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Search results for: TERSOFF POTENTIAL
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Exsolution of Ni nanoparticles on the surface of cerium and nickel co-doped lanthanum strontium titanate as a new anodic layer for DIR-SOFC. Anti-coking potential and H2S poisoning resistance of the prepared material
PublicationThe aim of this study was to evaluate a new catalytic material for biogas fueled DIR-SOFC. This material was a perovskite-type SrTiO3 doped with La, Ce and Ni of a general formula La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-σ (LSCNT). Additional preparation steps were undertaken to promote a nickel exsolution process. Heat post-treatment of powders in a humidified H2 resulted in an intensive growth of nickel nanoparticles (NPs) while the temperature...
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Oscylacje różnicy potencjału elektrochemicznego między fazami oscylatora z membraną ciekłą zawierającego bromek heksadecylotrimetyloamoniowy.Oscyllations of electrochemical potential difference between phases of liquid membrane oscillator containing heksadecyltrimethylammonium bromide.
PublicationBadano zmiany różnicy potencjału elektrochemicznego między fazami wodnymi oscylatora z membraną ciekłą zawierającego bromek heksadecylotrimetyloamoniowy przy zastosowaniu mikroelektrod Ag/AgCl/Cl. Stwierdzono, iż główny udział do różnicy potencjału elektrochemicznego między fazami wodnymi, wnoszą różnice potencjału między odpowiednią faza wodną i membraną ciekłą. Wartości obliczone z poszczególnych składowych są w bardzo dobrej...
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. IV. Pairs of Different Hydrophobic Side Chains
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Estimating the pollution characteristics and health risks of potentially toxic metal(loid)s in urban-industrial soils in the Indus basin, Pakistan
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Characterizing pollution indices and children health risk assessment of potentially toxic metal(oid)s in school dust of Lahore, Pakistan
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Systematic investigation on combustion characteristics and emission-reduction mechanism of potentially toxic elements in biomass- and biochar-coal co-combustion systems
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Assessment of potentially cutting GHG emissions from shipping in relation to energy consumption trends using Fuzzy Analytic Hierarchy Process
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The 41Σ+ electronic state of LiCs molecule
PublicationThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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Evaluation of floor-wise pollution status and deposition behavior of potentially toxic elements and nanoparticles in air conditioner dust during urbanistic development
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Investigating the uptake and acquisition of potentially toxic elements in plants and health risks associated with the addition of fresh biowaste amendments to industrially contaminated soil
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Pollution characteristics and human health risks of potentially (eco)toxic elements (PTEs) in road dust from metropolitan area of Hefei, China
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Chromatographic analysis of extracts isolated from different poplar species as potential inhibitors of enzymatic hydrolysis Analiza chromatograficzna substancji ekstrakcyjnych pozyskanych z różnych odmian topoli jako potencjalnych inhibitorów hydrolizy enzymatycznej
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Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublicationIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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Synthesis, molecular structure, and metabolic stability of new series of N' -(2-alkylthio-4-chloro-5-methylbenzenesulfonyl)-1-(5-phenyl-1 H -pyrazol-1-yl)amidine as potential anti-cancer agents
PublicationA series of new N'-(2-alkylthio-4-chloro-5-methylbenzenesulfonyl)-1-(5-phenyl-1H-pyrazol-1-yl)amidine derivatives have been synthesized and evaluated in vitro by MTT assays for their antiproliferative activity against cell lines of colon cancer HCT-116, cervical cancer HeLa and breast cancer MCF-7. The studied compounds display selective activity mainly against HCT-116 and HeLa cells. Thus, five compounds show selective cytotoxic...
