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Search results for: ab initio calculations
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The influence of the distance of the pyrometer from the surface of the radiating object on the accuracy of measurements
Open Research DataDuring the COVID-19 epidemic, non-contact body temperature measurement has become very important. This dataset contain results of measurements of the four professional commercially available pyrometers. The CHY 314P, TM-F03B, TFA 31.1125 and Abatronic AB-8855 where tested in function of measuring distance from the surface of the radiating black body....
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Biological activity of conjugates of muramyl dipeptides with batracylin derivatives
PublicationZaprezentowano immunomodulacyjne właściwości nowych koniugatów batracyliny (BAT) z pochodnymi muramylodipeptydów wobec subpopulacji leukocytów krwi obwodowej hodowanych w obecności komórek linii nowotworowych. Leukocyty izolowane były z krwi obwodowej uzyskanej od zdrowych ochotników. Zbadane koniugaty MDP lub nor-MDP z batracyliną wykazały silniejsze własności hamujące proliferację komórek wybranych linii nowotworowych (K562,...
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Niebezpieczeństwo ukryte w żywności - aminy biogenne cz. I. Charakterystyka, występowanie i aspekty zdrowotne
PublicationAminy biogenne (AB) to związki biologicznie czynne, które są niezbędne do prawidłowego funkcjonowania organizmów żywych, toteż powszechnie występują we wszystkich roślinach, zwierzętach oraz mikroorganizmach. Z drugiej jednak strony, wskazuje się na ich działanie toksyczne (zwłaszcza, gdy są przyjmowane w dużych ilościach z pożywieniem) lub nawet rakotwórcze, gdyż są prekursorami N-nitrozozwiązków o właściwościach mutagennych i...
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Physical Chemistry_GTM_20_21_winter
e-Learning CoursesThe aim of the subject is to familarize the student with fundamental physico-chemical laws in chemical thermodynamics, phase equilibria and chemical equilibria together with ability of solving relevant text problems involving calculations, as well as teachnig him/her effective and safe carrying out simple experiments/measurements of physico-chemical quantities and proper presentation and interpretation of their results. LECTURES Chemical...
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Ambiphilic phosphorous compounds
Open Research DataResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Novel therapeutic compound acridine–retrotuftsin action on biological forms of melanoma and neuroblastoma
PublicationPURPOSE: As a continuation of our search for anticancer agents, we have synthesized a new acridine-retrotuftsin analog HClx9-[Arg(NO2)-Pro-Lys-Thr-OCH3]-1-nitroacridine (named ART) and have evaluated its activity against melanoma and neuroblastoma lines. Both tumors develop from cells (melanocytes, neurons) of neuroectodermal origin, and both are tumors with high heterogeneity and unsatisfactory susceptibility to chemotherapies....
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Ambiphilic phosphorous compounds 2
Open Research DataResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Non-Contact Temperature Measurements Dataset
PublicationThe dataset titled The influence of the distance of the pyrometer from the surface of the radiating object on the accuracy of measurements contains temperature measurements using a selection of four commercially available pyrometers (CHY 314P, TM-F03B, TFA 31.1125 and AB-8855) as a function of the measuring distance. The dataset allows a comparison of the accuracy and measuring precision of the devices, which are very important...
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Tomasz Deręgowski dr inż.
PeopleTomasz Deręgowski is Assistant Professor at the Department of Informatics in Management, Faculty of Management and Economics, Gdańsk University of Technology, Poland, and Head of Data Platform Engineering Department, working on Big Data, Machine Learning and Data Science solutions at Nordea Bank AB - the largest Scandinavian financial institution. He has more than 15 years of industrial experience, working as a programmer, team...
