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Search results for: potential energy curves
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublicationThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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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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Potential energy curves, transition and permanent dipole moments of KRb
PublicationWe present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New...
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Possible schemes of photoassociation processes in the KLi molecule with newly calculated potential energy curves
PublicationWe present four promising schemes for photoassociative formation of KLi molecule in its ground electronic state. Analysis is based on newly calculated adiabatic potentials supported by transition dipole moments and Franck-Condon factors.
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The regional energy transformation in the context of renewable energy sources potential
PublicationThe topics addressed in the article concern the problem of exploiting the potential of renewable energy sources (RES) at the regional level and the problem of the course of regional energy transition processes. Throughout the world, energy transition proceeds in a specific way for each country, due to the different potential of the selected RES and political, institutional and socio-economic conditions. Energy transition processes...
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A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field
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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Adiabatic potential energy surfaces of the vinoxy radical
PublicationZostały obliczone powierzchnie energetyczne stanu podstawowego i dwóch najniższych stanów wzbudzonych.
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Potential Application of Solar Energy Systems for Electrified Urban Transportation Systems
PublicationThe paper presents a novel approach toward the use of solar energy systems in public transportation. The concept of energy generation in PV systems for supplying a trolleybus transportation system is proposed for the city of Gdynia (Poland). The suggested way of energy production allows reducing the environmental harm impact of the municipal transportation system. Moreover, the proposed way of green energy use can be a more profitable...
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Optimization of Parameters in Macromolecular Potential Energy Functions by Conformational Space Annealing
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Assessment of the Current Potential of Hydropower for Water Damming in Poland in the Context of Energy Transformation
PublicationThe present paper indicates that hydropower, including small hydropower plants (SHPs), may play a very important role in Poland’s energy transformation in the near future. The development of SHPs may also increase water resources in the steppe Poland. Additionally, the aim of the present research is to conduct the PEST analysis of SHPs in Poland, taking into account the SHP potential. For the first time, maps showing the power...
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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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Recent improvements in prediction of protein structure by global optimization of a potential energy function
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Efficient parallel algorithms in global optimization of potential energy functions for peptides, proteins, and crystals
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Analyzing Wind Energy Potential Using Efficient Global Optimization: A Case Study for the City Gdańsk in Poland
PublicationWind energy (WE), which is one of the renewable energy (RE) sources for generating electricity, has been making a significant contribution to obtaining clean and green energy in recent years. Fitting an appropriate statistical distribution to the wind speed (WS) data is crucial in analyzing and estimating WE potential. Once the best suitable statistical distribution for WS data is determined, WE potential and potential yield could...
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Facile synthesis of porous iron oxide/graphene hybrid nanocomposites and potential application in electrochemical energy storage
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The Energy Potential of the Lower Vistula River in the Context of the Adaptation of Polish Inland Waterways to the Standards of Routes of International Importance
PublicationBased on new policies of the European Union, green technologies are to be mostly considered for power generation. Hydropower generation is one of the essential elements of sustainable energy production. Therefore, specific attention, both economically and technically, needs to be given to this sector of energy production. The Vistula River in Poland is considered an international waterway. The power production potential of the...
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 3. Use of Many Proteins in Optimization
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Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 2. Off-Lattice Tests of the Method with Single Proteins
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 1. Tests of the Approach Using Simple Lattice Protein Models
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DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives
PublicationIn this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form...
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Variable-temperature X-ray diffraction study of structural parameters of NH---S hydrogen bonds in triethylammonium and pyridinium silanethiolates
PublicationHydrogen bonds in triethylammonium and pyridinium silanethiolate salts have been characterized by X-ray, FT–IR and NMR spectroscopies. DFT calculations reveal strongly asymmetric double-well minima at the potential energy curves of the studied compounds
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Electronic structure and rovibrational predissociation of the 2^1Π state in KLi
PublicationAdiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational...
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The adiabatic potentials of low-lying electronic states of the NaRb molecule
PublicationAdiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...
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Theoretical study of highly-excited states of KRb molecule
PublicationSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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Positron binding to alkali-metal hydrides: The role of molecular vibrations
PublicationThe bound vibrational levels for J=0 have been computed for the series of alkali-metal hydride molecules from LiH to RbH, including NaH and KH. For all four molecules the corresponding potential-energy curves have been obtained for each isolated species and for its positron-bound complex (e+XH). It is found that the calculated positron affinity values strongly depend on the molecular vibrational state for which they are obtained...
