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Search results for: FIRST-PRINCIPLES CALCULATIONS
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the five excited states of the symmetry triplet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Pi gerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry triplet Pi gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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International Conference on Principles of Practice in Multi-Agent Systems
Conferences -
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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How much a geometrical model of a honeycomb seal can be simpli ed in the CFD calculation
PublicationThis 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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A simple approach to heat exchanger sizing optimisation by means of entrophy generation minimisation
PublicationIn 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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Effect of geometric imperfections on aluminium silo capacities
PublicationAn 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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Mohammad Malikan dr inż.
PeopleMohammad Malikan studied Ph.D. at the Department of Mechanics of Materials and Structures at the Gdańsk University of Technology. He was the first person who graduated in the new form of the doctoral education system of Poland (Doctoral School). He has worked as a mechanical engineer and designer for several years in CAD/CAE fields in various industries, such as feed production lines, machinery, elevator, oil, etc. His main research...
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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Sigma gerade plus (dSg+) states have been calculated for the Lithium dimer cation (Li2+). The results of the ground state and four excited states of the symmetry doublet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Sigma ungerade plus states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Sigma ungerade plus (dSu+) states have been calculated for the Lithium dimer cation (Li2+). The results of the five excited states of the symmetry doublet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Potential energy curves of the doublet Pi and Delta gerade states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Pi and Delta gerade (dPg and dDg) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Pi and Delta ungerade (dPu and dDu) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Nonlinear impedance as a function of A.C. voltage and temperature for Bi2VO5.5 ceramic of thickness 2.52 mm (after first heat-treatment at 913 K) was measured at different frequencies with impedance spectroscopy method
Open Research DataThe nonlinear electrical properties of Bi2VO5.5 ceramic of thickness 2.52 mm was measured by impedance spectroscopy method.
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublicationWe 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
PublicationThe 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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Numerical Studies on Propellers in Open Water and behind Hulls aiming to support the Evaluation of Propulsion Tests
PublicationA 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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Low-energy positron scattering from gas-phase benzene
PublicationIn 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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Participatory Planning ENG
e-Learning CoursesThe objective of the course is to teach the basic principles of the public participation. This includes basic principles, the techniques and practical aspects of its application.
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Tropospheric delays derived from GNSS observations during the derecho event in Poland of 11th August 2017
Open Research DataPropagation of global navigation satellite systems (GNSS) radio signals is disturbed by the current state of the Earth's atmosphere. For this reason, advances processing of GNSS signals can be used for investigation of the atmospheric condition. In case of troposphere, the GNSS signals allow for obtain information of tropospheric delay, which is mainly...
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On the electronic structure of methyl butyrate and methyl valerate
PublicationWe 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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Analysis of possible application of high-temperature nuclear reactors to contemporary large-output steam power plants on ships
PublicationThis 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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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublicationAb 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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Applications of Geographic Information Systems
e-Learning CoursesFirst degree studies Data Engineering
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ACM SIGMOD-SIGACT-SIGART Conference on Principles of Database Systems
Conferences -
A facile method for Tauc exponent and corresponding electronic transitions determination in semiconductors directly from UV–Vis spectroscopy data
PublicationIn 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
PublicationThe 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
PublicationThe 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
PublicationThe 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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Low energy inelastic electron scattering from carbon monoxide: II. Excitation of the b3Σ+, j3Σ+, B1Σ+, C1Σ+ and E1Π Rydberg electronic states
PublicationIn 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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NbIr 2 B 2 and TaIr 2 B 2 – New Low Symmetry Noncentrosymmetric Superconductors with Strong Spin–Orbit Coupling
PublicationSuperconductivity 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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Data Warehouses - Part-time studies - 2022/2023
e-Learning CoursesThe curse is led for part-time studies, on the first semester of postgraduate studies.
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Data Warehouses - Part-time studies - 2023/2024
e-Learning CoursesThe curse is led for part-time studies, on the first semester of postgraduate studies.
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On the crack front curvature in bonded joints
PublicationStandard 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
PublicationSystematic 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
PublicationThis 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
PublicationIn 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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Permanent dipole moment functions of the KRb molecule
Open Research DataElectronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments have been...
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Born-Oppenheimer potential energy curves of the NaK molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Transition dipole moment functions of the KRb molecule
Open Research DataElectronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments...
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Data obtained by computation for X-ray imaging of grating without magnification using oriented Gaussian beams
Open Research DataThe propagation of X-ray waves through an optical system consisting of grating and X-ray refractive lenses is considered. In this approach, the propagating wave is represented as a superposition of the oriented Gaussian beams. The direction of wave propagation in each Gaussian beam is consistent with the local propagation direction of the X-ray wavefront.
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Data obtained by computation for X-ray imaging of grating with magnification factor equal 2 using oriented Gaussian beams
Open Research DataThe propagation of X-ray waves through an optical system consisting of grating and X-ray refractive lenses is considered. In this approach, the propagating wave is represented as a superposition of the oriented Gaussian beams. The direction of wave propagation in each Gaussian beam is consistent with the local propagation direction of the X-ray wavefront.
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Data obtained by computation for X-ray imaging of grating with magnification factor equal 4 using oriented Gaussian beams
Open Research DataThe propagation of X-ray waves through an optical system consisting of grating and X-ray refractive lenses is considered. In this approach, the propagating wave is represented as a superposition of the oriented Gaussian beams. The direction of wave propagation in each Gaussian beam is consistent with the local propagation direction of the X-ray wavefront.
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Data obtained by computation for X-ray imaging of grating with magnification factor equal 8 using oriented Gaussian beams
Open Research DataThe propagation of X-ray waves through an optical system consisting of grating and X-ray refractive lenses is considered. In this approach, the propagating wave is represented as a superposition of the oriented Gaussian beams. The direction of wave propagation in each Gaussian beam is consistent with the local propagation direction of the X-ray wavefront.
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Zuzanna Zarach
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seafloor characterisation combined approach using multibeam sonar echo signal processing and image analysis
PublicationThe 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
PublicationThe 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
PublicationFour 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
PublicationThe 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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Economics and Organisation of Enterprises - winter term 22/23
e-Learning CoursesThis course is intended for students of the first semester of Data Engineering (inter-faculty program in English)