Wyszukiwarka
Filtry
wszystkich: 313
-
Katalog
Wyniki wyszukiwania dla: OBLICZANIE AB INITIO
-
Enhanced photocatalytic properties of lanthanide-TiO2 nanotubes: An experimental and theoretical study
PublikacjaA series of Er-, Yb-, Ho-, Tb-, Gd-, Pr-TiO2 nanotubes (RE-NTs) was prepared via an electrochemical method. The as-prepared photocatalysts were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), UV–vis absorption, scanning electron microscopy (SEM) and luminescent spectroscopy. The experiments demonstrated that toluene in the gas phase was successfully degraded under visible light (LEDs λmax = 465...
-
Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublikacjaThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
-
Structure and properties of liquid Al–Cu alloys: Empirical potentials compared
PublikacjaWe report on the structure and mass transport properties of liquid Al–Cu alloys predicted by two recently-developed empirical many-body potentials: MEAM (Jelinek et al., 2012) and EAM-ADP (Apostol and Mishin, 2011), and by the well-known Gupta potential. Total and partial pair correlation functions, angular distribution functions, densities, coordination numbers and self-diffusion coefficients are compared with published experimental...
-
How acidic amino acid residues facilitate DNA target site selection
PublikacjaDespite the negative charge of the DNA backbone, acidic residues (Asp/Glu) commonly participate in the base readout, with a strong preference for cytosine. In fact, in the solved DNA/protein structures, cytosine is recognized almost exclusively by Asp/Glu through a direct hydrogen bond, while at the same time, adenine, regardless of its amino group, shows no propensity for Asp/Glu. Here, we analyzed the contribution of Asp/Glu...
-
Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene Nanoribbons
PublikacjaNanoribbons are crucial nanostructures due to their superior mechanical and electrical properties. This paper is devoted to hybrid studies of the elastic mechanical anisotropy of phosphorene nanoribbons whose edges connect the terminals of devices such as bridges. Fundamental mechanical properties, including Young’s modulus, Poisson’s ratio, and density, were estimated from first-principles calculations for 1-layer, 3-layer, and...
-
Superconductivity and appearance of negative magnetocaloric effect in Ba1–xKxBiO3 perovskites, doped by Y, La and Pr
PublikacjaRecently, substantial attention is given to the bismuth-based perovskites for variety of electronic applications. The perovskites are used for quantum dots displays (QLED), photovoltaic systems and superconducting (HTS) devices. In this paper comprehensive studies of Ba1–xKxBi1–yREyO3 bismuth perovskites (REBKBO, RE = Y , La or Pr) are reported. Apart from structural anomalous behavior at low temperatures, the electronic properties...
-
Linking optical and electronic properties to photoresponse of heterojunctions based on titania nanotubes and chromium, molybdenum, and tungsten oxides
PublikacjaThe development of photosensitization strategies for titanium dioxide is necessary for the enhancement of its optical and electronic properties towards its application potential in solar photoelectrochemistry. In this work, significant differences in the photosensitizing capability of the 6th group transition metal oxides applied on the surface of titania nanotubes are reported. For the first time, correlations between the experimentally...
-
The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublikacjaIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
-
Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublikacjaInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
-
Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublikacjaInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
-
Stable Field Electron Emission and Plasma Illumination from Boron and Nitrogen Co‐Doped Edge‐Rich Diamond‐Enhanced Carbon Nanowalls
PublikacjaSuperior field electron emission (FEE) characteristics are achieved in edge-rich diamond-enhanced carbon nanowalls (D-ECNWs) grown in a single-step chemical vapor deposition process co-doped with boron and nitrogen. The structure consists of sharp, highly conductive graphene edges supplied by a solid, diamond-rich bottom. The Raman and transmission electron microscopy studies reveal a hybrid nature of sp3-diamond and sp2-graphene...
-
Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublikacjaTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
-
Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublikacjaThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
-
Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications
PublikacjaOver the past few years, metal halide perovskite solar cells have made significant advances. Currently, the single-junction perovskite solar cells reach a conversion efficiency of 25.7%. Perovskite solar cells with a wide band gap can also be used as top absorber layers in multi-junction tandem solar cells. We examined the dynamical and thermal stability, electronic structure, and optical features of In2PtX 6 (X = Cl, Br, and I)...
-
Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
-
Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublikacjaInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
-
Charge Distribution and Hyperfine Interactions in GdBa2Cu3O7 from First Principles
PublikacjaW rozdziale przedstawiono wyniki obliczeń "z zasad pierwszych" (''ab initio'') struktury elektronowej, rozkładu ładunku i struktury nadsubtelnej, w szczególności gradientu pola elektrycznego (EFG) i składnika kontaktowego pola nadsubtelnego (HFF), nadprzewodnika wysokotemperaturowego o wzorze GdBa2Cu3O7 (Gd123). Do obliczeń wykorzystano metodę FP-LAPW (full-potential linearized augmented plane wave). Efekty związane z oddziaływaniami...
