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Search results for: ADME/TOX CALCULATIONS
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Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule
PublicationThe total cross section for single electron-impact ionization and the integral elastic cross section for electron scattering from dimethylamine have been calculated using the binary-encounter-Bethe model and the independent atom method, respectively.
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Comparing N3-60 cascade exit angles obtained from tunnel measurements and numerical calculations
PublicationThe article compares the results of measurements performed in the aerodynamic tunnel at CUT and numerical simulation carried out for a plane cascade of N3-60 profiles. Comparing the measured and calculated results provides opportunities for assessing the range of systematic differences between simulation predictions and actual experimental results.
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data.
PublicationW pracy przedstawiono analizę konstrukcji łożyska wzdłużnego turbiny wodnej. Łożysko zostało skonstruowane około 50 lat temu, a jego konstrukcja przewiduje kompensację termicznych odkształceń klocków. W analizie uwzględniono odkształcenia łożyska i wymianę ciepła w filmie smarowym i klockach łożyskowych. Poza obecną konstrukcją łożyska przeprowadzono również studium wpływu podstawowych parametrów konstrukcyjnych: grubości klocka...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Buckling resistance of a metal column in a corrugated sheet silo - experiments and non-linear stability calculations
PublicationThe results of experimental and numerical tests of a single corrugated sheet silo column’s buckling resistance are presented in this study. The experiments were performed in a real silo with and without bulk solid (wheat). A very positive impact of the bulk solid on the column buckling resistance occurred. The experimental results were first compared to the buckling resistance calculated by Eurocode 3 formulae. The comparison revealed that...
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Comparative DEM calculations of fracture process in concrete considering real angular and artificial spherical aggregates
PublicationArtykuł omawia wyniki obliczeń numerycznych pękania dla betonu stosując metodę elementów dyskretnych (DEM). Beton był opisany jako materiał 4-fazowy i był poddany zginaniu. Zbadano wpływ kształtu kruszywa na proces pekania i na zalezność obciązenia od ugięcia. Wyniki dwuwymiarowe i trzywymiarowe porównano bezpośrednio z doświadczeniami. Wyniki pokazały duzy wpływ kształtu kruszywa na wyniki numeryczne.
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Rotationally inelastic collisions of electrons with H2 and N2 molecules: converged space-frame calculations at low energies.
PublicationW pracy zostały obliczone przekroje czynne na rotacyjne wzbudzenia cząsteczek H2 i N2 w wyniku zderzeń z niskoenergetycznymi elektronami. Układ silnie sprzężonych równań został rozwiązany w laboratoryjnym układzie odniesienia przy pomocy algorytmu MVPA.
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Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
PublicationW ostatnich latach zaproponowano szereg modeli typu implicit solvent, ktore bazują na bezpośrednim rozwiązaniu niejednorodnego równania Poissona w przestrzeni rzeczywistej. Modele te charakteryzują się elegancją, ponieważ wnęka, w której umieszczona jest molekuła substancji rozpuszczanej zdefiniowana jest bezpośrednio w funkcji gęstości elektronowej, a rozkład ładunku jest w sposób samouzgodniony polaryzowany dzięki reakcji dielektryka,...
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A Comparison of Model Calculations of Ice Thickness with the Observations on Small Water Bodies in Katowice Upland (Southern Poland)
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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Non-Destructive Testing of the Longest Span Soil-Steel Bridge in Europe—Field Measurements and FEM Calculations
PublicationThe article describes interdisciplinary and comprehensive non-destructive diagnostic tests of final bridge inspection and acceptance proposed for a soil-steel bridge made of corrugated sheets, being the European span length record holder (25.74 m). As an effect of an original concept a detailed and precise information about the structure short-term response was collected. Periodic diagnostics of bridge deformations was done one...
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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Calculations of fracture process zones on meso-scale in notched concrete beams subjected to three-point bending.
PublicationW artykule przedstawiono wyniki numeryczne MES modelowanie belek betonowych z nacięciem na poziomie skali mezo. Beton został opisany na poziomie skali mezo jako stochastyczny materiał 3-składnikowy złożony z kruszywa, zaczynu cementowego oraz stref kontaktu. Obliczenia wykonano przy wykorzystaniu modelu degradacji sztywności z nielokalnym osłabieniem. Zbadano wpływ stochastycznego rozkładu kruszywa, średnicy, kształtu oraz zagęszczenia...
