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Search results for: DMT
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A novel (Ti/Ce)UiO-X MOFs@TiO2 heterojunction for enhanced photocatalytic performance: Boosting via Ce4+/Ce3+ and Ti4+/Ti3+ redox mediators
PublicationTitanium-substituted cerium-oxo-based UiO MOFs with terephthalate linkers modified by various groups (–Br, –NH2, –NO2) or their derivatives (N-heterocyclic or biphenyl groups) were combined with titanium dioxide in a multistep route to obtain a core-shell-like architecture. DFT simulations showed that Ce- and bimetallic Ti/Ce- MOFs exhibited different charge compensation. Extended characterization revealed the formation of heterojunctions between...
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Electrochemical synthesis of 2D copper coordination-polymers: Layer-stacking deviation induced by the solvent and its effect on the adsorptive properties
PublicationA 2D Cu-based Metal-Organic Framework (MOF), namely copper-terephthalate (Cu(1,4-BDC)), was successfully synthesized by electrochemical method for effective methylene blue (MB) sorption from aqueous solutions. The composition, morphology, and the presence of functional groups in the obtained material were verified by Fourier Transform Infrared spectroscopy (FTIR), Powder X-Ray Diffraction (PXRD), Thermal (TGA), and Elemental (EA)...
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Wpływ kolejności dozowania surowców oraz sił ścinających na właściwości mieszanin polietylen dużej gęstości/miał gumowy, wytwarzanych przy użyciu współbieżnej wytłaczarki dwuślimakowej
PublicationKompozycje termoplastyczne polietylenu dużej gęstości (PE-HD) z udziałem 50 % mas. miału gumowego (GTR), wytwarzano przy użyciu współbieżnej wytłaczarki dwuślimakowej. Scharakteryzowano wpływ kolejności dozowania surowców oraz sił ścinających generowanych podczas intensywnego mieszania na parametry pracy wytłaczarki, wartości masowego wskaźnika szybkości płynięcia, statyczne właściwości mechaniczne (wytrzymałość na rozciąganie,...
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Thermostability and photophysical properties of mixed-ligand carboxylate/benzimidazole Zn(II)-coordination polymers
PublicationThe reaction between Zn(NO3)2*6H2O or Zn(CH3COO)2*2H2O and isophthalic acid (1,3-H2bdc) in the presence of benzimidazole (Hbzim) in dimethylformamide (DMF)/ethanol (EtOH)/H2O solvent mixture at room temperature yielded two structurally different coordination polymers: [Zn2(1,3-bdc)2(Hbzim)2] (1) and [Zn2(1,3-bdc)(bzim)2] (2). (1) is a 2D-layered framework with a molecule of benzimidazole coordinated to the Zn center, whereas (2)...
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Nierówności płacowe w Unii Europejskiej w świetle nowych danych panelowych WIOD (World Input Output Database)
PublicationW niniejszym artykule przedstawiłyśmy analizę dotyczącą ewolucji nierówności płacowych występujących pomiędzy krajami UE27 w obrębie 13 działów przetwórstwa przemysłowego w latach 1995-2009. Pokazane zostały możliwości rozszerzenia istniejących analiz procesu zbieżności płac (konwergencji płac) o aspekty związane ze zmianami w strukturze handlu, w szczególności dotyczące wzrostu znaczenia handlu dobrami pośrednimi oraz międzynarodowej...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Otrzymywanie i charakterystyka nanocząstek o właściwościach biobójczych oraz fotokatalitycznych
PublicationGłównym celem niniejszej pracy było opracowanie nowej metody otrzymywania nanokompozytów ditlenku tytanu modyfikowanych nanocząstkami metali, wykazujących aktywność biobójczą oraz fotokatalityczną. Dla otrzymanych nanokompozytów Ag/TiO2, Au/TiO2, Ag/Cu-TiO2, Ag/Au-TiO2 zbadano aktywność fotokatalityczną w reakcji degradacji fenolu (Co= 0,21 mmol/dm3) w roztworze wodnym, w obecności światła widzialnego. Otrzymane nanocząstki scharakteryzowano...