-
Electron attachment to representative cations composing ionic liquids
PublikacjaUsing ab initio electronic structure methods with flexible atomic orbital basis sets, we investigated the electronic structure and stability of reduction products of selected representative cations (C+) constituting ionic liquids. We found that an electron attachment to such cations leads to the neutral radicals, whereas a subsequent attachment of another (i.e., excess) electron leads to adiabatically stable anions only in two...
-
Quantum-classical calculations of the nanomechanical properties of metals
PublikacjaTradycyjnie symulacje komputerowe układów w skali atomowej prowadzone są przy użyciu klasycznej metody dynamiki molekularnej (MD) bądź kwantowych metod ab initio. Główną wadą ujęcia klasycznego jest jego empiryczna natura, a co za tym idzie - niewielka przenośność, jego prostota natomiast pozwala na przeprowadzanie symulacji układów zawierających miliony atomów. W wyniku zastosowania metod kwantowych otrzymuje się bardziej wiarygodne...
-
Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms
Dane BadawczeThe dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...
-
Conformational analysis of N-isopropylbenzohydroxamic acids:Crystal structure, DFT and NMR studies
PublikacjaCelem pracy było znalezienie różnic strukturalnych dwóch wybranych kwasów N-izopropylobenzhydroksamowych, które rzutują na ich zaobserwowaną wcześniej zróżnicowaną reaktywność wobec odczynników elektrofilowych i porównanie ich budowy z budową znanych kwasów N-metylobenzhydroksamowych. Na podstawie analizy rentgenostrukturalnej monokryształu, obliczeń kwantowo-mechanicznych metodami ab initio oraz DFT w fazie gazowej oraz wyników...
-
An Investigation of Polyamides Based on Isoidide-2,5-dimethyleneamine as a Green Rigid Building Block with Enhanced Reactivity
PublikacjaNovel, semicrystalline polyamides and copolyamides were synthesized from a new carbohydrate-based diamine, namely isoidide-2,5-dimethyleneamine (IIDMA). In combination with 1,6-hexamethylene diamine (1,6-HDA) as well as the biobased sebacic acid (SA) or brassylic acid (BrA), the desired copolyamides were obtained via melt polymerization of the nylon salts followed by a solid-state polycondensation (SSPC) process. Depending on the...
-
Deep learning for ultra-fast and high precision screening of energy materials
PublikacjaSemiconductor materials for energy storage are the core and foundation of modern information society and play important roles in photovoltaic system, integrated circuit, spacecraft technology, lighting applications, and other fields. Unfortunately, due to the long experiment period and high calculation cost, the high-precision band gap (the basic characteristic parameter) of semiconductor is difficult to obtain, which hinders the...
-
Molecular level interpretation of excess infrared spectroscopy
PublikacjaInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
-
Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublikacjaThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
-
Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublikacjaPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
-
Budownictwo przemysłowe : Obliczanie i konstrukcja silosów / J. Tejchman.
PublikacjaSkrypt zawiera podstawowe informacje na temat silosów z przedmiotu Budownictwo przemysłowe. Tytuły rozdziałów są następujące: obliczenia teoretyczne naporu materiałów sypkich, obliczanie naporu materiałów sypkich według normy niemieckiej, obliczanie naporu materiałów sypkich według Eurokodu, pomiar właściwości materiałów sypkich, obliczenia statyczne silosów, obliczenia silosów żelbetowych metodą elementów skończonych, mechanizmy...
-
Rare earth ions doped K 2 Ta 2 O 6 photocatalysts with enhanced UV–vis light activity
PublikacjaNew rare earth-doped K2Ta2O6 photocatalysts were successfully synthesized by hydrothermal method. The effect of dopant type (Y,Yb,Ho,Pr,Er) and amount of rare earth precursor (2,4,8 and 10 mol%) on the physicochemical and photocatalytic properties of RE-K2Ta2O6 have been investigated. All as-prepared materials were characterized by UV–vis diffuse reflectance spectroscopy, Brunauer-Emmett-Teller specific surface area measurement,...
-
Probing the Magnetic Anisotropy of Co(II) Complexes Featuring Redox-Active Ligands
PublikacjaCoordination complexes that possess large magnetic anisotropy (otherwise known as zero-field splitting, ZFS) have possible applications in the field of magnetic materials, including single molecule magnets (SMMs). Previous studies have explored the role of coordination number and geometry in controlling the magnetic anisotropy and SMM behavior of high-spin (S = 3/2) Co(II) complexes. Building upon these efforts, the present work...
-
Notacja UML w praktyce 2022/2023 - ed AB-5
Kursy OnlineMateriały do przedmiotu: "UML w praktyce" na studiach AB edycja 5
-
Notacja UML w praktyce 2023/2024 - ed AB-6
Kursy OnlineMateriały do przedmiotu: "UML w praktyce" na studiach AB edycja 6
-
OBLICZANIE MODUŁU LICZBY ZESPOLONEJ W FPGA Z UŻYCIEM ALGORYTMU CORDIC
PublikacjaW pracy przedstawiono obliczanie modułu liczb zespolonych z użyciem zmodyfikowanejwersji algorytmu CORDIC przy zastosowaniu pięciu stopni iteracyjnych. Zaprezentowanozależność wielkości błędu od liczby stopni algorytmu CORDIC dla arytmetykizmiennoprzecinkowej jak również zbadano wpływ użycia arytmetyki całkowitej.Zaproponowana modyfikacja algorytmu CORDIC dla arytmetyki całkowitej polega nawprowadzeniu korekcji po zakończeniu podstawowych...