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APPLICATION OF BINARY-ENCOUNTER-BETHE METHOD TO ELECTRON-IMPACT IONIZATION CROSS SECTION CALCULATIONS FOR BIOLOGICALLY RELEVANT MOLECULES
PublicationElectron-impact cross sections for platinum chemotherapeutic compounds, purine and pyrimidine molecules calculated using binary-encounterBethe model are presented as examples of possible applications of that method.
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Matrix effects and recovery calculations in analyses of pharmaceuticals based on the determination of β-blockers and β-agonists in environmental samples
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Aluminate Red Phosphor in Light-Emitting Diodes: Theoretical Calculations, Charge Varieties, and High-Pressure Luminescence Analysis
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Concrete beams under bending - calculations of size effects within stochastic elasto-plasticity with non-local softening
PublicationW artykule przedstawiono wyniki numerycznej analizy efektów skali (efektu deterministycznego i stochastycznego) w belkach betonowych nacięciem poddanych zginaniu z uwzględnieniem lokalizacji odkształceń. Obliczenia wykonano przy zastosowaniu metody elementów skończonych i sprężysto-plastycznego modelu z nielokalnym osłabieniem. Pokazano wpływ wielkości belek betonowych na nośność.
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3D calculations of aerodynamic forces causing self-excited vibrations of turbine rotor systems. Part II: Pressure forces
PublicationPrzedstawiono wyniki badań numerycznych sił generowanych w uszczelnieniu nadbandażowym stopnia turbinowego przeprowadzone metodą Fluent. Uwzględniono niecentryczne położenie osi wirnika względem osi korpusu. Rozpatrzono bandaże o różnej geometrii. Niektóre wyniki zweryfikowano doświadczalnie.
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Comparison of two approaches to potential of mean force calculations of hydrophobic association: particle insertion and weighted histogram analysis methods
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Vibrational inelastic electron-H2 scattering revisited: numerically converged coupled channels space frame calculations with model interaction
PublicationZderzeniowe wzbudzenie niższych oscylacyjnych poziomów molekuły H2 (^1Σ^+,g) przez elektrony o niskiej energii. Obliczenia wykonano przy użyciu empirycznego modelowego potencjału oraz przez rozwiązanie równania rozpraszania dwukanałowego w układzie współrzędnych, związanych z molekułą.
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Notched concrete beams under bending - calculations of size effects within stochastic elasto-plasticity with non-local softening
PublicationW artykule przedstawiono wyniki numerycznej analizy efektów skali (efektu deterministycznego i stochastycznego) w belkach betonowych nacięciem poddanych zginaniu z uwzględnieniem lokalizacji odkształceń. Obliczenia wykonano przy zastosowaniu metody elementów skończonych i sprężysto-plastycznego modelu z nielokalnym osłabieniem. Pokazano wpływ wielkości belek na nośność z uwzględnieniem stochastycznego rozkładu wytrzymałości na...
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FE calculations of a deterministic and statistical size effect in concrete under bending within stochastic elasto-plasticity and non-local softening
PublicationW artykule przedstawiony wyniki obliczeń MES deterministycznego i statystycznego efektu skali w belkach betonowych podczas zginania. Zastosowano model w ramach stochastycznej sprężysto-plastyczności i nielokalnego osłabienia. Belki były geometrycznie podobne. Wyniki porównano z modelem efektu skali Bazanta.
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Rengel Cane Sia Doctoral Candidate
PeopleI’m Rengel, born and raised in the Philippines. As an undergraduate I did kinetic modeling on Copper-catalyzed atom transfer radical addition (ATRA). Then I was inspired to do both theoretical and experimental studies, which led me to propose my master’s thesis on Synthesis, Computational, Electrochemical, and Photoconductivity Studies on Naphthalene and its derivatives. This led to a master’s degree in Chemistry in the Mindanao...
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Elastic cross-section calculations for electron collisions with XY4 (X=Si,Ge; Y=H, F, Cl, Br, I) molecules
PublicationObliczano elastyczne przekroje czynne dla tetraedrycznych związków krzemu i germanu. Otrzymane wyniki porównano z innymi dostępnymi wynikami obliczeń oraz z danymi doświadczalnymi; dla energii powyżej 100 eV uzyskano zadowalającą zgodność.