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Molecular geometry of phenylboronic acid
Open Research DataData presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Molecular geometry of hexachlorobenzene
Open Research DataPresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Equilibrium constants (Keq) of reforming reactions
Open Research DataThe equilibrium constants (K) of reforming reactions in SOFC were supplied with this dataset
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Synthesisand cytotoxic activity of conjugates of muramyl and normuramyl dipeptides with batracylin derivatives
PublicationOpisano syntezę analogów MDP oraz nor-MDP modyfikowanych w części peptydowej batracyliną i pochodnymi batracyliny. Opracowano udoskonaloną metodę syntezy batracyliny. Zaproponowana metoda pozwala na otrzymanie BAT w skali multi-gramowej. Zsyntetyzowane analogi nie wykazały aktywności cytotoksycznej w badaniach prowadzonych w NCI (Bethesda, USA). W testach in vitro przeprowadzonych w Akademii Medycznej w Gdańsku dwa analogi redukowały...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under biogas reforming conditions
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the biogas mixture reforming were supplied with this dataset
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List of initial and final geometries of hybrid organic-inborganic perovskites
Open Research DataList of initial and optimized geometries of hybrid organic-inorganic perovskites. Calculations were performed on DFT level of theory. Those results were reported in the Influence of Orientational Disorder on the Optical Absorption Properties of the Hybrid Metal‐Halide Perovskite CH3NH3PbI3 publication. Geometries, HOMO, LUMO, Band gap energies are concatenated...
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Waves in a short cable at low frequencies, or just hand-waving? What does physics say? (Invited paper)
PublicationWe address the question of low-frequency signals in a short cable, which are often considered as waves in engineering calculations. Such an assumption violates several laws of physics, but exact calculations can be carried out via linear network theory.
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system for CO2/H2/H2O methanation
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of 1:2 CO:H2 syngas mixtures were supplied with this dataset
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Modelling of the Heat Flux Density Distribution for Laser Beam Welding
PublicationGreat interest of the laser beam welding in industry is a new theoretical task, making planning the welding procedure specification and the quality control of welded joints easier. Estimating and calculating the dimensions of a weld pool and temperature distribution near weld mainly concern heat source modelling. In the presented work calculations of welding pool shape and thermal field for cylindrical-powered-normally model of...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Euilibrium composition of CH4-CO2-CO-H2-H2O system for CO2/H2/H2O methanation
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O without C under the methanation reaction of 1:2 CO:H2 syngas mixtures were supplied with this dataset
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Influence of windsurfing fin stiffness distribution on the lift-drag characteristics
PublicationThis article addresses the problem of determining the hydromechanical loads generated by flexible hydrofoils. The research was done on the example of the composite windsurfing fin for the RS:X monotype class. Despite the assumption of fins identity, everyday practice showed that variations of mechanical properties occur and strongly affect their performance. Therefore, we decided to study the differences between the windsurfing...
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Music signal equalization in a changing environment
PublicationThe paper presents the concept of an automatic system for music signal correction, considering room frequency response and music genre being played. The proposed algorithm, based on the room frequency response, compensates acoustic conditions surrounding the sound source. Additionally, the compensation process considers the signal content by recognizing music genre. As part of the described research, a series of subjective tests...
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A tetragonal polymorph of SrMn2P2 made under high pressure – theory and experiment in harmony
PublicationFollowing the predictions of total energy calculations, a tetragonal SrMn2P2 phase is proposed and successfully formed under high pressure. At ambient pressure, SrMn2P2 adopts the primitive trigonal La2O3 structure type (space group P[3 with combining macron]m1). However, the results of total energy calculations indicate that SrMn2P2 should be more stable in the tetragonal ThCr2Si2 structure type (space group I4/mmm) than in its...
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Prediction of flow boiling heat transfer coefficient for carbon dioxide in minichannels and conventional channels
PublicationIn the paper presented are the results of calculations using authors own model to predict heat transfer coefficient during flow boiling of carbon dioxide. The experimental data from various resea rches were collected. Calculations were conducted for a full range of quality variation and a wide range of mass velocity. The aim of the study was to test the sensitivity of the in-house model. The results show the importance of taking into...
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Influence of mesh density on 2D viscous flutter in a turbomachinery cascade
PublicationIn this study numerical simulations of 2D viscous flutter were performed and compared with available experimental results for various mesh densities and flow parameters. Calculations were carried out for the bending oscillations of an Eleventh Standard Configuration cascade. ANSYS CFX code was used for the SST, SA and k-ω turbulence model calculations.
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EXPERIMENTAL VERIFICATION OF THE METHOD OF FLOW BOILING AND FLOW CONDENSATION HEAT TRANSFER PREDICTION FOR SELECTED FLUIDS
PublicationIn the paper presented are the results of calculations using authors own model to predict heat transfer coefficient during flow boiling of different refrigerants. The experimental data from various research studies from literature were collected. Calculations were conducted for a full range of quality variation and a wide range of mass velocity. The aim of the study was to test the sensitivity of the in- house developed model....
