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Wyniki wyszukiwania dla: FIRST-PRINCIPLES CALCULATIONS
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The first study on the usefulness of recombinant tetravalent chimeric proteins containing fragments of SAG2, GRA1, ROP1 and AMA1 antigens in the detection of specific anti-Toxoplasma gondii antibodies in mouse and human sera
PublikacjaThis study presents an evaluation of four tetravalent recombinant chimeric proteins containing fragments of the Toxoplasma gondii antigens, SAG2, GRA1, ROP1 and AMA1, as potential replacements of a the soluble, whole-cell tachyzoite lysate (TLA) used in serological assays. Recombinant chimeric proteins (SAG2-GRA1-ROP1-AMA1N, AMA1N-SAG2-GRA1-ROP1, AMA1C-SAG2-GRA1-ROP1, and AMA1-SAG2-GRA1-ROP1) obtained by genetic engineering were...
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Nowoczesne techniki przygotowania próbki do oznaczania analitów organicznych z zastosowaniem chromatografii gazowej. Część I. Podstawy teoretyczne ekstrakcji. Modern techniques of preparation of samples for determining organic analytes by gas chromatography. Part I. Theoretical principles of extraction.
PublikacjaPrzedstawiono podstawy teoretyczne technik izolacji i wzbogacania analitów organicznych z próbek gazowych oraz ciekłych. Już pobieżna analiza literatury dotyczącej omawianych zagadnień, pokazuje jak różnorodne i bogate spektrum technik jest stosowane na etapie przygotowania próbki. Z drugiej strony, z punktu widzenia podstaw fizykochemicznych, większość technik opiera się na dwóch zjawiskach: adsorpcji analitów na medium zatrzymującym...
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13th International Conference on Conservative Management of Spinal Deformities and First Joint Meeting of the International Research Society on Spinal Deformities and the Society on Scoliosis Orthopaedic and Rehabilitation Treatment – SOSORT-IRSSD 2016 meeting
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Verbal Thinking in the Design Process: Internal and External Communication of Architectural Creation
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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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Synthesis of 11,12-dihydro benzo[c]phenanthridines via a Pd-catalyzed unusual construction of isocoumarin ring/FeCl3-mediated intramolecular arene-allyl cyclization: First identification of a benzo[c]phenanthridine based PDE4 inhibitor
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The first compound with an unusual type of anion, [Li(SR)2]-:bis(µ2-aqua-d2)tetrakis(aqua-d2)]dilithium(I)bis[bis(tri-tert-butoxysilanethiolato-k2O,S)lithate(I)]dihydrate-d2
PublikacjaTytułowy związek [Li2(D2O)6][Li(C9H27SSiO3)2]2*2D2O, jest pierwszym związkiem z wiązaniem S-M (M-metal alkaliczny), zawierającym niespotykany typ anionu litanowego: [Li(SR)2]-,gdzie R=Si{OC{CH3)3}3. Centrum symetrii związku znajduję się pośrodku pierścienia Li2O2 wchodzącego w skład kationu. Wszystkie atomy litu budujące rdzenie kationów - LiO4 i anionów - LiO2S2, są czterokoordynacyjne. Jednoujemne aniony [Li(SR)2]- są dobrze...
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Comparative study of flow condensation in conventional and small diameter tubes
PublikacjaIn the paper a method developed earlier by the first author is applied to calculations of heat transfer coefficient for inside tube condensation. The method has been verified using experimental data from literature on several fluids in different microchannels and compared to three well established correlations.
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublikacjaThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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The Shadow of God in the Garden of the Philosopher. The Parc de La Villette in Paris in the Context of Philosophy of Chôra. Part I-V
PublikacjaThe book Shadow of God in the Philosopher's Garden. Parcde La Villette in Paris in the context of the philosophy of chôra presents the philosophical discussions that accompanied the design of the extensive park in the Parisian district of La Villette. The core of the park's theoretical framework were texts by Bernard Tschumi, in which he questioned the traditional ways of creating...
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CFD analysis of fluid flow through the labyrinth seal
PublikacjaSteam and gas turbines are some of the fundamental means of power generation. The energy efficiency of the turbines, however, is not satisfactory. Ever since the start-up of the first turbine in the world, engineers have been striving for their increased efficiency. Multiple solutions to the problem of steam loss in an operating turbine are available. The use of seals is one of them. Empirical methods or numerical calculations...