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Reactive imines: Addition of 2-aminopyrimidine to the imine bond and isolation of the aminal from the equilibrium mixture aminal/imine
PublicationThe reaction between o-vanillin and 2-aminopyrimidine leads to the formation of a single crystalline product: aminal, 1, which results from the reaction of the initially formed imine with 2-aminopyrimidine. The reaction was followed by the NMR spectroscopy. VT NMR studies prove that in solution two major species are observed: aminal and imine and their ratio depends on the time or/and temperature with the imine content increasing...
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Badania i opis zjawisk nowego typoszeregu silników hydraulicznych satelitowych z kompensacją luzów.
PublicationW referacie przedstawiono budowę, działanie i opis zjawisk nowego typoszeregu silników hydraulicznych satelitowych, w których zastosowano kompensację luzów osiowych w celu ograniczenia przecieków przez szczeliny komór roboczych. Typoszereg tych silników opracowany przez firmę Projektowanie Maszyn inż. Bohdana Sieniawskiego obejmuje 13 wielkości chłonności na obrót wału w zakresie od 0,4 do 6,3 dm3/obr. Prace badawcze nad tymi silnikami,...
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Analiza spostrzeżeń podczas audytów w przedsiębiorstwach z branży spożywczej
PublicationAnalizowano dane z 54 przedsiębiorstw potwierdzających zgodność z wdrożonym systemem ISO 22000 w latach 2005–2013 przez jednostkę certyfikującą DNV GL–BA. Przedstawiono najczęściej spotykane kategorie niezgodności stwierdzane podczas audytów certyfikujących w przedsiębiorstwach należących do łańcucha żywnościowego. Przeanalizowano występujące problemy wpływające na bezpieczeństwo żywności podczas procesu produkcyjnego. Obliczono...
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Badania nad wykorzystaniem fotokatalizatorów WO3/TiO2 do degradacji wybranych zanieczyszczeń organicznych
PublicationW dysertacji skupiono się na: preparatyce fotokatalizatorów WO3/TiO2, weryfikacji efektywności działania kompozytów w kierunku fotokatalitycznego usuwania zanieczyszczeń oraz analizie wyników pod kątem zaprojektowania i skonstruowania fotoreaktora wyposażonego w sterowane źródło światła LED do fotokatalitycznej degradacji zanieczyszczeń. Fotokatalizatory otrzymano łącząc dwie metody preparatyki – zol-żel i hydrotermalną. Otrzymano...
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Bio-Based Polyurethane Networks Derived from Liquefied Sawdust
PublicationThe utilization of forestry waste resources in the production of polyurethane resins is a promising green alternative to the use of unsustainable resources. Liquefaction of wood-based biomass gives polyols with properties depending on the reagents used. In this article, the liquefaction of forestry wastes, including sawdust, in solvents such as glycerol and polyethylene glycol was investigated. The liquefaction process was carried...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublicationThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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An unusual four-nuclear Pb(II)-pyrrole-2-carboxylato polymer: The effect of the lone pair and non-covalent interactions on the supramolecular assembly and fluorescence properties
PublicationThe reaction of Pb(NO3)2 with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)8(H2O)]n, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb3 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest...
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TiO2 photoactivity in vis and UV light: The influence of calcination temperature and surface properties
PublicationPrzygotowano serię fotokatalizatorów w postaci tlenku tytanu (IV) kalcynowanych w różnych temperaturach od 350 do 750˚C. Charakterystyka fotokatalizatorów za pomocą metod XRD, UV-Vis/DRS, FTIR, XPS, BET oraz BJH wykazała, że próbka TiO2 aktywna w świetle widzialnym posiadała strukturę anatazu, powierzchnię właściwą ok. 200 m2/g, absorbowała światło o długości fali λ>400 nm oraz zawierała 10,1 % at. węgla (wiązanie C-C). Aktywność...