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation with 10% water vapour introduced
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation with 30vol.% water vapour introduced
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Hydropower potential of the lower Vistula
PublicationThis paper presents an estimate analysis of the hydropower potential of the lower Vistula River from Warsaw to Gdańsk Bay. The calculations were made for a hydraulic model of the lower Vistula which takes into account potential development of barrages in a cascade system. Results obtained from the model simulations and from hydrological calculations were used to estimate the power of hydropower plants and the average annual energy...
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Experimental Study of the Influence of Noise Level on the Uncertainty Value in a Measurement System Containing an Analog-to-Digital Converter
Open Research DataFor newly developed measuring systems it is easy to estimate type B uncertainties based on the technical data of the measuring modules applied. However, it is difficult to estimate A type un-certainties due to the unknown type and level of interferences infiltrating into the measuring sys-tem. This is a particularly important problem for measurements...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation with 20vol.% water vapour introduced
Open Research DataThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Weakly convex domination subdivision number of a graph
PublicationA set X is weakly convex in G if for any two vertices a; b \in X there exists an ab–geodesic such that all of its vertices belong to X. A set X \subset V is a weakly convex dominating set if X is weakly convex and dominating. The weakly convex domination number \gamma_wcon(G) of a graph G equals the minimum cardinality of a weakly convex dominating set in G. The weakly convex domination subdivision number sd_wcon (G) is the minimum...
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Comparative modeling of shear localization in granular bodies with FEM and DEM
PublicationThe intention of the paper is to compare the calculations of shear zones in granular bodies using two different approaches: a continuum and a discrete one. In the first case, the FEM based on a micro-polar hypoplastic constitutive law was used. In the second case, the DEM was taken advantage of, where contact moments were taken into account to model grain roughness. The comparative calculations were performed for a passive case...
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HYDROGEN PRODUCTION PERFORMANCE IN THERMOCATALYTIC REACTOR BASED ON THE INTERMETALLIC PHASE OF NI3AL
PublicationThe main aim of the following paper is mathematical modelling for momentum, heat and mass transfer, which is accompanied by chemical surface reactions of the flow of the mixture helium and methanol. The thermocatalytic devices used for decomposition of hydrocarbons incorporate vertical microchannels coupling at the ends and heated to 500 oC at the walls. The results of the experiment were compared with CFD calculations to calibrate...
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Buckling of simplified models of silo with corrugated walls and vertical stiffeners
PublicationThe paper deals with buckling of cylindrical silos composed of corrugated sheets and vertical stiffeners (columns). Comprehensive finite element analyses were carried out for a perfect silo by means of a linear buckling approach. Corrugated walls were simulated as an equivalent orthotropic shell and vertical thin-walled columns as beam elements. Calculations for perfect silos with different numbers of columns made it possible to...
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The elasto-plastic numerical study of crack initiation in notched PMMA specimens under uniaxial loading conditions – Tension and torsion
PublicationThis paper presents the results of FEM numerical calculations aimed at describing the plastic strain and stress fields under critical loading conditions: tensile force or torsional moment. The calculations were carried out with reference to the results of experimental tensile and torsional tests of flat PMMA specimens weakened with V-notches of different root radii: 0.5, 2 and 10 mm. The procedure for conducting nonlinear numerical...
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Mathematical modeling of hydrogen production performance in thermocatalytic reactor based on the intermetallic phase of Ni3Al
PublicationThe main goal of the following work is to adjust mathematical modelling for mass transfer, to specific conditions resulting from presence of chemical surface reactions in the flow of the mixture consisting of helium and methanol. The thermocatalytic devices used for decomposition of organic compounds incorporate microchannels coupled at the ends and heated to 500 oC at the walls regions. The results of the experiment were compared...
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Load carrying capacity of the eccentric joint in the truss made of open cross-sections
PublicationThe influence of eccentricity at intersections of truss members on the load carrying capacity of the truss joint is presented in the paper. The research truss elements were designed as cold-formed open cross section. Analytical calculations, numerical analysis and experimental research were conducted to reveal how the eccentricity affects the effort of material in the joint area. The results of analysis and investigations are compared...
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Reliability assessment of truss towers using Monte Carlo Method, PEM and RSM
PublicationThe paper discusses the reliability assessment of simple random truss structures using three different probabilistic methodologies: the Monte Carlo method, the Point Estimate Method and the Response Surface Method. A benchmark truss structure example is analyzed. A set of numerical calculations of critical load is performed and the results are taken as the basis of advanced probabilistic calculations. Using the samples, numerical...
