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Search results for: ELECTRICAL ENERGY,ELECTRODES,MATHEMATICAL METHODS,MOLECULES,NONCOVALENT INTERACTIONS
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Michał Bernard Pietrzak dr hab.
PeopleMichal Pietrzak is head of the Department of Statistics and Econometrics at the Faculty of Economics and Management, Gdańsk University of Technology, and Deputy Editor-in-Chief for Statistical Reviewing of the journals: Oeconomia Copernicana and Equilibrium. Quarterly Journal of Economics and Economic Policy. Until October 2021, he worked as an associate professor at the Faculty of Economic Sciences and Management, Nicolaus...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublicationIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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Opposite pressure impact on electron-phonon coupling in Eu2+ and Ce3+ doped AlN
Open Research DataThis data analyzes the influence of pressure on electron–lattice interactions in the 5d excited states of Ce3+ and Eu2+ in the AlN host based on pressure-dependent photoluminescence and photoluminescence excitation spectra. High-pressure measurements on AlN samples doped with Eu2+ and Ce3+ ions reveal that the Stokes shift increases with pressure for...
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Tailoring Electro/Optical Properties of Transparent Boron-Doped Carbon Nanowalls Grown on Quartz
PublicationCarbon nanowalls (CNWs) have attracted much attention for numerous applications in electrical devices because of their peculiar structural characteristics. However, it is possible to set synthesis parameters to vary the electrical and optical properties of such CNWs. In this paper, we demonstrate the direct growth of highly transparent boron-doped nanowalls (B-CNWs) on optical grade fused quartz. The effect of growth temperature...
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ELECTRON ATTACHMENT TO HETEROGENEOUS MOLECULAR CLUSTERS
PublicationHeterogeneous clusters are unique model species enabling studies of bulk and surface processes by vacuum restricted methods. This is of particular importance for the reactions of low-energy electrons which have extremely short penetration depth in bulk environments. This contribution overviews our recent experiments with low-energy electrons and clusters prepared by different techniques. First, the deposition of molecules on argon...
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PARAMETRIC ANALYSIS OF THE EFFICIENCY OF THE COMBINED GAS-STEAM TURBINE UNIT OF A HYBRID CYCLE FOR THE FPSO VESSEL
PublicationA thermal diagram of the combined gas‒steam turbine unit of a hybrid cycle, which is an energy complex consisting of a base gas turbine engine with a steam turbine heat recovery circuit and a steam-injected gas turbine operating with overexpansion, is proposed. A mathematical model of a power plant has been developed, taking into consideration the features of thermodynamic processes of simple, binary, and steam-injected...
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Diamond-Phase (Sp3-C) Rich Boron-Doped Carbon Nanowalls (Sp2-C): A Physico-Chemical And Electrochemical Properties
PublicationThe growth of B-CNW with different boron doping levels controlled by the [B]/[C] ratio in plasma, and the influence of boron on the obtained material’s structure, surface morphology, electrical properties and electrochemical parameters, such as -ΔE and k°, were investigated. The fabricated boron-doped carbon nanowalls exhibit activity towards ferricyanide redox couple, reaching the peak separation value of only 85 mV. The flatband...
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Water Behavior Near the Lipid Bilayer
PublicationIn this chapter, we focus on the dynamics of water molecules situated in the vicinity of a phospholipid bilayer. Using a molecular dynamics simulation method, we studied interactions between water and the bilayer and tracked trajectories of the water molecules. Based on the hypothesis that molecules trapped inside the bilayer make different motions than the ones which are either attached to the surface or move freely in the water...
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Intramolecular interactions in crystals of tris(2,6-diisopropylphenoxy)silanethiol and its sodium salts
PublicationHydrolytically stable tris(2,6-diisopropylphenoxy)silanethiol has been obtained and reacted with sodium. Solid state interactions within and between the molecules of tris(2,6-diisopropylphenoxy)silanethiol including S-H---π-interactions between the S-H unit and the π-system of the arene have been analyzed. The interactions are documented by X-ray diffraction and FT-IR spectroscopy.
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The Influence of Thin Gold Electrodes on the High-Temperature Impedance of Oxide Glasses
PublicationThe influence of thin gold electrodes on the electrical measurements of glasses at high temperatures was studied using impedance spectroscopy. The impedance was measured several times over a wide frequency range from 10 mHz to 1 MHz and the temperature ranged from 213 to 673 K under air and nitrogen atmospheres. The results showed a drop in the conductivity of more than an order of magnitude at a temperature around 603 K during...
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Leszek Ziemczonek dr
PeopleUniversity education 1973-1978 – Nicolaus Copernicus University in Toruń, University of Gdańsk in Gdańsk, Mathematical Physics, M. Sc. 1979 – Diploma of Postgraduate Studies, Pedagogics 1989 – Institute of Physics, Polish Academy of Sciences in Warsaw, Theoretical Physics, Ph. D. 2010-2012 – Diploma of Postgraduate Studies, Mathematics Training: · 09.1983 – Trieste (Italy) – International Centre for Theoretical Physics...
