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Search results for: cross-correlation
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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A new construction of shell-and-tube heat exchanger with impinging jets and minichannels technologies for heat recovery from gases – experimental analysis
PublicationA dynamic development of technologies allowing waste heat utilization is observed in a correspondence with a pro-ecological approach of the zero waste idea. Such approach becomes the most demanding in the area of low-temperature was heat sources, especially gaseous media. Till now, they were usually not utilized due to unfavorable thermal conditions and high costs. Therefore, the zero waste approach directs research on techniques...
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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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Sensitivity of the Baltic Sea level prediction to spatial model resolution
Publicationhe three-dimensional hydrodynamic model of the Baltic Sea (M3D) and...
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Model studies to identify input parameters of an algorithm controlling electric supply/consumption process by underground iron ore enterprises
PublicationPurpose is the development of the research format of a mathematical model to select and assess input parameters of an algorithm controlling distribution of electric energy flows in the monitoring structure of electricity supply/ consumption by using equipment of mining enterprises engaged in underground iron ore raw materials extraction. Methods. The analytical research involved a theory of random processes adapted to the real...
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Effect of long-term cold storage on physicochemical attributes and bioactive components of kiwi fruit cultivars
PublicationVarious kiwi fruit cultivars, bred in Korea, were kept in cold storage for 8–24 weeks for possible increase of their quality. Firmness significantly decreased at initial time in all cultivars.The rate of softeningwas the slowest in “Hayward”, followed by “Hort16A”, “Haenam”, “Daheung”, “Bidan”, “Hwamei”, and “SKK 12”. Sensory value increased with decreasing of firmness. Soluble solids content increased with storage time while acidity gradually...
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Economic Vitality of Polish Suburbs
PublicationFor over 25 years, Poland has been undergoing major political, social and economic transformations. The country's system changed from a planned economy to a free-market, neo-liberal one. The effects of these changes are visible on several levels, including the field of urban planning, where they manifested themselves as the birth of the suburbanization process. In the field of economics, it could be noticed that since 1989, the...
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Peptide Permeases in Candida albicans
PublicationAims: The aim of this work was to characterize oligopeptide uptake in Candida albicans mutants in which the genes encoding putative peptide permeases were selectively disrupted. Initial velocities of transport of model oligopeptides, (Ala)2, (Ala)3, (Ala)4, and sensitivity of mutants to antifungal oligopeptides containing N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoic acid (FMDP) were determined and compared to those of the wild-type...
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Phytoavailability of potentially toxic elements from industrially contaminated soils to wild grass
PublicationTopsoil and grass samples from 14 sites located in different distances from three copper mining factories and a copper smelter were collected in Srednogorie, Bulgaria. The paper discusses results of studies on the mobility of potentially toxic elements (As, Cd, Cr, Cu, Mn, Ni, Pb, Zn) from contaminated soils to wild grass Cynodon dactylon in terms of transfer (TF: soil to plant) and phytoavailability (PF: EDTA (ethylenediaminetetraacetic...
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Concentrations and loads of DOC, phenols and aldehydes in a proglacial arctic river in relation to hydro-meteorological conditions. A case study from the southern margin of the Bellsund Fjord – SW Spitsbergen
PublicationClimate warming accelerates the melting and thawing of cryosphere components. Therefore, it favours the release of contaminants stored in High-Arctic glaciers for many years. The rate of land-based glacier retreat is of particular importance for the hydrological regime of glacial rivers, but also for the chemical composition of their waters. In this study, we examined 84 surface water samples collected during a period of 42 days...
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Experimental and theoretical study of a vertical tube in shell storage unit with biodegradable PCM for low temperature thermal energy storage applications
PublicationThis article presents the experimental investigations of the coconut oil-based TES module for HVAC applications in the ambient and-sub ambient temperature range. To properly study this problem modular experimental module and test loop were developed. Special attention has been paid to study the physical mechanism of the melting/solidification process for natural substance (coconut oil) which has perspectives to be used in thermal...
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Molecularly targeted nanoparticles: an emerging tool for evaluation of expression of the receptor for advanced glycation end products in a murine model of peripheral artery disease
PublicationAbstract Background: Molecular imaging with molecularly targeted probes is a powerful tool for studying the spatio-temporal interactions between complex biological processes. The pivotal role of the receptor for advanced glycation end products (RAGE) in numerous pathological processes, aroused the demand for RAGE targeted imaging in various diseases. In the study, we evaluated the use of a diagnostic imaging agent for RAGE quantification...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublicationEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Efficiency of the Education System (Primary, Secondary and Tertiary) in Particular Voivodeships of Poland
PublicationThe reform of the Polish education system (both lower and higher education) that was carried out in recent years has shown the need to improve the efficiency of schools. Therefore, it is reasonable to analyse and evaluate the efficiency of educational centres...
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Structural properties of hydration shell around various conformations of simple polypeptides
PublicationIn this paper we investigate structural properties of water within the solvation shell around the peptide core created by a well-defined conformation of polypeptide chain. The following secondary structures are investigated: linear (straight chain), and three helices PII (polyproline-like), 310, and α. We propose using the two-particle contribution to entropy as a rational measure of the water structural ordering within the solvation...