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Wyniki wyszukiwania dla: ADME/TOX CALCULATIONS
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Strength of Materials I,Lectures,DAPE,fall 24-25(PG_00055150)
Kursy OnlineThe aim of the subject is to present the fundamentals of strength of materials and methods used to conduct strength of materials calculations
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Jan Suchorzewski dr inż.
Osobymgr inż. Jan Suchorzewski, urodzony 13.03.1990 w Gdańsku, ukończył studia na kierunku Budownictwo w specjalności Konstrukcje Budowlana i Inżynierskie na Politechnice Gdańskiej w 2014 roku, jednocześnie rozpoczął pracę na PG w charakterze doktoranta przy realizacji grantu NCN "Analiza sprzężonego deterministyczno-statystycznego efektu skali w materiałach kruchych" podejmując wykonanie badań wytrzymałości na ścinanie belek żelbetowych...
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The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA
Dane BadawczeIn this dataset, the ab initio calculations of the electronic structure and the magnetic properties are discussed in the context of the experimental data for the Ho–EDTA complex. In the calculations different models of the cluster have been applied to examine the influence of various parts of the environment of the Ho(III)-EDTA complex on its properties....
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
PublikacjaThe recent global pandemic caused by COVID-19 has triggered an intense effort worldwide towards the development of an effective cure for this disease. In our effort we have explored the 2-alkynyl substituted 3-chloropyrazine framework as a potential template for the design of molecules for this purpose. Our strategy was supported by the in silico studies of representative compounds to assess their binding affinities via docking...
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Physical Chemistry_GTM_20_21_winter
Kursy OnlineThe 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
Dane BadawczeResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Ambiphilic phosphorous compounds 2
Dane BadawczeResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublikacjaFor the first time the template containing structural features of more than one NSAIDs and the 1,2,3-triazole ring was explored for the identification of potential cytotoxic agents. These new and complex molecules were predicted to be effective inhibitors of PDE4B by molecular modelling studies in silico. The multi-step synthesis of these compounds were carried out starting from the well-known drug nimesulide and involved the use...
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Molecular geometry of phenylboronic acid
Dane BadawczeData 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
Dane BadawczePresented 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
Dane BadawczeThe equilibrium constants (K) of reforming reactions in SOFC were supplied with this dataset
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List of initial and final geometries of hybrid organic-inborganic perovskites
Dane BadawczeList 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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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under biogas reforming conditions
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the biogas mixture reforming were supplied with this dataset
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Waves in a short cable at low frequencies, or just hand-waving? What does physics say? (Invited paper)
PublikacjaWe 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
Dane BadawczeThe 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
PublikacjaGreat 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
Dane BadawczeThe 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
Dane BadawczeThe 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
PublikacjaThis 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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Prediction of flow boiling heat transfer coefficient for carbon dioxide in minichannels and conventional channels
PublikacjaIn 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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A tetragonal polymorph of SrMn2P2 made under high pressure – theory and experiment in harmony
PublikacjaFollowing 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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Influence of mesh density on 2D viscous flutter in a turbomachinery cascade
PublikacjaIn 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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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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Rengel Cane Sia Doctoral Candidate
OsobyI'm Rengel, born and raised in the Philippines. I joined the Gdansk University of Technology in October 2019 as a Maria Skłodowska-Curie early-stage researcher. Calculating the Photophysics of molecular logic sensors for the early detection of atherosclerosis - a precursor to the world's leading causes of death. I'm a professional bass player. I play music to relieve stress and express creativity. I also like reading fantasy...
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EXPERIMENTAL VERIFICATION OF THE METHOD OF FLOW BOILING AND FLOW CONDENSATION HEAT TRANSFER PREDICTION FOR SELECTED FLUIDS
PublikacjaIn 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
Dane BadawczeThe 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
Dane BadawczeThe 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
PublikacjaThis 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
Dane BadawczeFor 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
Dane BadawczeThe 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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Comparative modeling of shear localization in granular bodies with FEM and DEM
PublikacjaThe 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
PublikacjaThe 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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Low-energy positron scattering from DNA nucleobases: the effects from permanent dipoles
PublikacjaAb initio quantum calculations for low-energy positron scattering from gas-phase isolated molecular nucleobases which are part of the DNA structure are presented and discussed over the range of 1 eV to 25 eV. The calculations report the integral cross sections (ICSs) and the momentum-transfer cross sections (MTCSs) for Adenine, Guanine, Thymine and Cytosine. The calculations show very clearly the important role of the dominant...
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Buckling of simplified models of silo with corrugated walls and vertical stiffeners
PublikacjaThe 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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Mathematical modeling of hydrogen production performance in thermocatalytic reactor based on the intermetallic phase of Ni3Al
PublikacjaThe 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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The elasto-plastic numerical study of crack initiation in notched PMMA specimens under uniaxial loading conditions – Tension and torsion
PublikacjaThis 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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The ONETEP linear-scaling density functional theory program
PublikacjaWe 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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Reliability assessment of truss towers using Monte Carlo Method, PEM and RSM
PublikacjaThe 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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Load carrying capacity of the eccentric joint in the truss made of open cross-sections
PublikacjaThe 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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Verification of the new viscoelastic method of thermal stress calculation in asphalt layers of pavements
PublikacjaThe 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 between measured and calculated underwater pressure of merchant ship
PublikacjaFrom 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
PublikacjaThe 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
PublikacjaThe 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
PublikacjaResults 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
PublikacjaThe 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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Ab-initio study of electrical and optical properties of allylamine
PublikacjaThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between...
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Ab-initio study of electrical and optical properties of allylamine
PublikacjaThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule...
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Comparison analysis of selected nuclear power plants supplied with helium from high-temperature gas-cooled reactor
PublikacjaThe 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
Dane BadawczeThe 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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Analyzing the Geometry of the Turnouts and Their Adjustment Basing on the Tacheometer Measurements
PublikacjaThe article presents the results of tacheometric measurements of a station throat, as well as the method of data preparation and analysis. The calculations covered the verification of the geometry and the location of railway turnouts and crossings. The analyses were performed for the selected parameters of the turnout geometry, including their lengths and track gauge in main sections. In addition, the data were analyzed to confirm...