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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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ANALYSIS OF THE PROJECT OF INNOVATIVE FLOATING TURBINE
PublicationThe design of a floating, innovative device for river water aeration and conversion of mechanical energy to electrical energy required the analysis of a number of geometrical and dynamic features. Such an analysis may be carried out on the basis of existing methods of numerical fluid mechanics. Models of pressures, forces and torques characteristic for the conversion of watercourse energy were developed for two basic concepts of...
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Metody doboru miejsc zainstalowania zasobników energii w sieciach elektroenergetycznych niskiego napięcia
PublicationW związku z rosnącą liczbą źródeł odnawialnych przyłączanych do sieci niskiego napięcia (nn) jakość energii elektrycznej w tej sieci ulega pogorszeniu. Jedną z metod jej poprawiania jest instalowanie zasobników energii, tj. baterii akumulatorów, superkondensatorów czy kół zamachowych. Zasobniki energii są w stanie złagodzić dobową zmienność obciążenia, skompensować moc bierną i wyższe harmoniczne oraz zmniejszyć asymetrię obciążenia...
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Amides as models to study the hydration of proteins and peptides — spectroscopic and theoretical approach on hydration in various temperatures
PublicationInteractions with water are one of the key factors which determine protein stability and activity in aqueous solutions. However, the protein hydration is still insufficiently understood. N-methylacetamide (NMA) is regarded as a minimal part of the peptide backbone and the relative simplicity of its structure makes it a good model for studies on protein–water interactions. In this paper, the influence of NMA and N,N-dimethylacetamide...
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Modern Arrangement for Reduction of Voltage Perturbations
PublicationThe contents of this chapter encompass general problems and the most important issues of power-supply-quality improvement in AC systems. In the context of the above, consideration is given to evaluation of bilateral interactions of receivers with an electrical power-distribution system and methods of their reduction. Also are discussed the basis of operation of the most important compensation-filtration devices and their applications...
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Determination of pseudocapacitance chan ges of nickel oxide NiO electrode with use of dynamic electrochemical impedancje spectroscopy
PublicationThe electrochemical capacitors (ECs) are attractive energy storage devices which can be applied in many electronic products (e.g., cameras, laptops, cell phones) or hybrid electric vehicles (HEV). The energy storage in ECs is based on capacitive (the electrical double layer charging/discharging) and pseudocapacitive (additional charge provided by faradic reaction) phenomena. Considering the electrodes exhibiting pseudocapacitance,...
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AFM and SSRM investiagtion of carbon nanowalls properties
Open Research DataStructures with limited dimensionality are of great interest in modern nanotechnology. The properties of these objects are used, among others, for the construction of modern displays or as a base for quantum computers. Carbon nanowalls, which are the subject of the imaging results contained in this collection, are also considered interesting building...
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Efficient three-dimensional fluorescence measurements for characterization of binding properties in some plants
PublicationThe main aim of this research was to characterize some plants and to determine their similarities and differences, using spectroscopic methods. The interactions of soluble polyphenols of different plants with human serum albumin (HSA) were investigated by 3D-fluorescence. The obtained fluorescence results allow to classify the investigated plants according to their binding properties. The HSA-binding capacities of these plants...
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The hydration of selected biologically relevant molecules – the temperature effect on apparent molar volume and compression
PublicationThe densities and sound velocities at T = (288.15, 293.15, 298.15, 303.15 and 308.15) K were measured for aqueous solutions of glycine, trimethylamine-N-oxide, taurine and N-methylacetamide. From these data, the apparent molar volumes, V the apparent molar isentropic compressions, KS,, and the Passynski hydration numbers of solutes were determined. The concentration dependencies of the calculated quantities, their limiting values...
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Muhammad Danish Ali MSc.
PeopleMuhammad Danish Ali is a dedicated researcher ( Google scholar h index 12) specializing in energy Storage Materials at Silesian University of Technology in Katowice, Poland. He is completing his PhD under the supervision of Prof. Anna Starczewska from Silesian University of Technology, Katowice, Poland. With a solid academic foundation in material science from the University of the Punjab, Lahore, he has focused his research on...
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Phase Separation and Electrical Properties of Manganese Borosilicate Glasses
PublicationThe structure and electrical properties of manganese borosilicate glasses of a composition of xMnO-(0.8-x)SiO2-(0.2)B2O3 (x=0.4, 0.5 and 0.6 in mol) were investigated by impedance spectroscopy, SEM, XRD and confocal microscopy methods. The influence of composition on the glass structure and electrical properties was discussed. A separation of two amorphous phases was observed and it was concluded that one phase is SiO2-rich and...
