with |ΔL|=0,2,3,…-without field strictly forbidden-were observed. Several He patterns become similar to hydrogen patterns, which means they are nearly symmetric and show in higher fields...
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Evaluation of Thermal Stresses in Asphalt Layers in Comparison with TSRST Test Results
PublicationThe paper presents the results of calculations and laboratory determination of thermal stresses at low temperatures. The modified Hills and Brien's method was used to calculate the thermal stresses in asphalt layers of pavements and the results were compared against the values obtained at a laboratory with the Thermal Stress Restrained Specimen Test (TSRST) method. The laboratory investigations were conducted using plain grade...
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Local Conformation and Cocrystallization Phenomena in Renewable Diaminoisoidide-Based Polyamides Studied by FT-IR, Solid State NMR, and WAXD
PublicationBiobased polyamides synthesized from diaminoisoidide (DAII), 1,4-diaminobutane, and sebacic acid are investigated by FT-IR, 13C{1H} magic-angle spinning/cross-polarization (CP/MAS) NMR spectroscopy, and WAXD. Their molecular conformation and mobility undergo distinct changes as a function of temperature and diaminoisoidide content in the compositions. The presence of randomly distributed diaminoisoidide (DAII) in the polyamides...
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seafloor characterisation combined approach using multibeam sonar echo signal processing and image analysis
PublicationThe authors propose the approach to seafloor characterisation which relies on the combined, concurrent use of two different techniques: (i) multibeam sonar image analysis and (ii) multibeam seabed echoes processing. The first technique is based on constructing the grey-level sonar images of the seabed extracted from the echoes received in the consecutive soundings. Then, the set of parameters describing the local region of sonar...
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π-Stacking attraction vs. electrostatic repulsion: competing supramolecular interactions in a tpphz-bridged Ru(ii)/Au(iii) complex
PublicationThe synthesis and characterization of a mixed metal ruthenium(II)/gold(III) complex bridged by tetrapyridophenazine (tpphz) are described. It is isostructural and isoelectronic to the well-known photocatalysts with palladium(II) or platinum(II). Concentration dependent 1H-NMR spectroscopy and XRD studies show that the electrostatic repulsion between the gold(III) moieties exceeds the attractive π-stacking interaction. Theoretical...
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On Accuracy Modeling of Gas Turbine Cycles by the In-house COM-GAS Code
PublicationIn this paper, a comparison of accuracy modeling of gas turbine cycles between the basic (classical) model and the in-house COM-GAS code has been presented. The basic model uses a semi-perfect gas and well known projecting assumption. On the other hand, the computational flow mechanics (CFM) basis on a real gas by using thermodynamic tables. The thermodynamic analysis of thermal cycles, simply gas cycle GT8C and gas turbine cycle...
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Magnetic-dipole-to-electric-quadrupole cross-susceptibilities for relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates
PublicationIn this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities (χ_{M1→E2}) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge Ze. Numerical values of this susceptibility for the hydrogen atom (Z = 1) and for hydrogenic ions with 2 \leqslant Z \leqslant 137 are computed from the general analytical formula, recently derived by us (Stefanska, 2016), valid...
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Analytical model with non-adiabatic effects for pressure drop and heat transfer during boiling and condensation flows in conventional channels and minichannels
PublicationIn the paper a method developed earlier by authors is applied to calculations of pressure drop and heat transfer coefficient for boiling flow and condensation flow with account of non- adiabatic effects for some recent data collected from literature. The first effect, the modification of interface shear stresses in annular flow pattern is considered through incorporation of the so called "blowing parameter". The mechanism of...
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"Creating a numerical model of noise conditions based on the analysis of traffic volume changes in cities with low and medium structure.
PublicationThe subject of this research study is to analyze noise conditions of the selected area in the city of Gdańsk using data related to traffic volume changes during a day. This is because daily distribution of noise levels is much more helpful for noise control and reduction than traditional maps with Lden levels indicated. Calculations are made with the use of a numerical model developed at the Gdansk Univ. of Technology and implemented...
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"Creating a numerical model of noise conditions based on the analysis of traffic volume changes in cities with low and medium structure.
PublicationThe subject of this research study is to analyze noise conditions of the selected area in the city of Gdańsk using data related to traffic volume changes during a day. This is because daily distribution of noise levels is much more helpful for noise control and reduction than traditional maps with Lden levels indicated. Calculations are made with the use of a numerical model developed at the Gdansk Univ. of Technology and implemented...
