Wyniki wyszukiwania dla: NUCLEAR ENERGY
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Transition dipole moments of the lithium dimer
PublikacjaIn 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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Dual role of oxygen-related defects in the luminescence kinetics of AlNMn2+
Dane BadawczeThis dataset presents the impact of temperature and pressure on AlN:Mn2+ luminescence kinetics. Unusual behavior of Mn2+ optical properties during UV excitation is observed, where a strong afterglow luminescence of Mn2+ occurs even at low temperatures. When the temperature increases, the contribution of the afterglow luminescence is further enhanced,...
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Determining the optimal filling of the surface with a linker with Universal Force Field and Reax Force Field
Dane BadawczeThe 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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Static electric multipole susceptibilities of the relativistic hydrogenlike atom in the ground state: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaThe ground state of the Dirac one-electron atom, placed in a weak, static electric field of definite $2^{L}$ polarity, is studied within the framework of the first-order perturbation theory. The Sturmian expansion of the generalized Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B: At. Mol. Opt. Phys. 30, 825 (1997); erratum R. Szmytkowski, J. Phys. B: At. Mol. Opt. Phys. 30, 2747 (1997)] is used to derive closed-form analytical...
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Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms
Dane BadawczeThe dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...
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Barrett-Joyner-Halenda (BJH) and Brunauer-Emmett-Teller (BET) analysis of wood and straw based biochars
Dane BadawczeThis data set includes the BJH and BET analysis results for straw and wood chips-based biochars generated at 450 Celsius degrees.
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SEM image and EDS map of SrTi0.50Fe0.50O3-d porous electrode sintered at 800 °C
Dane BadawczeThis dataset contains image of the SrTi0.50Fe0.50O3-d porous electrode sintered at 800 °C with EDS map analysis results. This study were performed for better understanding the chemical composition of flat like structures that occurs in electrode. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope...
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Reflectance Measurements and iCone Calorimeter Burning Results of Charcoals Derived from Lake Żabińskie (North-Eastern Poland)
Dane BadawczeThe dataset presents the results of litter burning experiments using an iCone calorimeter to assess the flammability of the major tree species in the Lake Żabińskie catchment (NE Poland) and links this to the heat release during burning to understand the influence of fire and its effects on ecosystems. Samples of litter from Betula pendula, Pinus sylvestris,...
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Neural modelling of dynamic systems with time delays based on an adjusted NEAT algorithm
PublikacjaA problem related to the development of an algorithm designed to find an architecture of artificial neural network used for black-box modelling of dynamic systems with time delays has been addressed in this paper. The proposed algorithm is based on a well-known NeuroEvolution of Augmenting Topologies (NEAT) algorithm. The NEAT algorithm has been adjusted by allowing additional connections within an artificial neural network and...
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Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models
PublikacjaDifferent computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C2H2 molecules. The computations are carried out at the static and static-plus-polarization levels for describing the interaction forces and the correlation–polarization contributions are found to be an essential component for the correct...
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Adiabatic potential energy curves of the KRb molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Simulations of wave propagation and attenuation in fields of colliding ice floes
Dane BadawczeThis dataset contains results of numerical smulations of sea ice-wave interactions, corresponding to laboratory experiments conducted at the Large Ice Model Basin (LIMB) at the Hamburg Ship Model Basin (HSVA) as part of the LS-WICE ("Loads on Structure and Waves in Ice"; https://zenodo.org/record/1067170#.XrLt_dhpxhE) project. THe simulations were conducted...
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Countries with the highest and the lowest electricity consumption per capita in 1998, kWh / c
Dane BadawczeFor several years, domestic electricity consumption has been growing (the average annual growth rate of electricity consumption for 2005-2010 is 2.75%). The increase in demand for electricity is related to the continuous development of the Polish economy, the enrichment of society and the growing, year by year, industrial production. It should be noted...
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Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule
Dane BadawczeAdiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...
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Phase separation in poly(butylene terephthalate)-based materials prepared by solid-state modification
PublikacjaThe morphology of a series of poly(butylene terephthalate) (PBT)/fatty acid dimer diol (FADD)-based copolyesters prepared by solid-state modi fi cation (SSM) was studied. It was shown that in copolyesters containing less than 10 wt% FADD two different phases, i.e. a PBT crystalline phase and a PBT-rich amorphous phase, are present. The FADD residues were more or less homogeneously distributed throughout the interlamellar regions....