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3D calculations of aerodynamic forces causing self-excited vibrations of turbine rotor systems. Part I: Shroud seal flow inwestigations
PublicationOpisano numeryczną i doświadczalną metodę badania przepływu w uszczelnieniu nadbandażowym stopnia turbinowego. Badania numeryczne przeprowadzono programem Fluent, a badania doświadczalne wykonano na powietrznej turbinie modelowej. Uwzględniono niesymetryczny rozkład szczeliny nadbandażowej na skuteknie centrycznego położenia osi wirnika względem osi cylindra. Zamieszczono przykładowe wyniki.
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Probing the binding selected metal ions and biologically active substances to the antimicrobial peptide LL-37 using DSC, ITC measurements and calculations
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublicationWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
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Limonene: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, electron scattering, He(I) photoelectron spectroscopy and ab initio calculations
PublicationZbadano limonen metodami spektroskopii absorpcyjnej, elektronowej, fotojonizacyjnej. Wyniki porównano z obliczeniami ab initio. Otrzymano strukturę wibracyjną molekuły.
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Theoretical estimation of acid–base properties of Lewis and Brønsted centres at the V-W-O catalyst surface: water molecule as the probe in DFT calculations
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Capacity and pressure calculations in hip joint for periodic stochastic effects. Obliczanie ciśnienia i nośności w stawie biodrowym dla periodycznych stochastycznych efektów.
PublicationPraca przedstawia konkretne wyniki numeryczne wartości ciśnienia i sił nośnych dla hydrodynamicznego smarowania stawu biodrowego człowieka w okresowym ruchu nieustalonym z uwzględnieniem stochastycznie zmiennej wysokości szczeliny stawu przy założeniu, że współpracujące powierzchnie głowy kostnej i panewki są całkowiecie oddzielone od siebie warstwą synowialnej cieczy smarującej. Smarowanie powierzchni stawowych odbywa się tu na...
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A small-signal sound speed and parameter of non-linearity B/Ain a ternary mixture. Examples of calculations of mixture consisting of air, water and water vapor
PublicationZostało wyliczone zaburzenie entropii z dokładnością do członów nieliniowych rzędu drugiego. Jedyne założenie ograniczające, toże para wodna i powietrze są gazami doskonałymi. Ostatecznie,parametr nieliniowości i prędkość fali akustycznej przedstawione jako rodzinę krzywych, zależnych od trzech parametrów. Przedstawiono ilustrację tych zależności.
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Valence and ionic lowest-lying electronic states of small esters studied by high resolution vacuum ultraviolet photoabsorption, photoelectron spectroscopy and ab initio calculations
PublicationEsters are an important class of oxygenated volatile organic compounds used in food flavorings, perfumes and other cosmetic products. They are present in fruits and pheromones and are emitted to the atmosphere naturally. Esters are also formed in the atmosphere as a product of the oxidation of ethers. Some of them form poly-molecule chains and are used in plastics. Phosphoesters form DNA backbone, while nitroesters are known for...
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Preferential solvation in (amide+alcohol) binary mixtures. Part 2. The N-methylpyrrolidinone+methanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublicationBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez metanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Preferential solvation in (amide+alcohol) binary mixtures. Part 1. The N- methylpyrrolidinone+ethanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublicationBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez etanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Waldemar Kamiński prof. dr hab. inż.
People1978 - 1985 The Office for Geodesy and Rural Areas in Elbląg 1985 - 2017 University of Warmia and Mazury in Olsztyn 2017 - present Gdańsk University of Technology Science specialisation: non-standard geodetic calculations
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Docking simulations, Molecular properties and ADMET studies of novel Chromane6,7diol analogues as potential inhibitors of Mushroom tyrosinase
PublicationResearch on inhibition of tyrosinase enzyme has attained significant value, because tyrosinase inhibitors have potential applications in medicine, cosmetics (as whitening agents) and in agriculture (as bioinsecticides). Determination and elucidation of new tyrosinase inhibitors are not only beneficial for medical purposes, but their promising applications in improving food quality and nutritional...
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The role of glucuronidation in drug resistance
PublicationThe final therapeutic effect of a drug candidate, which is directed to a specific molecular target strongly depends on its absorption, distribution, metabolism and excretion (ADME). The disruption of at least one element of ADME may result in serious drug resistance. In this work we described the role of one element of this resistance: phase II metabolism with UDP-glucuronosyltransferases (UGTs). UGT function is the transformation...
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Strength of Materials II, Tutorial and Laboratory, DaPE, sem. 04, summer 21/22, (PG_00050281)
e-Learning CoursesThe aim of the course is to present the strength calculations of systems in a complex state load.
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Jan Suchorzewski dr inż.