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Ionospheric scintillations computation using real-time GPS observations
PublicationThe following paper presents the results of quasi-real-time determination of the values of phase scintillations indices at the period of ionospheric disturbances that occurred as a consequence of the Sun flares observed on March 7 and 9, 2012. Double-frequency observations with 1-second measurement interval from the EPN (EUREF Permanent Network) network sites located at high latitudes were used for the analysis. To determine the phase...
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Impact of Galileo Observations on the Position and Ambiguities Estimation of GNSS Reference Stations
PublicationDevelopment of Galileo navigation system has caused that it is increasingly used in various areas. One of the most important of them is precise positioning of the reference networks. In this paper we present the impact of Galileo observations on the differential precise positioning as well as ambiguities resolution of selected GNSS stations. We tested five different solutions: GPS-only, Galileo-only, GPS/Galileo, GPS/GLONASS and...
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Towards an Understanding of the Stability Assessment of Floating Buildings
PublicationOne of the most important aspects of the design of floating facilities such as ships, floating offshore structures or floating houses is stability. Its impact on both general safety and operational aspects renders it a fundamental consideration already in preliminary design stages. Usually, the concept of sufficient stability of floating buildings is associated with the ability to keep an allowed heel angle and residual freeboard,...
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DMSO and TMAO—Differences in Interactions in Aqueous Solutions of the K-Peptide
PublicationInteractions between a solvent and their co-solute molecules in solutions of peptides are crucial for their stability and structure. The K-peptide is a synthetic fragment of a larger hen egg white lysozyme protein that is believed to be able to aggregate into amyloid structures. In this study, a complex experimental and theoretical approach is applied to study systems comprising the peptide, water, and two co-solutes: trimethylamide...
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Optical flow method for measuring deformation of soil specimen subjected to torsional shearing
PublicationIn this study optical flow method was used for soil small deformation measurement in laboratory tests. The main objective was to observe how the deformation distributes along the whole height of cylindrical soil specimen subjected to torsional shearing (TS test). The experiments were conducted on dry non-cohesive soil specimens under two values of isotropic pressure. Specimens were loaded with low-amplitude cyclic torque to analyze...
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Fatigue Performance of Double-Layered Asphalt Concrete Beams Reinforced with New Type of Geocomposites
PublicationThe reinforcement of asphalt layers with geosynthetics has been used for several decades, but proper evaluation of the influence of these materials on pavement fatigue life is still a challenging task. The presented study investigates a novel approach to the reinforcement of asphalt layers using a new type of geogrid composite, in which square or hexagonal polypropylene stiff monolithic paving grid with integral junctions is bonded...
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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublicationThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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Prediction of cast-in-place concrete strength of the extradosed bridge deck based on temperature monitoring and numerical simulations
PublicationThe work is devoted to the implementation of a monitoring system for high performance concrete embedded in the span of an extradosed bridge deck using a modified maturity method augmented by numerical simulations conducted by the authors’ FEM code. The paper presents all research stages of bridge construction and considers the conclusions drawn from the results of laboratory tests, field measurements, and numerical calculations....
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Shear band evolution phenomena in direct shear test modelled with DEM.
PublicationA direct shear test is widely used in the geotechnical engineering field. It is an easy and quick test to measure the shear properties of soil. This test often replaces more expensive and difficult tri-axial shear test. Despite that the direct shear test is known and used for a long time, it is still not well investigated at the grain scale. This paper deals with the micro behaviour of the cohesionless sand inside the direct shear...
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Comparison of safety levels required by adequate regulations for cargo ships of different types
PublicationDuring the currently ongoing development of methods for assessing the safety of ships, it is imperative that a compromise between the accuracy of the results and the accessibility of obtaining results is reached. This paper shows the calculations of a theoretical hull against damage stability regulations as included in SOLAS 2020, ICLL 66/88 as amended in 2003 and MARPOL 78. The rules included in the currently valid regulations require...
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublicationFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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Mathematical models of process quality on the example of the bakery industry
PublicationThis article presents a new approach to quantitative dimensionless assessment of the efficiency and competitiveness of production processes. New concepts of process quality and relative product quality have been introduced. Process quality was expressed in vector and scalar. The process quality vector ono was expressed by the product of reliability by the vector from the sum of three components taking into account the composition...