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Multi-nodal PWR reactor model — Methodology proposition for power distribution coefficients calculation
PublikacjaIn the paper the multi-nodal Pressurized Water Reactor (PWR) model called Mann’s model is presented. This models is used for modelling purposes of the heat transfer from fuel to coolant in reactor core. The authors expand widely used in literature approach by defining additional coefficients for the heat transfer model. These parameters approximate the power generation distribution in the PWR reactor core according to the to the...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublikacjaIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublikacjaPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Preparation of Allyl Alcohol Oligomers Using Dipicolinate Oxovanadium(IV) Coordination Compound
PublikacjaCurrently, new precatalysts for olefin oligomerization are being sought in the group of vanadium(IV) complexes. Thus, the aim of our research was to examine the catalytic activity of the oxovanadium(IV) dipicolinate complex [VO(dipic)(H2O)2] 2 H2O (dipic = pyridine-2,6-dicarboxylate anion) in 2-propen-1-ol oligomerization as well as to characterize oligomerization products using matrix-assisted laser desorption/ionization–time-of-flight...
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Recurrent Neural Network Based Adaptive Variable-Order Fractional PID Controller for Small Modular Reactor Thermal Power Control
PublikacjaThis paper presents the synthesis of an adaptive PID type controller in which the variable-order fractional operators are used. Due to the implementation difficulties of fractional order operators, both with a fixed and variable order, on digital control platforms caused by the requirement of infinite memory resources, the fractional operators that are part of the discussed controller were approximated by recurrent neural networks...
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Improvement of opipramol base solubility by complexation with β-cyclodextrin
PublikacjaOpipramol (OPI), a tricyclic antidepressant and anxiolytic compound, is administered orally in the form of a dihydrochloride. Salt form of the drug has a higher solubility in water and hence bioavailability and stability. A similar effect can be achieved by closing the hydrophobic part of the drug molecule in the cyclodextrin cavity. The paper presents opipramol inclusion complexes with beta-cyclodextrin (β-CD) in 1:1 molar ratio....
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Structure-rheology relationship of fully bio-based linear polyester polyols for polyurethanes - Synthesis and investigation
PublikacjaThe synthesis of polyols from renewable substances as an alternative for petrochemical-based polyols play important matter in the polyurethane industry. In this work, the fully bio-based linear polyester polyols with different catalyst amounts were synthesized via two-step polycondensation method. The effect of various catalyst content on the structure and rheological behavior were established. Fourier Transform Infrared Spectroscopy,...
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Impedance and cyclic voltammetry studies of GPLA electrodes after laser ablation
Dane BadawczeThe 3D printed GPLA electrodes present a brand new opportunity for electrode material for electrochemical biosensors. In order for the electrodes to be considered viable for electroanalysis studies, the pretreatment procedure must be applied in order to etch PLA matrix and reveal graphene filler. The following dataset presents an approach towards such...
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Raman spectroscopy analysis of poly(lactic acid)-carbon black composite treated by femtosecond laser
Dane BadawczeThe dataset contains the Raman spectroscopy measurements of commercially available carbon black-filled poly(lactic acid) 3D printed electrodes after femtosecond laser ablation. These results were utilized in the manuscript published in Electrochimica Acta: 10.1016/j.electacta.2022.140288
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X-ray diffraction spectra of the NiCo2O4 modified by carbon
Dane BadawczeThis dataset comprises XRD results for NiCo2O4 modified with carbon, varying according to the amount of carbon. In this context, the XRD data provide insights into the crystalline structure and phase composition of the NiCo2O4 material as it is modified with varying quantities of carbon. This investigation is valuable for understanding how the presence...
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Energy, water detailed usage. Living lab testing for sustainable urban food-water-energy cycle.
Dane BadawczeData set contains detailed, continuous measurements of the usage of water and electrical energy (AC power) in an experimental facility set up in a scientific laboratory (Laboratorium im. B.Niemkiewicza) at the Faculty of Mechanical Engineering and Ocean Technology of the Gdansk University of Technology. The test bed was established in co-operation...
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A coarse‐grained approach to NMR ‐data‐assisted modeling of protein structures
PublikacjaThe ESCASA algorithm for analytical estimation of proton positions from coarse-grained geometry developed in our recent work has been implemented in modeling protein structures with the highly coarse-grained UNRES model of polypeptide chains (two sites per residue) and nuclear magnetic resonance (NMR) data. A penalty function with the shape of intersecting gorges was applied to treat ambiguous distance restraints, which automatically...
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An automatic selection of optimal recurrent neural network architecture for processes dynamics modelling purposes
PublikacjaA problem related to the development of algorithms designed to find the structure of artificial neural network used for behavioural (black-box) modelling of selected dynamic processes has been addressed in this paper. The research has included four original proposals of algorithms dedicated to neural network architecture search. Algorithms have been based on well-known optimisation techniques such as evolutionary algorithms and...