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The 41Σ+ electronic state of LiCs molecule
PublikacjaThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublikacjaABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
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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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ARRAY OF MINIJETS – THERMAL AND HYDRAULIC PHENOMENA IN BOUNDARY LAYER
PublikacjaPresented work considers flow and thermal phenomena occurring in the system consisting of minijets array and heated with constant heat flux surface. Numerical analyses, based on the mass, momentum and energy conservation laws, were conducted. Focus was placed on the proper model construction, in which turbulence and boundary layer modelling was crucial. Calculations were done for various mass flow rates. The main calculations were...
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Adaptation of the arbitrary Lagrange–Euler approach to fluid–solid interaction on an example of high velocity flow over thin platelet
PublikacjaThe aim of this study is to analyse the behaviour of a thin plate with air flow velocities of 0.3–0.9 Ma. Data from the experiment and numerical tools were used for the analysis. For fluid–solid interaction calculations, the arbitrary Lagrange–Euler approach was used. The results of the measurements are twofold. The first one is the measurement of the flow before and after vibrating plate, i.e. pure flow plate, and the second consists...
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Magnetizabilities of relativistic hydrogenlike atoms in some arbitrary discrete energy eigenstates
PublikacjaWe present the results of numerical calculations of magnetizability of the relativistic hydrogenlike atoms. Exploiting the analytical formula for $\chi$ we have found the values of the magnetizability for the ground state and for the first and the second set of excited states of the atom. The results for ions with the atomic number $0
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublikacjaPartition 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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Effect of geometric imperfections on aluminium silo capacities
PublikacjaAn aluminum silo with initial imperfections is analysed. Two types of imperfections are considered. The first one takes the form of local indentations in the shell; their size and range are adopted on the basis of the standard guidelines. The second type is a global imperfection described through the use of its eigenforms and by means of two-dimensional random fields. The calculations are limited to two cases of loading: negative...
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A simple approach to heat exchanger sizing optimisation by means of entrophy generation minimisation
PublikacjaIn the paper an attempt is presented to find the method of optimization of microtube diameter with respect to optimal thermal-hydraulic conditions in the single-phase shell-and-tube heat exchangers. The approach is based on consideration of pumping power at the condition of maximum heat transfer by the heat exchanger tube system. In the optimization method the tube diameter is first specified and then appropriate calculations are...
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How much a geometrical model of a honeycomb seal can be simpli ed in the CFD calculation
PublikacjaThis paper presents the inuence of geometry simplication on the results obtained in the computational fluid dynamics simulation. The subject of simulation was part of the honeycomb seal located at the inlet to high pressure part of a steam turbine. There were three different geometrical models assumed in the calculations. First one was two-dimensional case and two others were three dimensional, one with the radius of curvature...
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Numerical Studies on Propellers in Open Water and behind Hulls aiming to support the Evaluation of Propulsion Tests
PublikacjaA RANS based numerical analysis of propellers can contribute considerably to our understanding of propeller/hull interaction. It may also allow for a review of scaling procedures on results from experimental fluid dynamics (EFD). Using various RANS codes (Fluent, CFX, STAR-CCM+ and FreSCo+) on common test cases the authors first focused on propeller open water (POW) calculations. Next we simulated the propeller hull interaction...
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublikacjaWe report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0+, 0-, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...
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A SEARCH OF AN INDUCER GEOMETRY THAT IS BENEFICIAL FOR LIFTING PARAMETERS OF A LIFTED OBJECT OF A SELECTED SHAPE
PublikacjaThe literature describes acoustic levitation phenomena with the utilization of air squeeze film between the vibrating inducer and the lifted object. The objective of the study is to determine the shape of the inducer with vibration characteristics that would allow the levitation of an object of the assumed geometry. In this paper, the influence of the dimension ratio of the inducer on the frequency of the first mode of vibration...
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Low-energy positron scattering from gas-phase benzene
PublikacjaIn this paper we are presenting calculations of the elastic cross section of positrons with gas-phase benzene for the energy range from 0.25 eV to 9.0 eV. The calculations are done with the molecular R-matrix method for positron-scattering from poly-atomic molecules using a scaling factor to scale the electron-positron interaction. The scaling factor influences the position of the poles of the R-matrix. We adjust the scaling factor...
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On the electronic structure of methyl butyrate and methyl valerate
PublikacjaWe present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublikacjaAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Analysis of possible application of high-temperature nuclear reactors to contemporary large-output steam power plants on ships
PublikacjaThis paper is aimed at analysis of possible application of helium to cooling high-temperature nuclear reactor to be used for generating steam in contemporary ship steam-turbine power plants of a large output with taking into account in particular variable operational parameters. In the first part of the paper types of contemporary ship power plants are presented. Features of today applied PWR reactors and proposed HTR reactors...