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A Fortran-95 algorithm to solve the three-dimensional Higgs boson equation in the de Sitter space-time
Open Research DataA numerically efficient finite-difference technique for the solution of a fractional extension of the Higgs boson equation in the de Sitter space-time is designed. The model under investigation is a multidimensional equation with Riesz fractional derivatives of orders in (0,1)U(1,2], which considers a generalized potential and a time-dependent diffusion...
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Problem of aggregation in dye-DNA interaction, calorimetry studies
PublicationNucleic acids are the biological target for many antimicrobial, antitumor and antiviral drugs. Ligand-DNA interactions can be classified into two major categories: 1. covalent binding, which can provide to intermolecular adducts, 2. physico-chemical interactions, which can be divided into intercalation (e.g. adriamycin) or groove binding (e.g. dystamycin). There are several methods to investigate interactions between drug and DNA....
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The electrical properties mesurements of SOFC with Ce0.8Pr0.15Sm0.05O2-s layer
Open Research DataThe dataset includes The electrical properties mesurements of SOFC with Ce0.8Pr0.15Sm0.05O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.
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The electrical properties mesurements of SOFC with Ce0.8Pr0.2O2-s layer
Open Research DataThe dataset includes The electrical properties mesurements of SOFC with Ce0.8Pr0.2O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.
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The electrical properties mesurements of SOFC with Ce0.8Sm0.2O2-s layer
Open Research DataThe dataset includes The electrical properties mesurements of SOFC with Ce0.8Sm0.2O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.
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The electrical properties mesurements of SOFC with Ce0.8Pr0.1Sm0.1O2-s layer
Open Research DataThe dataset includes The electrical properties mesurements of SOFC with Ce0.8Pr0.1Sm0.1O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.
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The electrical properties mesurements of SOFC with Ce0.8Pr0.05Sm0.15O2-s layer
Open Research DataThe dataset includes The electrical properties mesurements of SOFC with Ce0.8Pr0.05Sm0.15O2-s layer. Samples were produced using aqueous soft chemistry methods (microemulsion method) and applied in form of a layer onto the anode of the commercial SOFC. The SOFC was working under biogas feeding.
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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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Why the solvation water around proteins is more dense than bulk water
PublicationThe main aim of this work is to propose a rational explanation of commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that geometry of the water-water hydrogen bond network within solvation layer differs from the one in bulk water and it is the effect of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the structure...
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Why the Solvation Water around Proteins Is More Dense than Bulk Water
PublicationThe main aim of this work is to propose a rational explanation of the commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that the geometry of the water–water hydrogen bond network within solvation layer differs from the one in bulk water, and it is the result of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the...
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COMPREHENSIVE MODELLING OF THE COST EFFECTIVNESS OF RAILWAY LINE ELECTRIFICATION
PublicationSubject of this paper is the mathematical model estimating the Economical threshold between usage of combustion engine traction and electrical traction for new and modernized railway passenger communication lines. Currently available models do not coincide with the whole complexity of the problem. The proposed model was implemented into Matlab and then validated on “Pomorska Kolej Metropolitalna” investment time-frame and its cost...
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Anna Witkowska dr hab.
PeopleAnnaWitkowska holds an M.Sc. in mathematics and computer science from the University of Gdańsk, Poland in 2001. She received her Ph.D. degree from the Technical University of Warsaw in 2011, and the D.Sc. (habilitation) degree in automation, electronic and electrical engineering from the Technical University of Gdańsk, in 2020. Currently she is a professor of the Gdańsk University of Technology, Faculty of Electrical and Control...
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Ewa Wagner-Wysiecka dr hab. inż.
PeopleEwa Wagner-Wysiecka is a graduate of the Faculty of Chemistry at Gdańsk University of Technology (specializing in Chemical Technology, with a focus on Inorganic Technology and a sub-specialty in Technical and Industrial Analytics). She completed her master's thesis, entitled "Identification of Contaminants in Pharmacopoeial Sulfaquinoxaline," under the supervision of Professor Jan F. Biernat. After completing her master's degree...
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Analysis of transformer state by fuzzy TOPSIS and AHP method
PublicationThe paper presents mathematical models TOPSIS and AHP methods, which was utilized on insulating state of distribution transformer to analyze and sensibility of individual measurements methods mutual comparison. We can uniquely determine the importance of these measurements methods with this mathematical apparatus in these measurements methods in insulating state of transformers.
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Role of methylation in electron scattering on X(CH3)4 (X = C, Si, Ge) molecules
PublicationTotal cross sections (TCS) for low-energy electron scattering from X(CH3)4 (where X = C, Si, Ge) molecules have been measured using linear transmission method. Present results and those obtained previously for XH4 molecules were used to determine how methylation of the target is reflected in TCS energy dependence.