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Solubility Characteristics of Acetaminophen and Phenacetin in Binary Mixtures of Aqueous Organic Solvents: Experimental and Deep Machine Learning Screening of Green Dissolution Media
PublicationThe solubility of active pharmaceutical ingredients is a mandatory physicochemical characteristic in pharmaceutical practice. However, the number of potential solvents and their mixtures prevents direct measurements of all possible combinations for finding environmentally friendly, operational and cost-effective solubilizers. That is why support from theoretical screening seems to be valuable. Here, a collection of acetaminophen...
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Superconductivity in a breathing kagome metals ROs2 (R = Sc, Y, Lu)
PublicationWe have successfully synthesized three osmium-based hexagonal Laves compounds ROs2 (R = Sc, Y, Lu), and discussed their physical properties. LeBail refinement of pXRD data confirms that all compounds crystallize in the hexagonal centrosymmetric MgZn2- type structure (P63/mmc, No. 194). The refined lattice parameters are a = b = 5.1791(1) Å and c = 8.4841(2) Å for ScOs2, a = b = 5.2571(3) Å and c = 8.6613(2) Å for LuOs2 and a =...
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Ultrasound-Assisted Dispersive Liquid-Liquid Microextraction Using Deep Eutectic Solvents (DESs) for Neutral Red Dye Spectrophotometric Determination
PublicationDeep eutectic solvents (DES), which have low toxicity and are low cost, biodegradable, and easily synthesized, were used for the extraction of neutral red (NR) dye before its spectrophotometric analysis. DES, containing choline chloride as a hydrogen bond acceptor and phenol as a hydrogen bond donor with a molar ratio of 1:2, was used for the extraction of NR dye from aqueous media. The possible interaction of different DESs with...
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New LED photoreactor with modulated UV–vis light source for efficient degradation of toluene over WO3/TiO2 photocatalyst
PublicationThe efficiencies of prepared WO3/TiO2 photocatalysts with varying amounts of WO3 were evaluated for gas-phase photocatalytic degradation of toluene. The obtained results revealed that the best photocatalytic properties were characteristic for samples calcined at 500ºC, which can be associated with high crystalline phase content (> 97%) and favourable BET surface area. The photocatalytic degradation tests were performed in two photoreactors...
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Interannual Variability of the GNSS Precipitable Water Vapor in the Global Tropics
PublicationThis paper addresses the subject of inter-annual variability of the tropical precipitable water vapor (PWV) derived from 18 years of global navigation satellite system (GNSS) observations. Non-linear trends of retrieved GNSS PWV were investigated using the singular spectrum analysis (SSA) along with various climate indices. For most of the analyzed stations (~49%) the GNSS PWV anomaly was related to the El Niño Southern Oscillation...
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Phosphanylphosphido and phosphanylphosphinidene complexes of zirconium(IV) supported by bidentate N,N ligands
PublicationPhosphanylphosphido complexes of zirconium, [NacNacZrCl2(η2-R2P–PSiMe3)] (R = t-Bu, i-Pr), were synthesized in the reaction of R2P–P(SiMe3)Li·nTHF (R = t-Bu, i-Pr) with a β-diketiminate complex, [NacNacZrCl3], in toluene. Elimination of Me3SiCl from [NacNacZrCl2(η2-R2P–PSiMe3)] provided the phosphanylphosphinidene complexes [NacNacZrCl(η2-R2P–P)] (R = t-Bu, i-Pr). Moreover, the reaction of [NacNacZrCl2(η2-R2P–PSiMe3)] with R2P–P(SiMe3)Li·nTHF...