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LC-MS and LC-NMR as Complementary Techniques for the Determination of Pharmaceuticals in Dosage Formulations
PublikacjaPharmaceuticals contain not only pharmacologically active compounds but also a range of excipients. The danger exists that impurities may also be present in such drugs, which may adversely affect their efficacy and even endanger patient health and life. Monitoring the composition of pharmaceutical products is therefore essential. The trace amounts of such impurities in pharmaceuticals are often identified and determined with liquid...
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Energy, water detailed usage. Living lab testing for sustainable urban food-water-energy cycle. Jan. 2022
Dane BadawczeData set contains detailed, continuous measurements of the usage of water and electrical energy (AC power) in an experimental facility set up in a scientific laboratory (Laboratorium im. B.Niemkiewicza) at the Faculty of Mechanical Engineering and Ocean Technology of the Gdansk University of Technology. The test bed was established in co-operation...
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Energy, water detailed usage. Living lab testing for sustainable urban food-water-energy cycle. Dec. 2021
Dane BadawczeData set contains detailed, continuous measurements of the usage of water and electrical energy (AC power) in an experimental facility set up in a scientific laboratory (Laboratorium im. B.Niemkiewicza) at the Faculty of Mechanical Engineering and Ocean Technology of the Gdansk University of Technology. The test bed was established in co-operation...
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Chemical composition of La-Sr-Ce-Ni-Ti ceramics material measured by XPS method
Dane BadawczeLa-Sr-Ce-Ni-Ti (LSCNT) based ceramics sample was manufactured by standard solid state reaction.Prepared powder was pressed into pilled and sintered in a furnace in air atmosphere for 10h. Annealing temperature was 1200 Celsius degree. To calculate chemical composition and determine valence states of the elements, X-Ray photoemission spectroscopy (XPS)...
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Dane BadawczeThe 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 is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Phosphinophosphoranes: Mixed-Valent Phosphorus Compounds with Ambiphilic Properties
PublikacjaHerein, we present a simple synthesis of mixed-valent phosphinophosphoranes bearing three- and five-coordinate phosphorus centers. Compounds with phosphorus–phosphorus bonds were synthesized via a reaction of lithium phosphides RR′PLi with cat2PCl (cat = catecholate), whereas derivatives with methylene-linked phosphorus centers were obtained via a reaction of phosphanylmethanides RR′CH2Li with cat2PCl. The presence of accessible...
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Eco-Friendly Ether and Ester-Urethane Prepolymer: Structure, Processing and Properties
PublikacjaThis study concerns bio-based urethane prepolymers. The relationship between the chemical structure and the thermal and processing parameters of bio-based isocyanate-terminated ether and ester-urethane prepolymers was investigated. Bio-based prepolymers were obtained with the use of bio-monomers such as bio-based diisocyanate, bio-based polyether polyol or polyester polyols. In addition to their composition, the bio-based prepolymers...
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublikacjaGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
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Chemical investigation of the Al2O3 ultra-thin films
Dane BadawczeUltra-thin layers of oluminum oxide (Al2O3) were deposited by ALD method. Atomic layer deposition provides precise thickness control down to a single atomic layer. The precursors used were trimethylaluminum (Sigma-Aldrich) and purified water. The deposition of the atomic layer was carried out at 200 °C. Samples with a thickness of 2 and 8 nm of alumina...
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High resolution XPS analysis of BDD electrode functionalization steps towards SARS-CoV-2 detection
Dane BadawczeThis dataset contains the results of the high-resolution XPS analyses of a set of boron-doped diamond (BDD) electrodes after consecutive functionalization steps toward anchoring of a receptor capable of SARS-CoV-2 virus detection. The analysis was carried out in the binding energy range of C1s, N1s, O1s, Ni2p3/2. The measurements were carried out on...
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Technology of an adhesive silicone film as drug carrier in transdermal therapy I. Analytical methods used for characterization and design of the universal elastomer layers
PublikacjaSilicone polymers possess unique properties, which make them suitable for many different applications, for example in the pharmaceutical and medical industry. To create an adhesive silicone film, the appropriate silicone components have to be chosen first. From these components two layers were made: an adhesive elastomer applied on the skin, and a non-adhesive elastomer on the other side of the film. The aim of this study was...
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Novel fused pyran derivatives induce apoptosis and target cell cycle progression in anticancer efficacy against multiple cell lines.
PublikacjaNitrogen-based heterocycles such as pyrazole, imidazole, 1,2,4-triazole, benzimidazole, and benzotriazole substituted fused pyran derivatives (6a–e, 8a–e, 10a–e, 12a–e,&14a–e) have been synthesized and tested for their in vitro anticancer efficacies against MCF7, A549, and HCT116 cancer cell lines. Among the compounds, 6e, 14b, and 8c were identified as the most potent against MCF7, A549, and HCT116, with IC50 values of 12.46 2.72...
