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Wyniki wyszukiwania dla: TERSOFF POTENTIAL
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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
PublikacjaHigh 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
PublikacjaSinglwalled 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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Interaction of PDA monomers with Au
Dane BadawczeThis dataset contains supplementary information in the form of Electrostatic difference potential (EDP) map, density of states (DOS) spectra, and adsorption geometries of polydopamine PDA monomers on the Au surface. PDA was modelled either as the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries.
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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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Ewa Klugmann-Radziemska prof. dr hab.
OsobyEwa Klugmann-Radziemska ukończyła studia wyższe na kierunku fizyka na Uniwersytecie Gdańskim, a od roku 1996 związana jest z Politechniką Gdańską, kiedy to rozpoczęła studia doktoranckie. Obecnie jest profesorem na Wydziale Chemicznym Politechniki Gdańskiej, od roku 2006 kierownikiem Katedry Aparatury i Maszynoznawstwa Chemicznego. W latach 2008–2016 pełniła funkcję Prodziekana ds. współpracy i rozwoju, w latach 2016-2019 była...
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Piotr Konieczka prof. dr hab. inż.
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Do positrons measure atomic and molecular diameters?
PublikacjaWe 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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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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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
PublikacjaThis 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
PublikacjaThe 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
PublikacjaStan 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
PublikacjaZestaw 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
PublikacjaDue 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
PublikacjaIn 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
PublikacjaOwing 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
PublikacjaCoarse-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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Toxoplasma godnii recombinant chimeric antigens - IgM and IgG ELISAs - mouse serum samples
Dane BadawczeThis study presents an evaluation of tetravalent recombinant chimeric proteins containing fragments of the Toxoplasma gondii antigens, SAG2, SAG1, GRA1, GRA2, MIC1, MAG1, ROP1 and AMA1, as potential replacements of a the soluble, whole-cell tachyzoite lysate (TLA) used in serological assays. Recombinant chimeric proteins (SAG1-MIC1-MAG1-GRA2, SAG2-GRA1-ROP1-GRA2,...
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Case Study NEB Atlas / part I - 3D Models / Brunnshög, Lund
Dane BadawczeThe data presents the results of work on the analysis of contemporary neighbourhoods. The aim of this part of the research was to create a digital model - a simplified digital twin - for selected parts of housing estates already realised in various cities in Europe. This group presents a model for a fragment of the Brunnshög district in Lund, Sweden....
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Toxoplasma gondii recombinant chimeric antigens - IgG and IgM ELISAs - human serum samples
Dane BadawczeThis study presents an evaluation of tetravalent recombinant chimeric proteins containing fragments of the Toxoplasma gondii antigens, SAG1, SAG2, GRA1, GRA2, MIC1, MAG1, ROP1 and AMA1, as potential replacements of a the soluble, whole-cell tachyzoite lysate (TLA) used in serological assays. Recombinant chimeric proteins (SAG1-MIC1-MAG1-GRA2, SAG2-GRA1-ROP1-GRA2,...
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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
PublikacjaThe 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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Interactions of PDA tetramers with the Au surfaces
Dane BadawczeThis dataset contains electrostatic difference potential (EDP) maps, density of states (DOS) spectra, and adsorption geometries of cyclic tetramers on the Au surface. The real polydopamine was modelled either as the cyclic tetramers in the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries with all units being the same - either...
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Reliability of Pulse Measurements in Videoplethysmography
PublikacjaReliable, 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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Theoretical study of highly-excited states of KRb molecule
PublikacjaSemi-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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Study of the electrochemical stability of polypyrrole coating on iron in sodium salicylate aqueous solution
PublikacjaIn 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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Environmental degradation of Ti alloys in artificial saliva and a role of fluorides
PublikacjaThe 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 titanium alloy in artificial saliva
PublikacjaThe 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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Sławomir Milewski prof. dr hab. inż.