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A facile method for Tauc exponent and corresponding electronic transitions determination in semiconductors directly from UV–Vis spectroscopy data
PublikacjaIn this work, a facile method allowing for estimation of the exponent in the Tauc equation directly from the UV–vis spectra is presented. It is based on the Taylor expansion of the logarithmic version of the Tauc equation. The Tauc exponent is calculated from the tangent slope of the absorption data. Knowledge of this coefficient provides information about the optical transition types and is used as an input for the calculations...
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Sulfurization of phosphanylphosphinidene ligand: Access to phosphinothioyltrithiophosphonato platinum(II) complexes
PublikacjaThe reactivity of phosphanylphosphinidene Pt(0) complexes [DppePt(η2-P–PtBu2)] (1) and [(pTol3P)2Pt(η2-P–PtBu2)] (2) toward sulfur was studied. Reactions of 1 and 2 with an excess of sulfur led to the formation of the first transition metal complexes 3 and 4 with phosphinothioyltrithiophosphonato ligands with the formula [tBu2P(=S)–P(=S)S2]2-. In contrast to previous reports on the phosphanylphosphinidene moiety sulfurization,...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublikacjaThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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NbIr 2 B 2 and TaIr 2 B 2 – New Low Symmetry Noncentrosymmetric Superconductors with Strong Spin–Orbit Coupling
PublikacjaSuperconductivity was first observed more than a century ago, but the search for new superconducting materials remains a challenge. The Cooper pairs in superconductors are ideal embodiments of quantum entanglement. Thus, novel superconductors can be critical for both learning about electronic systems in condensed matter and for possible application in future quantum technologies. Here two previously unreported materials, NbIr2B2...
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Low energy inelastic electron scattering from carbon monoxide: II. Excitation of the b3Σ+, j3Σ+, B1Σ+, C1Σ+ and E1Π Rydberg electronic states
PublikacjaIn this second part of a two part paper (first part: Zawadzki et al (2020 J. Phys. B: At. Mol. Opt. Phys. 53 165201)) we present differential scattering cross sections for excitation of several Rydberg electronic states of carbon monoxide by electron impact. The first part concerned the low-lying valence states of CO. In the present study cross sections are obtained experimentally using low-energy electron energy-loss spectroscopy...
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On the crack front curvature in bonded joints
PublikacjaStandard tests of adhesively bonded specimens are likely to produce heterogeneous stress distribution along the crack front and its vicinity. High separation rate mode I dominated fracture test is performed.Observation of post mortem fractured surfaces with an optical microscope reveals characteristic features of mixed mode I/III fracture near the sides of the specimen but not in the middle. At first, finite elements calculations...
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Optoelectronic properties of curved carbon systems
PublikacjaSystematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...
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Sensitivity analysis of a composite footbridge
PublikacjaThis work include an example of sensitivity analysis for the design of a composite footbridge. A sandwich structure is used, consisting two high-strength skins separated by a core material. The analysis was conducted for two numerical models. The first one is a simple, single-span beam of a composite cross-section (laminate and foam), with different Young’s modulus for each material. Calculations were made by means of a MATLAB-based...
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New Generation of Water lubricated Foil bearing - Numerical Models and Experimental Verification
PublikacjaIn the paper a new idea of foil water lubricated bearing and methodology of hydrodynamic characteristics calculations is presented. To assesses the theoretical characteristics of these bearings two different computer models were built. First is structural model coupled with fluid model. It takes into account: fluid flow in the deformed fluid gap, specific design of bearing support and friction in bearing support. The second is...
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seafloor characterisation combined approach using multibeam sonar echo signal processing and image analysis
PublikacjaThe authors propose the approach to seafloor characterisation which relies on the combined, concurrent use of two different techniques: (i) multibeam sonar image analysis and (ii) multibeam seabed echoes processing. The first technique is based on constructing the grey-level sonar images of the seabed extracted from the echoes received in the consecutive soundings. Then, the set of parameters describing the local region of sonar...
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π-Stacking attraction vs. electrostatic repulsion: competing supramolecular interactions in a tpphz-bridged Ru(ii)/Au(iii) complex
PublikacjaThe synthesis and characterization of a mixed metal ruthenium(II)/gold(III) complex bridged by tetrapyridophenazine (tpphz) are described. It is isostructural and isoelectronic to the well-known photocatalysts with palladium(II) or platinum(II). Concentration dependent 1H-NMR spectroscopy and XRD studies show that the electrostatic repulsion between the gold(III) moieties exceeds the attractive π-stacking interaction. Theoretical...