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A critical review on biochar-assisted free radicals mediated redox reactions influencing transformation of potentially toxic metals: Occurrence, formation, and environmental applications
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Morpho-chemical characterization and source apportionment of potentially toxic metal(oid)s from school dust of second largest populous city of Pakistan
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Method development and validation for optimized separation of quercetin derivatives in selected Potentilla species using high-performance thin-layer chromatography photodensitometry method
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Concentration of Potentially Bioactive Compounds in Italian Extra Virgin Olive Oils from Various Sources by Using LC-MS and Multivariate Data Analysis
PublicationHigh quality extra virgin olive oils represent an optimal source of nutraceuticals. The European Union (EU) is the world’s leading olive oil producer, with the Mediterranean region as the main contributor. This makes the EU the greatest exporter and consumer of olive oil in the world. However, small olive oil producers also contribute to olive oil production. Beneficial effects on human health of extra virgin olive oil are well...
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Reply to “Comment on ‘Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions'” by B. P. van Eijck and J. Kroon
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Arylated carbon nanotubes for biobatteries and biofuel cells
PublicationSinglwalled carbon nanotubes (swcnts)covalently phenylated, napthylated or terphenylated were used for the construction of cathodes in a biobattery and in a biofuel cell. zn is the anode in the biobaterry and single-walled carbon nanotubes are covalently modified with glucose oxidase/catalase (swcnt-gox/cat) and the biofuel cell anode. the cell parameters were determined and the potentials of each of the electrodes under cell working...
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A. Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease(2020). Focused on analysis of the Medicinal plants that have potential therapeutic ability against COVID-19.
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Do positrons measure atomic and molecular diameters?
PublicationWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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Comparative effects of biochar-nanosheets and conventional organic-amendments on health risks abatement of potentially toxic elements via consumption of wheat grown on industrially contaminated-soil
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Evaluation of potentially toxic elements’ (PTEs) vertical distribution in sediments of Gafsa–Metlaoui mining basin (Southwestern Tunisia) using geochemical and multivariate statistical analysis approaches
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Direct-Ultrasonic Assisted Microextraction Coupled with RTL-GC-FID/GC-MS as a Future Standard Procedure for Monitoring 26 potentially Allergenic Fragrances in Water Samples
PublicationThis research topic grew up as a result of awareness of constant anthropogenic and natural input to the environment constituents of personal care products (PCPs) residues. This group of emerging pollutants encompasses a wide range of chemicals, including potentially allergenic fragrance compounds. The aim of the present study was to investigate presence of 26 fragrance allergens in water samples. Simple and rapid methodology based...
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Tetracycline and ampicillin resistance of Escherichia coli strains of surface water origin: the potential for horizontal transfer of resistance genes = Oporność na tetracyklinę i ampicylinę szczepów Escherichia Coli wyizolowanych z wody powierzchniowej : możliwość horyzontalnego przenoszenia genów oporności
PublicationThe aim of this preliminary study was to assess the occurrence and molecular diversity of tetracycline and ampicillin resistance genes carried by Escherichia coli present in surface water. Bacterial strains were isolated from two watercourses (the Reda River and the Oliwski Stream) that influence the quality of coastal waters in the Gdańsk Bay (Northern Poland) by direct discharge. The bacterial drug susceptibility, tested against...
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POTENTIAL APPLICATIONS OF ELECTRONIC NOSE BASED ON ULTRA FAST GAS CHROMATOGRAPHY TO DISTINGUISH ALCOHOLIC BEVERAGES MADE OF GRAIN = POTENCJALNE MOŻLIWOŚCI ZASTOSOWANIA ELEKTRONICZNEGO NOSA OPARTEGO NA ULTRA SZYBKIEJ CHROMATOGRAFII GAZOWEJ DO ODRÓŻNIANIA NAPOJÓW SPIRYTUSOWYCH POCHODZENIA ZBOŻOWEGO
PublicationStan środowiska a zwłaszcza powietrza ma wpływ na wiele aspektów życia, m in. na jakość produktów spożywczych. Z tego względu niezwykle ważne jest monitorowanie stanu środowiska, które odbywa się za pomocą wielu technik analitycznych. Jedną z nich jest elektroniczny nos. Pierwotnie elektroniczny nos był wykorzystywany tylko do badania uciążliwości zapachowej powietrza. Obecnie technika ta wykorzystywana jest również do monitorowania...