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Vibrational spectroscopic studies of N,N'-dimethylpropyleneurea-water system: Affected solvent spectra and factor analysis
PublicationZmierzono widma FT-IR układu N,N'-dimetylopropylenomocznik (DMPU) - woda w całym zakresie składów w zakresie 4000-500 cm-1 przy użyciu techniki całkowitego wewnętrznego odbicia (ATR). Hydratacja DMPU została dodatkowo zbadana przy pomocy transmisyjnej spektroskopii FT-IR izotopowo rozcieńczonej HDO w H2O. Widma zanalizowano przy użyciu ilościowej wersji metody widm różnicowych, prowadzącej do wyizolowania widma rozpuszczalnika...
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PRELIMINARY RESULTS FROM APPLICATION PHOSLOCK® TO REMOVE PHOSPHORUS COMPOUNDS FROM WASTEWATER
PublicationThe aim of the study is to assess the removal effectiveness of phosphorus compoundsby using lanthanum-modified bentonite. This material was produced by the Australian company Phoslock® Water Solutions Pty Ltd. According to the company, Phoslock® has substantial capacity to bound phosphate anions. The investigation was carried out in steady conditions in laboratory model with beakers. The results of the study are related to the...
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Structural analysis and physico-chemical characterization of mononuclear manganese(II) and polynuclear copper(II) complexes with pyridine-based alcohol
PublicationTwo novel manganese(II) and copper(II) complexes, mononuclear [Mn(H2O)2(2-(CH2)2OHpy)2](NO3)2 (1) and polynuclear [Cu(SO4)(2-(CH2)2OHpy)2]n (2), based on 2-(hydroxyethyl)pyridine (2-(CH2)2OHpy) were synthesised and fully characterised using X-ray structure analysis as well as spectroscopic, magnetic and thermal methods. Both central metal ions Mn(1) and Cu(1) are coordinated by two N,O-donor 2-(CH2)2OHpy ligands and possess an...
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Morphology, Mechanical and Thermal Properties of Thermoplastic Polyurethane Containing Reduced Graphene Oxide and Graphene Nanoplatelets
PublicationPolyurethane/graphene nanocomposites were synthesized using commercial thermoplastic polyurethane (TPU, Apilon 52DE55), and two types of graphene derivatives: graphene nanoplatelets (GNP) and reduced graphene oxide (RGO). Fourier Transformation Infrared Spectroscopy Fourier Transformation Infrared Spectroscopy (FTIR) spectroscopy, TEM, and SEM microscopy and XRD techniques were used to chemically and structurally characterize GNP...
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Texture or Linker? Competitive Patterning of Receptor Assembly toward Ultra-Sensitive Impedimetric Detection of Viral Species at Gold-Nanotextured Titanium Surfaces
PublicationIn this work, we study the electrodes with a periodic matrix of gold particles pattered by titanium dimples and modified by 3-mercaptopropionic acid (MPA) followed by CD147 receptor grafting for specific impedimetric detection of SARS-CoV-2 viral spike proteins. The synergistic DFT and MM/MD modeling revealed that MPA adsorption geometries on the Au–Ti surface have preferential and stronger binding patterns through the carboxyl...
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Techniki wielokryterialnego podejmowania decyzji jako narzędzia wspierające etap przygotowania próbek do analizy
PublicationDylematami decyzyjnymi chemików-analityków są wybór odpowiednich technik przygotowania próbek do analizy, procedur analitycznych, warunków ich prowadzenia oraz dobór odczynników chemicznych. Elementy szczególnie istotne w aspekcie metrologicznym. Jednakże rozwiązanie optymalne powinno także uwzględniać kwestie ekonomiczne i środowiskowe, ostatnie reprezentowane przez koncepcję zielonej chemii (wytyczne do projektowania bardziej...
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Comparative Analysis of the Cofee and Cocoa Industry By‑Products on the Performance of Polyethylene‑Based Composites
PublicationThe application of plant-based by-products from the food industry as minimally processed functional fillers for polymeric composites is an increasingly popular trend among researchers and manufacturers. While minimizing the preprocessing of lignocellulosic fillers leads to an increase in the sustainability of the overall composite and a decrease of the carbon footprint, filler modification is usually indispensable to obtaining...