OsobySławomir Milewski, urodzony w 1955 r. w Pucku (woj. pomorskie), ukończył w 1979 r. studia magisterskie na kierunku Chemia, w specjalności Chemia i Technologia Organiczna, na Wydziale Chemicznym PG. Po ukończeniu Studium Doktoranckiego w 1984 r., został zatrudniony na macierzystym wydziale w Katedrze Technologii Leków i Biochemii, początkowo na stanowisku naukowo-technicznym, a od r. 1986 jako nauczyciel akademicki. W 1985 r. uzyskał...
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Fully enzymatic mediatorless fuel cell with efficient naphthylated carbon nanotube-laccase composite cathodes
PublikacjaAn 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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Neoplasm, uncertain whether benign or malignant - Female, 59 - Tissue image [5180730014262491]
Dane BadawczeThis is the histopathological image of THYROID GLAND tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Neoplasm, uncertain whether benign or malignant - Female, 59 - Tissue image [4270730007814081]
Dane BadawczeThis is the histopathological image of THYROID GLAND tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Biotrickling filtration of air polluted with hexane and cyclohexane: effects of trickling liquid modification with DES solutions
Dane BadawczeDataset presents selected parameters monitored during processes of biotrickling filtration of air polluted with hexane and cyclohexane.
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The Morphology, Structure, Mechanical Properties and Biocompatibility of Nanotubular Titania Coatings before and after Autoclaving Process
PublikacjaThe 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
PublikacjaIn 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
PublikacjaIn 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
PublikacjaModern 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
PublikacjaUnderstanding 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
PublikacjaUsability 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
PublikacjaReferring 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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Application of Electronic Nose to Ambient Air Quality Evaluation With Respect to Odour Nuisance in Vicinity of Municipal Landfills and Sewage Treatment
PublikacjaThis chapter contains information about application of the electronic nose type instruments to evaluation of ambient air odour quality connected with such sectors of human activity as municipal landfills or sewage treatment plants. The authors present potential sources of emission from these sectors, characterize the chemical compounds responsible for presence of unpleasant odours, describe the influence of those compounds on human...
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Place attachment, place identity and aesthetic appraisal of urban landscape
PublikacjaAs the aesthetic of the Polish cities became a topic of wider discussions, it is important to detect the potentialrole of human-place relations. Two studies (N = 185 & N = 196) were conducted to explore the relationship betweenplace attachment, place identity and appraisal of urban landscape. Satisfaction with urban aesthetic was predicted by twodimensions of place attachment (place inherited and place...
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Targeting shelterin proteins for cancer therapy.
PublikacjaAs a global health challenge, cancer prompts continuous exploration for innovative therapies that are also based on new targets. One promising avenue is targeting the shelterin protein complex, a safeguard for telomeres crucial in preventing DNA damage. The role of shelterin in modulating ataxia- telangiectasia mutated (ATM) and ataxia-telangiectasia and Rad3-related (ATR) kinases, key players in the DNA damage response (DDR),...
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Conversion of waste biomass into activated carbon and evaluation of environmental consequences using life cycle assessment
PublikacjaIn this article, activated carbon was produced from Lantana camara and olive trees by H3PO4 chemical activation. The prepared activated carbons were analyzed by characterizations such as scanning electron microscopy, energy-dispersive X-ray spectroscopy, Brunauer–Emmett–Teller, X-ray diffraction, thermogravimetric analysis, and Fourier transform infrared spectroscopy. H3PO4 is used as an activator agent to create an abundant pore...
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The luminescence study of Sr2−xSrxPN3:Eu2+ nitridophosphate.
Dane BadawczeIn this work, a series of Ca2−xSrxPN3:Eu2+ nitridophosphate phosphors through a solid-solution strategy involving a hot isostatic press was developed by collaborators from National Taiwan University. Unexpected dual emissions in the red and infrared regions are observed, different from previous research results. The unique change in red and near-infrared...