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The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods
PublicationWe present a comprehensive experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of dichloromethane, CH 2 Cl 2 , with absolute cross sections determined for the full 5.8–10.8 eV energy-range. The calculations on the vertical excitation energies and oscillator strengths were performed using the equation-of-motion coupled cluster method, restricted to the single and double excitations level (EOM-CCSD), and...
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublicationThis PhD thesis focuses on the fragmentation mechanism of the furan molecule in the gas phase. The approach taken in this work comprised of three theoretical methodologies considering the dynamical, energetical and entropic aspects of the studied process. First, molecular dynamics simulations were performed. Next, the potential energy surfaces were explored at the DFT/B3LYP level of theory. Finally, a new statistical Microcanonical...
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Transition dipole moments of the lithium dimer
PublicationIn addition to knowledge of interatomic adiabatic potential energy curves of diatomic systems, it is essential to know electronic transition dipole moments. They are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping. Here, we present electronic transition dipole moments calculated for 74 allowed transitions between 26 states of Li2 [P. Jasik, J.E. Sienkiewicz, Chem. Phys. 323 (2006)...
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Extended non-linear relations of elastic shells undergoing phase transitions
PublicationThe non-linear theory of elastic shells undergoing phase transitions was proposed by two first authors in J. Elast. 79, 67-86 (2004). In the present paper the theory is extended by taking into account also the elastic strain energy density of the curvilinear phase interface as well as the resultant forces and couples acting along the interface surface curve itself. All shell relations are found from the variational principle of...
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Application of cyanated asphaltenes in gas-phase adsorption processes for removal of volatile organic compounds
PublicationThe paper presents an innovative, chemically modified (methylcyanated) asphaltene-based adsorbent that can be an inter-esting low-cost alternative for traditional adsorbents. Adsorption properties of adsorbents were examined by inverse gas chromatography technique, adsorption isotherms, and breakthrough curves. A significant increase in retention volume for pyridine, 2-pentanone, nitropropane, toluene, and 1-butanol was observed....
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Electronic structure and time-dependent description of rotational predissociation of LiH
PublicationThe adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied...
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Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublicationReferring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic...
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Hysteresis curves for some periodic and aperiodic perturbations in gases
PublicationEvolution of sound in a medium whose properties irreversibly vary in the course of wave propagation, is studied. For example, a gas that is a particular case of a Newtonian fluid is considered. Hysteresis curves, pictorial representations of irreversible attenuation of the sound energy, in the plane of thermodynamic states are plotted. The irreversible losses in internal energy are proportional to the total attenuation and depend...
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Curves of thermodynamic states in some fluids with dispersion
Publicationvariations in the thermodynamic state of a dispersive medium, caused by sound, are studied. A bubbly liquid and a Maxwell fluid are considered as examples. Curves in the plane of thermodynamic states are plotted. They are in fact pictorial images of linear relations of excess pressure and excess density in the acoustic wave which reflect irreversible attenuation of the sound energy. The curves account for the nonlinear generation...
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Hysteresis curves and loops for harmonic and impulse perturbations in some non-equilibrium gases
PublicationEvolution of sound in a relaxing gas whose properties vary in the course of wave propagation, is studied. A relaxing medium may reveal normal acoustic properties or be acoustically active. In the first case, losses in acoustic energy lead to an increase in internal energy of a gas similarly as it happens in Newtonian fluids. In the second case, acoustic energy increases in the course of sound propagation, and the internal energy...
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An in situ technique for the assessment of adhesive properties of a joint under load
PublicationSlow crack propagation in adhesive bonded joints has been characterised using an asymmetric wedge test. Crack position was evaluated from strain gauge measurements, both in the debonded partof the joint and in the bonded zone. Test temperature was changed during loading, giving insight into bond evolution. The technique allows accurate, and virtually continuous, determination of crack position to be made, and therefore the evaluation...
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Low cost set-up for supercapacitors parameters evaluation
PublicationSupercapacitors are capable to store relatively high amount of energy comparing to its mass. Growing number of these devices applications requires development of new testing methods. Standard methods of evaluation of supercapacitor parameters, as cycling voltammetry, CV, galvanostatic cycling with potential limitation, GCPL, impedance measurements, require equipment of high cost...