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Synthesis and characterization of mononuclear Zn(II), Co(II) and Ni(II) complexes containing a sterically demanding silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol
PublikacjaFour heteroleptic complexes of zinc(II), cobalt(II) and nickel(II) containing a monodentate silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol (TDST), were prepared and characterized. The geometries of ligands in the complexes are typical: distorted tetrahedral in zinc and cobalt(II) complexes and square planar in nickel(II) compound. Magnetic studies performed for Ni(II) and Co(II) compounds confirm the...
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A new finite element with variable Young's modulus
PublikacjaThe Finite Element Method (FEM) is a numerical technique that is well-established in the field of engineering. However, in biological sciences, it is justtaking its first steps. Bone tissue is an example of biological material which isexposed to high loads in its natural environment. Practically every movementof the body results in changing stress levels in the bone. Nature copes with thisvery well but when human intervention is...
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On the tendency of temperature and electric field dependences of interface recombination in P3HT:PCBM organic bulk heterojunction solar cells
PublikacjaWe demonstrate theoretical explanation of the temperature and electric field dependences of recombination coefficients in an organic P3HT:PCBM bulk heterojunction solar cell. Based onthe model of interface recombination, two analytical formulas describing the relative ratio of the interface (γI ) to the Langevin (γL) recombination coefficients have been derived. Our analysis indicates that the sign of parameters φT and φF determines...
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Laminaty FRP w budownictwie - charakterystyka materiału i aspekty projektowania
PublikacjaW artykule przedstawiono charakterystykę laminatów polimerowych wzmacnianych włóknami. W pierwszej części zaprezentowano teoretyczne modele materiałowe, podstawowe zależności naprężenie-odkształcenie włókien, matrycy oraz laminatu powstałego przez połączenie obydwu składników. Na tej podstawie sformułowano zalecenia dotyczące praktycznego wykorzystania laminatu w kontekście jego wytężenia w projektowaniu elementów konstrukcyjnych....
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Design and investigations of a micro-turbine flow part
Publikacja-generative micro-power plant with the HFE7100 as a working medium was designed and built for experimental investigations. The heat output of the plant was assumed equal to 20 kW, while the electric output amounted to about 3kW.In the paper a multi-stage micro-turbine with partial admission of all the stages is described in detail and the results of the particular experimental investigations and numerical calculations are shown,...
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Modeling the electrical characteristics of P3HT:PCBM bulk heterojunction solar cells: Influence of the interface recombination
PublikacjaThe interface recombination of charge carriers located in the material with lower permittivity (Szmytkowski 2009 Chem.Phys.Lett. 470 123) has been implemented for the first time to calculate the electrical characteristics of the donor-acceptor P3HT:PCBM bulk heterojunction solar cell. In order to estimate the photocurrent density in this system, a simple analytical formula has been derived. We have obtained a very good agreement...
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Unassisted formation of hemiaminal ether from 4-aminopyridine and o-vanillin - experimental and theoretical study
PublikacjaThe reactions between o-vanillin and three isomeric aminopyridines lead to imines of diverse spatial conformation and reactivity. The direct products of these simple reactions carried out in methanol are either imine compounds formed in the reactions of 2- amino- and 3-aminopyridine with o-vanillin or the α-aminoether formed in the reaction of o-vanillin with 4-aminopyridine. The Schiff-type derivative of 4-aminopyridine and o-vanillin,...
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Relativistic two-dimensional hydrogen-like atom in a weak magnetic field
PublikacjaA two-dimensional (2D) hydrogen-like atom with a relativistic Dirac electron, placed in a weak, static, uniform magnetic field perpendicular to the atomic plane, is considered. Closed forms of the first- and second-order Zeeman corrections to energy levels are calculated analytically, within the framework of the Rayleigh–Schrödinger perturbation theory, for an arbitrary electronic bound state. The second-order calculations are...
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Performance of isotropic constitutive laws in simulating failure mechanisms in scaled RC beams
PublikacjaResults of numerical calculations of reinforced concrete (RC) beams are presented. Based on experimental results on longitudinally reinforced specimens of different sizes and shapes are investigated. Four different continuum constitutive laws with isotropic softening are used: one defined within continuum damage mechanics, an elasto-plastic with the Rankine criterion in tension and the Drucker-Prager criterion in compression, a...
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Control of the bridge span vibration with high coefficient passive damper. Theoretical consideration and application
PublikacjaThe research was carried out due to the problem of vibration on the lively pedestrian drawbridge across the Motlawa River in the city of Gdansk. In the design stage, the main span of the footbridge showed unfavorable dynamic properties, which may create a comfort problem for pedestrians. The first vertical bending eigenfrequency was recognized as 1.64 Hz. The original design of the footbridge was equipped with a driving cylinder...