-
Obliczanie fundamentów płytowo-palowych.
PublikacjaPrzedstawiono inżynierską metodę obliczania fundamentów płytowo-palowych. Wyniki obliczeń osiadań porównano z rzeczywistymi pomiarami osiadań dla dwóch dużych zbiorników posadowionych na fundamentach płytowo-palowych.
-
Thymoma, type AB - Male, 48 - Tissue image [10010729534325191]
Dane BadawczeThis is the histopathological image of THYMUS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
-
Thymoma, type AB - Male, 48 - Tissue image [10010729534327741]
Dane BadawczeThis is the histopathological image of THYMUS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
-
Thymoma, type AB - Male, 48 - Tissue image [10010729534328321]
Dane BadawczeThis is the histopathological image of THYMUS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
-
Ab initiocharacterization of magneticCuFeS2
Publikacja -
Thymoma, type AB - Male, 48 - Tissue image [10010729534322371]
Dane BadawczeThis is the histopathological image of THYMUS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
-
Thymoma, type AB - Male, 48 - Tissue image [10010729534327971]
Dane BadawczeThis is the histopathological image of THYMUS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
-
Thymoma, type AB - Male, 48 - Tissue image [10010729534328611]
Dane BadawczeThis is the histopathological image of THYMUS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
-
Thymoma, type AB - Male, 48 - Tissue image [1001072953432641]
Dane BadawczeThis is the histopathological image of THYMUS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
-
Thymoma, type AB - Male, 48 - Tissue image [10010729534323541]
Dane BadawczeThis is the histopathological image of THYMUS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
-
Thymoma, type AB - Male, 48 - Tissue image [10010729534322081]
Dane BadawczeThis is the histopathological image of THYMUS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
-
Obliczanie prawdopodobieństwa spójności grafów losowych
PublikacjaZaproponowano metodę wykorzystania systemu Comcute do przeliczania prawdopodobieństwa grafów losowych. Obliczenia te mają zbyt dużą złożoność, aby dla dużych grafów przeprowadzać je na pojedynczym komputerze.
-
Obliczanie fundamentów płytowych na sprężystym podłożu
PublikacjaPrzedstawiono metodę wyznaczania momentów zginających dla żelbetowych fundamentów płytowych o dowolnym kształcie, posadowionych na niejednorodnym podłożu gruntowym. Obliczenia wykonano metodą elementów skończonych, modelując podłoże gruntowe jako ośrodek sprężysty. Podano sposób wyznaczania stałych sprężystych gruntu.
-
Obliczanie równoważnego współczynnika filtracji w gruntach niejednorodnych
PublikacjaNaturalne ośrodki porowate (grunty i skały) często charakteryzują się znacznym zróżnicowaniem współczynnika filtracji. W celu uproszczenia numerycznych symulacji przepływu ośrodek niejednorodny można zastąpić równoważnym ośrodkiem jednorodnym o uśrednionym współczynniku filtracji. W artykule przedstawiono szereg metod uśredniania współczynnika filtracji dla różnych typów ośrodka porowatego.
-
Obliczanie robót ziemnych przy modernizacji linii kolejowych
PublikacjaW artykule omówiono kolejny etap prac nad programem MUGO dotyczący obliczeń robót ziemnych. Program jest związany z modernizacją układów geometrycznych toru kolejowego. W pracy pokazano metodykę obliczania pól powierzchni nasypów na linii jednotorowej.
-
Obliczanie składowej OEE przy wielu operacjach technologicznych
Publikacja-
-
Obliczanie niepewności pomiarów z wykorzystaniem interaktywnej bazy danych.
PublikacjaW przypadku analizy dokładności opartej o teorię niepewności można zredukować czas związany z procesami obliczeń i generacji raportów czy świadectw wzorcowania, a także uchronić się przed skutkami ewentualnych błędów w obliczeniach stosując odpowiedni program komputerowy. W referacie przedstawiono zagadnienie obliczeń niepewności oraz przykładowe rozwiązanie problemu obliczeń niepewności przy wzorcowaniu oparte o interaktywną bazę...
-
Obliczanie statyczne palowych konstrukcji portowych obciążonych siłami poziomymi
PublikacjaAnalizy obliczeniowe przykładowych palowych konstrukcji portowych. Wyniki obliczeń statycznych dalby odbojowej i dalby cumowniczej terminalu w Porcie Północnym w Gdańsku. Podano wskazówki i zalecenia dotyczące przyjmowania założeń i sposobu obliczania palowych konstrukcji portowych obciążonych siłami poziomymi.