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Synthesis and characterization of novel renewable polyesters based on 2,5-furandicarboxylic acid and 2,3-butanediol
PublikacjaNovel polyesters from 2,5-furandicarboxylic acid or 2,5-dimethyl-furandicarboxylate and 2,3-butanediol have been synthesized via bulk polycondensation catalyzed by titanium (IV) n-butoxide, tin (IV) ethylhexanoate, or zirconium (IV) butoxide. The polymers were analyzed by size exclusion chromatography, nuclear magnetic resonance spectroscopy, Fourier transform infrared spectroscopy (FTIR), matrix-assisted laser ionization-desorption...
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To Survive in a CBRN Hostile Environment: Application of CAVE Automatic Virtual Environments in First Responder Training
PublikacjaThis paper is of a conceptual nature and focuses on the use of a specific virtual reality environment in civil-military training. We analyzed the didactic potential of so-called CAVE automatic virtual environments for First Responder training, a type of training that fills the gap between First Aid training and the training received by emergency medical technicians. Since real training involves live drills based on unexpected situations,...
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Analysis
PublikacjaNew food products and diverse formulations containing the regulated steviol glycoside(s) as well as Stevia extracts or Stevia leaves have been brought on the global market. The upcoming multitude of such food products, but also their falsification and adulteration, does have impact on food analysis. Robust high-throughput methods that cope with different food matrices are required for food control to ensure food safety. The analysis...
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Chromium Cluster Luminescence: Advancing Near‐Infrared Light‐Emitting Diode Design for Next‐Generation Broadband Compact Light Sources
Dane BadawczeIn modern technology devices, an energy-saving miniature near-infrared (NIR) light source plays a critical role in non-destructive, non-invasive sensing applications and further advancement of technology. This dataset reports the broadband NIR luminescence of Cr3+ clusters for designing phosphor-converted NIR light-emitting diodes as an alternative...
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Depth profile of the composition of 8 nm Al2O3 thin film
Dane Badawcze8 nm layer of aluminum oxide (Al2O3) was deposited by ALD method on a s. Atomic layer deposition provides precise thickness control down to a single atomic layer. The precursors used were trimethylaluminum (Sigma-Aldrich) and purified water. The deposition of the atomic layer was carried out at 200 °C. To investigate the profile of concenration of...
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Ocean mixed layer dynamics: high-resolution simulations of wind, wave and convective effects
Dane BadawczeThis dataset contains results of high-resolution numerical simulations of the ocean mixed layer (OML) forced by wind, waves and cooling from the atmosphere, i.e., under strongly turbulent, convective conditions. The goal is to provide detailed, three-dimensional information about OML circulation, turbulent kinetic energy, and temperature and salinity...
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The voltage on bus bars of the main switchboard of the ferry electrical power system during a layover at the port
Dane BadawczeThe dataset is part of the research results on the quality of supply voltage on bus bars of the main switchboard of the ship's electrical power system in different states of ship exploitation. The attached dataset contains the measurement results carried out onboard the ferry during a layover at the port.
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Succinite, Baltic Amber: A Chemical Masterpiece of Nature
PublikacjaSuccinite, Baltic amber, is one of the most appreciated fossil resins. Its beauty has fascinated people since prehistoric times. It is a substance, and also gemstone, whose uniqueness is due to its compelling, though still not fully understood, physicochemical nature. In this article, some facts about the physical and chemical properties of succinite in order to find an answer for questions about the unique properties of this resin,...
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Extractive detoxification of hydrolysates with simultaneous formation of deep eutectic solvents
PublikacjaThe hydrolysis of lignocellulosic biomass results in the production of so-called fermentation inhibitors, which reduce the efficiency of biohydrogen production. To increase the efficiency of hydrogen production, inhibitors should be removed from aqueous hydrolysate solutions before the fermentation process. This paper presents a new approach to the detoxification of hydrolysates with the simultaneous formation of in-situ deep eutectic...
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Preparation of Well-Compatibilized PP/PC Blends and Foams Thereof
PublikacjaThe performance of polypropylene-poly(ethylene brassylate) block and graft copolymers and a polypropylene-polycaprolactone graft copolymer as compatibilizers for polypropylene-rich polypropylene/bisphenol A polycarbonate (PP/PC, 80/20 wt/wt) blends was elucidated. The copolymers were synthesized either by metal-catalyzed ring-opening polymerization or transesterification of a presynthesized polyester, initiated by hydroxyl-functionalized...