PeopleJan Suchorzewski MSc, born 13.03.1990 in Gdańsk, graduated in civil engineering with specialization in engineering structures at Gdańsk University of Technology in 2014, at thye same time begun work at GUT as PhD student working in a project "Analysis of coupled deterministic-statistic size effect in quasi-brittle materials" performing experimental investigation of shear strength of RC-beams and numerical calculations of concrete...
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The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA
Open Research DataIn 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
PublicationThe 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
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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Ambiphilic phosphorous compounds 2
Open Research DataResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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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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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublicationFor 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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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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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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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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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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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublicationWe 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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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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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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Low-energy positron scattering from DNA nucleobases: the effects from permanent dipoles
PublicationAb 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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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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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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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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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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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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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 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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Ab-initio study of electrical and optical properties of allylamine
PublicationThe 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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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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Ab-initio study of electrical and optical properties of allylamine
PublicationThe 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
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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Analyzing the Geometry of the Turnouts and Their Adjustment Basing on the Tacheometer Measurements
PublicationThe 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...
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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...
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Proton transfer reactions for ionized water clusters
PublicationCalculations of formation energies of the ionized water clusters and energies of reactions between small (including less than eight water molecules) neutral and positively ionized water clusters are presented. Moreover, we discuss some reaction paths between neutral and positively charged dimers, trimers and tetramers and proton transfer reactions (PTR) between cyclic clusters and H3O+ ions which can appear in beam experiments...
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Quality Modeling in Grid and Volunteer-Computing Systems
PublicationA model of computational quality in large-scale computing systems was presented in the previous chapter of this book. This model describes three quality attributes: performance, reliability and energy efficiency. We assumed that all processes in the system are incessantly ready to perform calculations and that communication between the processes occurs immediately. These assumptions are not true for grid and volunteer computing...
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A semi-empirical model for flow boiling heat transfer with account of the reduced pressure effect
PublicationIn the present study the attention was focused on the influence of reduced pressure on the predictions of heat transfer during flow boiling at the extensive range of pressures. The results of calculations were to test the sensitivity of the in-house flow boiling model with respect to the selection of the appropriate two-phase flow multiplier, which is one of the distinctive elements of that model. For this purpose a few two-phase...
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NUMERICAL ANALYSIS OF SPECIES DIFFUSION AND METHANOL DECOMPOSITION IN THERMOCATALYTIC REACTOR BASED ON THE INTERMETALLIC PHASE OF Ni3Al FOR LOW REYNOLDS NUMBERS
PublicationNumerical modelling of hydrogen production by means of methanol decomposition in a thermocatalytic reactor using corrugated foil made of the Ni3Al intermetallic phase is shown in the paper. Experimental results of the flow analysis of mixtures containing helium and methanol in a thermocatalytic reactor with microchannels were used for the initial calibration of the CFD calculations (calculations based on the Computational Fluid...
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Some Aspects of Designing Nozzle Segments of Axial Microturbines,
PublicationIn the paper a multi-stage micro-turbine with partial admission of all the stages is described in detail and the results of the numerical calculations and experimental investigations are presented, followed by an appropriate discussion and conclusions.
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublicationPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...
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Impact of Temperature and Nanoparticle Concentration on Turbulent Forced Convective Heat Transfer of Nanofluids
PublicationTheoretical analysis of the influence of nanoparticles and temperature on the average Nusselt (Nu) number and the average heat transfer coefficient (HTC) during the turbulent flow of nanofluid in a horizontal, round tube was carried out. The Nu number is a function of the Reynolds (Re) number and the Prandtl (Pr) number, which in turn are functions of the thermophysical properties of the liquid and the flow conditions. On the other...
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Floating treatment wetland with Equisetum hyemale - performance in nutrients and potentially toxic elements removal
Open Research DataThis data set contains the results of a microcosm experiment with floating treatment wetlands (FTW) conducted under artificial conditions. The goal of this experiment was to determine the effect of stress factors (Pb, As, increased salinity) on the nutrient uptake capacity of Equisetum hyemale in FTW. The ability of E.hyemale to uptake Pb and As was...
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Prospects of Decreasing Power Losses in a Hydrostatic Thrust Bearing
PublicationIn numerous machines, axial load is carried by tilting pad thrust bearings known since the beginning of 20th century. These bearings are commonly bath lubricated, which is simple, does not require any additional pumps, and, due to this, such systems are highly reliable. In a contemporary technology, however, minimization of friction losses became an important goal of machinery improvement. Calculations based on elementary rules...