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Production of Biogas from Distillation Residue as a Waste Material from the Distillery Industry in Poland
PublicationIn this paper, the possibility to obtain an alternative source of energy from methane fermentation, catalysed by biomass, has been discussed in detail. As a main substrate, the distillation residue from the distillery industry was taken in the case of mono-fermentation and its co-fermentation with sewage sludge. The results showed that higher biogas and methane production can be obtained in a mono-fermentation process. Fermentation...
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Singular curves in the resultant thermomechanics of shells
PublicationSome geometric and kinematic relations associated with the curve moving on the shell base surface are discussed. The extended surface transport relation and the extended surface divergence theorems are proposed for the piecewise smooth tensor fields acting on the regular and piecewise regular surfaces. The recently formulated resultant, two-dimensionally exact, thermodynamic shell relations - the balances of mass, linear and angular...
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Prospects in elongation of railway transition curves
PublicationThe paper presents an analysis of the elongation of transition curves in relation to railway track alignment correction and modernisation. The analysis is based on numerical computations for a wide range of parameters describing a typical railway geometrical layout with transition curves. The differences between the horizontal ordinates of the existing layout and the layout with the elongated transition curves are evaluated and...
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Identification of transition curves in vehicular roads and railways
PublicationIn the paper attention is focused on the necessity to systematize the procedure for determining the shape of transition curves used in vehicular roads and railway routes. There has been presented a universal method of identifying curvature in transition curves by using differential equations. Curvature equations for such known forms of transition curves as clothoid, quartic parabola, the Bloss curve, cosinusoid and sinusoid, have...
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Rapid development of the photoresponse and oxygen evolution of TiO2 nanotubes sputtered with Cr thin films realized via laser annealing
PublicationRecently, earth abundant transition metal oxides have gained particular attention as potential catalyst candidates due to their availability and low-cost comparing to substrates containing precious Pt or Au species. Herein, we present characterization of morphology, structure and electrochemical properties of pulsed 532 nm laser treated TiO2 nanotubes (NT) sputtered by the thin film of chromium. Scanning electron microscopy enables...
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Bifractal receiver operating characteristic curves: a formula for generating receiver operating characteristic curves in credit-scoring contexts
PublicationThis paper formulates a mathematical model for generating receiver operating characteristic (ROC) curves without underlying data. Credit scoring practitioners know that the Gini coefficient usually drops if it is only calculated on cases above the cutoff. This fact is not a mathematical necessity, however, as it is theoretically possible to get an ROC curve that keeps the same Gini coefficient no matter how big a share of lowest...
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Assessing vehicle restraint systems on horizontal curves
PublicationHorizontal curves, an element of road infrastructure, have a statistically high number of accidents. Considering that horizontal curves in the last ten years have had app. 10% of all road accidents representing app. 14% of all fatalities on Polish roads, the issue is serious and requires more research and proper road safety treatments. Data for 2007 - 2016 show that in the case of accidents on horizontal curves app. 45% of the...
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Numerical Analysis of TB32 Crash Tests for 4-cable Guardrail Barrier System Installed on the Horizontal Convex Curves of Road
PublicationHorizontal curves are one of the elements of road infrastructure where statistically a relatively high number of accidents have been reported. In the last ten years in Poland approx. 10% of all road accidents happened on horizontal curves of roads and was responsible for approx. 14% of all fatalities on Polish roads. Thus, this issue is important and requires extensive research and proper road safety treatments. One possible measure...
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How to model ROC curves - a credit scoring perspective
PublicationROC curves, which derive from signal detection theory, are widely used to assess binary classifiers in various domains. The AUROC (area under the ROC curve) ratio or its transformations (the Gini coefficient) belong to the most widely used synthetic measures of the separation power of classification models, such as medical diagnostic tests or credit scoring. Frequently a need arises to model an ROC curve. In the biostatistical...
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Comparative Analysis of Developed Rainfall Intensity–Duration–Frequency Curves for Erbil with Other Iraqi Urban Areas
PublicationRainfall Intensity–Duration–Frequency (IDF) relationships are widely used in water infrastructure design and construction. IDF curves represent the relationship between rainfall intensity, duration, and frequency, and are obtained by analyzing observed data. These relationships are critical for the safe design of flood protection structures, storm sewers, culverts, bridges, etc. In this study, the IDF curves and empirical IDF formulas...