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Toward a universal Embedded-Atom Method: II. A set of transferable denisty and dimmer referenced embedding energy functions for all elements of the periodic table as tool for removing two gauge degrees of freedom in EAM potentials
PublicationZestaw kluczowych właściwości homodwuatomowych cząsteczek o Z ≤ 103 (równowagowa odległość między atomami re, energia dysocjacji DO, Liczba falowa drgań ωe) zostały zestawione na bazie dostępnych danych eksperymantalnych oraz obliczeń za pomocą teorii funkcjonałów gęstości elektronowej B3LYP/SBKJC.
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Influence of biochar produced from negative pressure-induced carbonization on transformation of potentially toxic metal(loid)s concerning plant physiological characteristics in industrially contaminated soil
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Application of advanced spectroscopic methods in the assessment of the leachability degree of hazardous elements from the matrix of cellular concretea
PublicationDue to its structure, autoclaved cellular concrete exhibits good insulating properties with relatively high compressive strength values. It is increasingly used in construction because of its economic attractiveness. Autoclaved cellular concrete is mainly used in interior structure layers, and therefore its potential exposure to heavy metal leaching from the matrix may be related to the presence of a high pH medium from other materials...
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The influence of polarization of titania nanotubes modified by a hybrid system made of a conducting polymer PEDOT and Prussian Blue redox network on the Raman spectroscopy response and photoelectrochemical properties
PublicationIn this work we show the impact of applied potential on network vibrations and photoelectrochemical properties of a composite material containing hydrogenated titania nanotubes and poly (3,4-ethylenedioxythiophene) with iron hexacyanoferrate (H-TiO2/pEDOT:Fehcf) acting as a redox centre. For this purpose, Raman spectroscopy measurements under the working electrode (WE) polarization were carried out, allowing investigation of changes...
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Nano-engineered diamond-based materials for supercapacitor electrodes: A review
PublicationOwing to the popularity of carbon-based supercapacitors, diamond has also been examined as a potential candidate with unique advantages such as a wide electrochemical potential window and stable capacitive behavior in both aqueous and non-aqueous electrolytes. Moreover, its chemical stability in harsh environments at extreme applied potential and current provides rare opportunities for designing new supercapacitors. Owing to the...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublicationThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Reliability of Pulse Measurements in Videoplethysmography
PublicationReliable, remote pulse rate measurement is potentially very important for medical diagnostics and screening. In this paper the Videoplethysmography was analyzed especially to verify the possible use of signals obtained for the YUV color model in order to estimate the pulse rate, to examine what is the best pulse estimation method for short video sequences and finally, to analyze how potential PPG-signals can be distinguished from...
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Study of the electrochemical stability of polypyrrole coating on iron in sodium salicylate aqueous solution
PublicationIn this work electrochemical stability of optimized PPy film on iron in aqueous solution of sodium salicylate is studied. The main drawback of conducting polymers is their possibility to undergo an irreversible degradation (overoxidation). The overoxidized polymers lose their properties, for example, conductivity and redox activity, what excludes them from some practical applications. This study demonstrates that lowering the concentration...
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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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Environmental degradation of titanium alloy in artificial saliva
PublicationThe titanium and its alloys are potentially prone to hydrogen embrittlement, including those proposed for dental implants. The research has been aimed to assess a susceptibility to environment-enhanced degradation of the Ti-13Zr-13Nb alloy in artificial saliva with or without hydrofluoric acid, subject or not to cathodic polarisation. The results have shown that even if artificial saliva is safe environment, both cathodic polarization...
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Environmental degradation of Ti alloys in artificial saliva and a role of fluorides
PublicationThe titanium and its alloys are potentially prone to hydrogen embrittlement, including those proposed for dental implants. The research has been aimed to assess a susceptibility to environment-enhanced degradation of the Ti-13Zr-13Nb alloy in artificial saliva with or without hydrofluoric acid, subject or not to cathodic polarisation. The results have shown that even if artificial saliva is safe environment, both cathodic polarization...