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Mechanical Properties, Microstructure and Surface Quality of Polypropylene Green Composites as a Function of Sunflower Husk Waste Filler Particle Size and Content
PublicationAgricultural waste is a still untapped source of materials that can, in case of proper utilization, significantly improve the sustainability of polymers and their composites. In this work, polymer composites based on isotactic polypropylene were produced incorporating ground sunflower husk in the amount of 10 wt% and 20 wt%. The work’s main objective is to evaluate how preliminary fractioning of this agricultural waste filler affects...
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New pathways for functionalization of phosphorus ligands
PublicationThe presented dissertation consistsof two main partsand focuses on the synthesis and characterization of new low-valent phosphorus compounds. Thesestudies have already been fully described in three JCR-journals. The first partdescribes the utilization ofselectedphosphanylphosphinidene transition metal complexes as a source of diversified phosphorus ligands. For thispurposethree complexes...
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Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties
PublicationRational manipulation of secondary bonding interactions is a crucial factor in the construction of new chalcogenadiazole-based materials. This article reports detailed experimental studies on phenanthro[9,10-c][1,2,5]chalcogenadiazolium and 2,1,3-benzochalcogenadiazolium salts and their precursors. The compounds were synthesized, characterized employing NMR and UV-Vis spectroscopy. TD-DFT calculations were also performed. The influence...
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Poly(ε-Caprolactone)/Poly(Lactic Acid) Blends Compatibilized by Peroxide Initiators: Comparison of Two Strategies
PublicationPoly(ε-caprolactone) (PCL) and poly(lactic acid) (PLA) blends were compatibilized by reactive blending and by copolymers formed during reaction in the solution. The reactive blending of PCL/PLA was performed using di-(2-tert-butyl-peroxyisopropyl)benzene (BIB) or dicumyl peroxide (DCP) as radical initiator. PCL-g-PLA copolymers were prepared using 1.0 wt. % of DCP or BIB via reaction in solution, which was investigated through...
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The Reactivity of Phosphanylphosphinidene Complexes of Transition Metals Toward Terminal Dihaloalkanes
PublicationThe reactivities of phosphanylphosphinidene complexes [(DippN)2W(Cl)(η2-P−PtBu2)]− (1), [(pTol3P)2Pt(η2- P=PtBu2)] (2), and [(dppe)Pt(η2-P=PtBu2)] (3) toward dihaloalkanes and methyl iodide were investigated. The reactions of the anionic tungsten complex (1) with stochiometric Br(CH2)nBr (n = 3, 4, 6) led to the formation of neutral complexes with a tBu2PP(CH2)3Br ligand or neutral dinuclear complexes with unusual tetradentate...
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Efficacious Alkaline Copper Corrosion Inhibition by a Mixed Ligand Copper(II) Complex of 2,2′-Bipyridine and Glycine: Electrochemical and Theoretical Studies
PublicationA mixed ligand copper(II) complex, namely, [Cu(BPy)(Gly)Cl]⋅2H2O (CuC) (BPy=2,2′-bipyridine and Gly=glycine), was synthesized and characterized. The synthesized CuC complex was tested as inhibitor to effectively mitigate the corrosion of copper in alkaline solutions using the linear sweep voltammetry (LSV) and linear polarization resistance (LPR) techniques. For the sake of comparison, such two D.C. electrochemical techniques were...
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Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations
PublicationIn this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential...