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Verification of the new viscoelastic method of thermal stress calculation in asphalt layers of pavements
PublicationThe new viscoelastic method of thermal stress calculations in asphalt layers has been developed and published recently by the author. This paper presents verification of this method. The verification is based on the comparison of the results of calculations with results of testing of thermal stresses in Thermal Stress Restrained Specimen Test. The calculations of thermal stresses according to the new method were based on rheological...
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COMPARISON OF INFINITE ELEMENT MODELS
PublicationThe main objective of this paper is to show the comparison of two models of infinite ab- sorbing layer with increasing damping in numerical investigations of elastic wave prop- agation in unbounded structures. This has been achieved by the Authors by a careful in- vestigation of two different engineering structures characterised by gradually increasing geometrical and mathematical description complexities. The analysis included...
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Comparison between measured and calculated underwater pressure of merchant ship
PublicationFrom 2012 The Polish Naval Academy take part in an international research project SIRAMIS, carried out in the framework of the European Defence Agency. The objective of this project is to improve the understanding of ship signature interaction with multi influence sensors in relevant and realistic scenario's. This paper describes selected results of the comparison results of sea trials and model calculations of the hydrodynamic...
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Logistical Aspects of Energy Conversion Efficiency in Marine Steam Power Plants in Off-Design Conditions
PublicationThe paper presents logistical aspects of energy conversion efficiency in off-design conditions. The main part of the article is based on results of thermodynamic calculation for large propulsion steam turbine under partial loads. Calculations are made on extended mathematical model of two proposed steam turbine thermodynamic cycles using Stodola’s cone law. The conclusion based on calculation re-sults contains importance of off-design...
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Reliability assessment of truss towers using Monte Carlo Method, PEM and RSM
PublicationThe paper discusses reliability assessment of simple random truss structures using three different probabilistic methodologies: the Monte Carlo Method (MCM), the Point Estimate Method (PEM) and the Response Surface Method (RSM). A benchmark truss structure and a simplified full–size engineering tower are both analyzed. A set of ultimate load numerical calculations is performed and the results are taken as the basis of advanced...
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Hydrodynamic Pressure Field of a Ship on Shallow Water
PublicationResults of calculations of the hydrodynamic pressure field around the ship were obtained by application of the boundary element method. Hydrodynamic field was calculated for a Polish Navy’s tugboat and transport ship using a program called SHiPP and compared with measurements of the field taken on river near Swinoujscie for two identical tugs H-4 and H-10. Next, a series of HPF calculations was carried out on planes situated at...
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The initial selection of parameters for dynamic brake for car engine test dynamometer
PublicationThe article presents an analysis of the car engine loads. The aim of the analysis was to determine the parameters of the brake / electric motor on an engine test bad. Analysis of loads on the driving tests concerned on chassis dynamo to simulate them on an engine dynamometer. To check the range of dynamometer shaft angular acceleration inertial mass of a car was reduced on the crankshaft axis. The calculations of maximum shaft...
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Comparison analysis of selected nuclear power plants supplied with helium from high-temperature gas-cooled reactor
PublicationThe article presents results of efficiency calculations for two 560 MW nuclear cycles with high-temperature gas-cooled reactor (HTGR). An assumption was made that systems of this type can be used in so-called marine nuclear power plants. The first analysed system is the nuclear steam power plant. For the steam cycle, the efficiency calculations were performed with the code DIAGAR, which is dedicated for analysing this type of systems....
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Determining the optimal filling of the surface with a linker with Universal Force Field and Reax Force Field
Open Research DataThe DataSet contains the atomic slabs of diamond surfaces with ATP molecules in water. The calculated data includes different sized surfaces from 90 Angstrom^2 to 691 Angstrom^2. Structures were relaxed using the Reax Force Field method with the Limited Memory Broyden–Fletcher–Goldfarb–Shanno algorithm. Structures were calculated with a convergence...
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Annihilation rates of low-energy positron scattering from simple diatomic molecules
PublicationWe discuss the calculations of Zeff coefficients for a series of diatomic molecules over the range of energies below the positronium formation. During the development of a general code for polyatomic, nonlinear molecules colliding with positrons, it was discovered that the earlier one, employed only for diatomic molecules, had an error. The error is corrected and the corrected results are presented here. We also discuss a way of...