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SEI Growth and Depth Profiling on ZFO Electrodes by Soft X-Ray Absorption Spectroscopy
PublicationZnFe2O4 (ZFO) Li-ion batteries (LIBs) represent a reliable, affordable, and safe energy storage technology for use in portable application. However, current LIB active materials (graphite, lithium/transition metal spinel or layered oxides, olivine structures) can store only limited energy since they rely on insertion storage based on solid-state host-guest interactions. Moreover, performances and durability of the cells are strongly...
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Karol Grębowski dr inż.
PeopleKarol Grębowski (M.Sc.) works as an assistant at the Department of Technical Fundamentals of Architecture Design of the Faculty of Architecture at Gdansk University of Technology. His scientific research deals with dynamic phenomena occurring during the vibration of structures, bridges, and studies the design methodology of the elements forming passive protection system of the vehicles degraded by struck or explosion in the context...
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Rearrangement of azoxybenzocrowns into chromophoric hydroxyazobenzocrowns and the use of hydroxyazobenzocrowns for the synthesis of ionophoric biscrown compounds
PublicationThe Wallach rearrangement was used as a method for preparing p-hydroxyazobenzocrown ethers starting from different azoxybenzocrowns as substrates. Synthesis of a series of p-hydroxyazobenzocrowns under modified conditions and characterization of the obtained products are presented. o-Hydroxyazobenzocrowns were identified among the products of the photochemical rearrangement of azoxybenzocrowns. Novel biscrowns were synthesized...
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Impact of strontium non-stoichiometry of SrxTi0.3Fe0.7O3-δ on structural, electrical, and electrochemical properties for potential oxygen electrode of intermediate temperature solid oxide cells
PublicationThis work presents the results of a comprehensive study on the impact of the A-site non-stoichiometry of SrxTi0.3Fe0.7O3-δ (x = 0.90, 0.95, 1.00, 1.05) ceramics on their physicochemical properties. The materials were fabricated by the conventional solid-state reaction method and their structure was determined by X-ray diffractometry, X-ray photoelectron spectroscopy and electron microscopy. Their sintering and thermal expansion...
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublicationUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublicationMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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LattE- first-principles lattice energy calculations
PublicationCrystal engineering is currently attracting much interest. Its aim is to create materials of predefined properties fulfilling the requirements imposed by the applications. There are several parameters describing crystal structures, but the most important one is probably the energy of a crystal lattice. It is the energy released by the system when crystalline solid is formed out of molecules or ions in gaseous phase. Approximate...
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Novel complexes possessing Hg–(Cl, Br, I)⋯O=C halogen bonding and unusual Hg₂S₂(Br/I)₄ kernel. The usefulness of τ₄′ structural parameter
PublicationOne mononuclear and two binuclear Hg(II) complexes have been synthesized and characterized by X-ray diffraction, ATR IR and Hirshfeld surface analysis. Single-crystal X-ray diffraction showed that binuclear compounds are centrosymmetric and isostructural. All complexes form bifurcated intermolecular N–H···O hydrogen bonds that contribute to a formation of the centrosymmetric dimers. In binuclear complexes, sulfur atoms of thiourea...
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A Monte Carlo Strategy to simulate Positrons and Positronium in biological Materials
PublicationWe present an algorithm for Monte Carlo simulations of positron tracks in biological materials. The algorithm takes into account the cross-section data for elastic and inelastic collisions between positrons and molecules and processes like direct annihilation, ionization and positronium formation. In the case of positronium formation, the algorithm considers the interactions of positronium with molecules. The algorithm can be used...
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Expert System and Decision Support System for Electrocardiogram Interpretation and Diagnosis: Review, Challenges and Research Directions
PublicationElectrocardiography (ECG) is one of the most widely used recordings in clinical medicine. ECG deals with the recording of electrical activity that is generated by the heart through the surface of the body. The electrical activity generated by the heart is measured using electrodes that are attached to the body surface. The use of ECG in the diagnosis and management of cardiovascular disease (CVD) has been in existence for over...
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Mathematical analysis of transformer insulation state by means of composite indicator
PublicationThe paper is presenting mathematical model – composite indicator (CI), which was utilized on insulating state of distribution transformer to analyze and sensibility of individual measurements methods mutual comparison. We can uniquely determine importance of these measurements methods with this mathematical apparatus in these measurements methods in insulating state of transformers.
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A Combined TOPSIS and FA Based Strategic Analysis of Technical Condition of High Power Transformers
PublicationThe paper presents mathematical model { TOPSIS method, which was utilized on insulating state of distribution transformer to analyze and sensibility of individual measurements methods mutual comparison. We can uniquely determine the importance of these measurements methods with this mathematical appara- tus in these measurements methods in insulating state of transformers.