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Development of a Control System for an Autonomous Seaplane
PublicationSelf-driving vehicles, also branded as driverless vehicles, autonomous vehicles, or robotic vehicles, are transport systems that can operate with a reduced human impact or even with any human input at all. The content of the present paper is limited to three types of potential applications: Unmanned Surface Vehicles (USVs), Autonomous Underwater Vehicles (AUVs) and Unmanned Aerial Vehicles (UAV). We set our particular focus on...
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Fully enzymatic mediatorless fuel cell with efficient naphthylated carbon nanotube-laccase composite cathodes
PublicationAn efficient, mediator-free enzymatic glucose/O2 biofuel cell with an oxygen intensive anode based on glucose dehydrogenase is presented. In the device,the power of the biofuel cell and electrode potentials of each of the enzymatic electrodes were monitored in parallel under the biofuel cell working conditions. The carbon nanotube composite biocathode demonstrates an almost constant electrode potential vs. saturated calomel electrode...
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The Morphology, Structure, Mechanical Properties and Biocompatibility of Nanotubular Titania Coatings before and after Autoclaving Process
PublicationThe autoclaving process is one of the sterilization procedures of implantable devices. Therefore, it is important to assess the impact of hot steam at high pressure on the morphology, structure, and properties of implants modified by nanocomposite coatings. In our works, we focused on studies on amorphous titania nanotubes produced by titanium alloy (Ti6Al4V) electrochemical oxidation in the potential range 5–60 V. Half of the...
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Assessing groundwater vulnerability to sea water intrusion in the coastline of the inner Puck Bay using GALDIT method
PublicationIn this research, GALDIT method was used to assess seawater intrusion in the coastal aquifer of the inner Puck Bay (Southern Baltic Sea). The impact of potential sea-level rise on groundwater vulnerability for years 2081-2100 was also considered. The study area was categorized into three classes of vulnerability: low, moderate and high. The most vulnerable area is the Hel Peninsula with northern part of the Kashubian Coastland....
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Assessing groundwater vulnerability to sea water intrusion in the coastline of the inner Puck Bay using GALDIT method
PublicationIn this research, GALDIT method was used to assess seawater intrusion in the coastal aquifer of the inner Puck Bay (Southern Baltic Sea). The impact of potential sea-level rise on groundwater vulnerability for years 2081-2100 was also considered. The study area was categorized into three classes of vulnerability: low, moderate and high. The most vulnerable area is the Hel Peninsula with northern part of the Kashubian Coastland....
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Comprehensive stabilization of all streams of solid residues formed during sewage sludge thermal treatment – Case study
PublicationModern wastewater treatment plants are currently struggling with the problem of processing and ecological management of sewage sludge. Thermal utilization is a frequently used practice of excess sludge utilization especially in large wastewater treatment plants, which seems to be a quite promising concept. However, during thermal treatment, fractions of ashes and dusts are generated. Such wastes, especially the dust fraction, can...
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Continuum contact model for friction between graphene sheets that accounts for surface anisotropy and curvature
PublicationUnderstanding the interaction mechanics between graphene layers and co-axial carbon nanotubes (CNTs) is essential for modeling graphene and CNT-based nanoelectromechanical systems. This work proposes a new continuum contact model to study interlayer interactions between curved graphene sheets. The continuum model is calibrated and validated using molecular dynamics (MD) simulations. These are carried out employing the reactive...
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Time evolution of Electrochemical Impedance spectra of cathodically protected steel in artificial seawater
PublicationUsability of Electrochemical Impedance Spectroscopy data for better cathodic protection control was investigated. Carbon steel – S235JR2 grade specimen were exposed in artificial seawater environment. Samples were polarized and their potentials corresponded to four different cathodic protection degrees. Time evolution of Electrochemical Impedance spectra was investigated. Goodness of fit function (X2) was analysed in terms of proper...
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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...