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A fast and convenient method for analysis of collagen hydrolysis products Szybka i dogodna metoda analizy produktów hydrolizy kolagenu
PublicationPolypeptides produced by hydrolysis of collagen from minced animal hide and skin scraps were studied by mass spectrometry (MS) in conjunction with electrophoresis to det. their mol. mass. The degree of peptides ionisation was ca 50+. This allowed for observation of the large polypeptide chains with mass analyzers with a relatively low m/z range. The electrospray and atm. pressure photoionization techniques were used. The polypeptide...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublicationTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
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Influence of Phosphorus Speciation on Its Chemical Removal from Reject Water from Dewatering of Municipal Sewage Sludge
PublicationThe aim of the presented research was the assessment of phosphorus speciation impact on the precipitation of phosphorus in reject water using Ca(OH)2. To achieve this, phosphorus speciation (organic and inorganic phosphorus in suspension and in dissolved form) in reject water that is produced during sludge dewatering, after methane digestion in wastewater treatment plants (WWTPs), was determined. This study covered the materials...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublicationCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublicationHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Soft Real-Time Communication with WebSocket and WebRTC Protocols Performance Analysis for Web-based Control Loops
PublicationThe web browser has become an access window for content and services. The browser is available on almost any device connected to the network, regardless of its intended use: desktop, mobile device, computing server, e-book reader etc. Browsers are used by people to read news, contact the world, to check a bank account, register a visit at the doctor, watching video content, electronic purchases, using web versions of the office...
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Impedimetric sensing of α-amino acids driven by micro-patterned 1,8-Diazafluoren-9-one into titania- boron- doped maze-like nanocarbons
PublicationThe development of impedimetric, non-faradaic label-free sensors for the detection of α-amino acids constitutes a trailblazing technology for the fast and inexpensive quantification of such biomarkers. Since α-amino acids, such as glycine and sarcosine, are basic constituents in biological processes, a variation in their concentration may be an indicator of cardiovascular diseases and metabolic disorders or neurological conditions....
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Effect of kenaf fibre modification on morphology and mechanical properties of thermoplastic polyurethane materials
PublicationThe presented study examined the morphology and mechanical properties of biocomposites obtained from kenaf natural fibre and thermoplastic polyurethane. Kenaf was modified using various methods, namely: acetylation, blocked isocyanate, maleic anhydride and permanganate treatment. Those methods and ways of carrying out of surface modifications were not studied before on kenaf/thermoplastic polyurethane composites. Different fibre...
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Small-scale passive emission chamber for screening studies on monoterpene emission flux from the surface of wood-based indoor elements
PublicationAnalysis of literature data published in the last fewyears leads to the conclusion that in the process of assessment of emission flux of organic compounds emitted from different types of equipment and finishing materials, new types of devices, among which small-scale passive emission chambers for the performance of in-situ research are designed and applied on a larger scale. These devices can be successfully used for the assessment...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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A comparative study on selective properties of Kraft lignin–natural rubber composites containing different plasticizers
PublicationEffect of plasticizer type on the kraft lignin–nat- ural rubber composite microstructure and selected proper- ties was determined. The composites were prepared with addition of a commonly used naphthenic oil plasticizer to study the decomposition product of polyurethane (glyc- erolysate) and its characteristics. Kraft lignin powder was incorporated into the natural rubber matrix in amounts of 10 and 40 parts per 100 parts of natural...
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Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublicationAbstract A series of diaminium thiosulfates, derivatives of diamines: NH2CH2CH(CH3)NH2 (1) and NH2(CH2)nNH2, n = 3-6 (2-5 respectively)and thiosulfuric acid were prepared and their structures determined by crystal X-ray diffraction analysis. Compounds 1, 2 and 4 turned out to be hydrates. The crystal structure of 1,2-proylenediaminium thiosulfate is chiral and exhibits spontaneous resolution. Crystals for both enantiomers...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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The changes of crosslink density of polyurethanes synthesised with using recycled component. Chemical structure and mechanical properties investigations.
PublicationThis paper aims at the utilisation of glycerolysate (Gly) obtained in polyurethane recycling process by means of crude glycerine, which has in its structure hydroxyl end groups that allow for further processing. Polyurethanes (PUs) were synthesised using prepolymer method with the mixture of neat polyol and glycerolysate, in different ratios, with 4,4-diphenylmethane diisocyanate (MDI). The prepolymer was subsequently extended...