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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublicationGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublicationThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
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In-situ FTIR study of reaction mechanism and chemical kinetics of a Xundian lignite during non-isothermal low temperature pyrolysis
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Chemical investigation on the mechanism and kinetics of the atmospheric degradation reaction of Trichlorofluoroethene by OH⋅ and Its subsequent fate in the presence of O2/NOx
PublicationThe M06-2X/6-311++G(d,p) level of theory was used to examine the degradation of Trichlorofluoroethene (TCFE) initiated by OH⋅ radicals. Additionally, the coupled-cluster single-double with triple perturbative [CCSD(T)] method was employed to refine the single-point energies using the complete basis set extrapolation approach. The results indicated that OH-addition is the dominant pathway. OH⋅ adds to both the C1 and C2 carbons,...
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Reaction of 4-benzylidene-2-methyl-5-oxazolone with amines, Part 2: Influence of substituents in para-position in the phenyl ring and a substituent on amine nitrogen atom on the reaction kinetics
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Kinetics study of the fully bio-based poly(propylene succinate) synthesis. Functional group approach
PublicationCurrently, the increasing importance of the bio-based chemical compounds development is visible in the polymer chemistry, chemical engineering and materials science. It is well-known that the various purity level and different contaminants characterize petrochemical-based compounds compared to their biobased counterparts. Therefore, it is necessary to find out the contaminants impact on the bio-based monomers synthesis. One of...
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Kinetics of cross-linking processes of fast-curing polyurethane system
PublicationThis work focuses on the application of thermal analysis and kinetics investigations to analyze chemical processes during cross-linking of the complex fast-curing polyurethane system. Non-isothermal Differential Scanning Calorimetry (DSC) measurements were performed for both stoichiometric mixtures of polyol and isocyanate component and for mixture with large isocyanate excess. Isoconversional methods were used to calculate initial...
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Kinetics of pollutants removal in hybrid treatment wetlands – Case study comparison
PublicationRecent years have seen an increasing interest in hybrid constructed wetland (HCW) systems for domestic sewage treatment. This paper is focused on kinetics of removal of the main pollutants occurring in wastewater i.e. organics expressed as chemical oxygen demand, biochemical oxygen demand and total nitrogen. The purpose of the article is to compare different HCW configurations in terms of mass removal rates (MRR) and removal rate...
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Corrosion Inhibition of Aluminium Alloy AA6063-T5 by Vanadates: Local Surface Chemical Events Elucidated by Confocal Raman Micro-Spectroscopy
PublicationChemical interactions between aqueous vanadium species and aluminium alloy AA6063-T5 were investigated in vanadate-containing NaCl solutions. Confocal Raman and X-ray photoelectron spectroscopy experiments were utilised to gain insight into the mechanism of corrosion inhibition by vanadates. A greenish-grey coloured surface layer, consisting of V+4 and V+5 polymerized species, was seen to form on the alloy surface, especially on...
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Clinoptilolite as a natural, active zeolite catalyst for the chemical transformations of geraniol
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Phototransformation of Amlodipine: Degradation Kinetics and Identification of Its Photoproducts
PublicationNowadays, monitoring focuses on the primary compounds and does not include degradation products formed during various biological and chemical processes. Transformation products may have the same effects to human health and the environment or sometimes they can be more toxic than the parent compound. Unfortunately, knowledge about the formation of degradation products is still limited, however, can be very important for the environmental...
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Electrocatalytic performance of oxygen-activated carbon fibre felt anodes mediating degradation mechanism of acetaminophen in aqueous environments
PublicationCarbon felts are flexible and scalable, have high specific areas, and are highly conductive materials that fit the requirements for both anodes and cathodes in advanced electrocatalytic processes. Advanced oxidative modi- fication processes (thermal, chemical, and plasma-chemical) were applied to carbon felt anodes to enhance their efficiency towards electro-oxidation. The modification of the porous anodes results in increased...
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Determination of Antioxidant Activity of Vitamin C by Voltammetric Methods
PublicationVoltammetric methods—cyclic (CV) and differential pulse voltammetry (DPV) are considered the most appropriate way to evaluate antioxidant activity of redox active compounds. They provide information about both mechanism and kinetics of electrochemical oxidation of antioxidants as well as their physical and chemical properties such as the redox potential or the number of electrons transferred. These methods are helpful for understanding...
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Salt melt synthesis of curved nitrogen-doped carbon nanostructures: ORR kinetics boost
PublicationImplementing metal-free electrocatalysts for the oxygen reduction reaction (ORR) and revealing crucial chemical or topographical parameters driving their activity are vital for the development of power cells. The carbon-based catalysts are very often synthesized through carbonization of biopolymers, in particular, those one containing nitrogen groups such as chitosan. Unfortunately, the resulting carbonaceous materials usually...
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Polyurethane/Silane-Functionalized ZrO2 Nanocomposite Powder Coatings: Thermal Degradation Kinetics
PublicationA polyurethane (PU)-based powder coating reinforced with vinyltrimethoxysilane (VTMS)-functionalized ZrO2 nanoparticles (V-ZrO2) for thermal stability was developed. Chemical structure, microstructure and thermal degradation kinetics of the prepared coatings were investigated. The peak of aliphatic C–H vibrating bond in the Fourier transform infrared (FTIR) spectrum of V-ZrO2 was a signature of VTMS attachment. Scanning electron...
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Interactions between polyphenolic antioxidants quercetin and naringenin dictate the distinctive redox-related chemical and biological behaviour of their mixtures
PublicationFood synergy concept is suggested to explain observations that isolated antioxidants are less bioactive than real foods containing them. However, mechanisms behind this discrepancy were hardly studied. Here, we demonstrate the profound impact of interactions between two common food flavonoids (individual: aglycones quercetin—Q and naringenin—N− or their glycosides rutin—R and naringin—N+ vs. mixed: QN− and RN+) on their electrochemical...
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Polyurethane Glycerolysate as a Modifier of the Properties of Natural Rubber Mixtures and Vulcanizates
PublicationChemical recycling of polyurethanes can be realized in several different ways, but the most important methods are glycolysis and glycerolysis. Both methods permit recovery of polyols (when the process is realized with the mass excess of depolymerizing agent) or substitutes of polyols, which contain urethane moieties in the main chains and terminate mainly in hydroxyl groups (when the process is realized with the mass excess of...
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Process Control and Investigation of Oxidation Kinetics of Postoxidative Effluents Using Gas Chromatography with Pulsed Flame Photometric Detection (GC-PFPD)
PublicationThis article presents the results of investigations on the use of headspace analysis and gas chromatography with pulsed flame photometric detection (HSA-GC-PFPD) to evaluate the effectiveness of oxidation of postoxidative effluents from the production of bitumens. Samples of effluents from the bitumen oxidation unit were used in the experiments. In addition, the kinetics of effluent oxidation was also investigated. The content...
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Kinetics of the Organic Compounds and Ammonium Nitrogen Electrochemical Oxidation in Landfill Leachates at Boron-Doped Diamond Anodes
PublicationElectrochemical oxidation (EO) of organic compounds and ammonium in the complex matrix of landfill leachates (LLs) was investigated using three different boron-doped diamond electrodes produced on silicon substrate (BDD/Si)(levels of boron doping [B]/[C] = 500, 10,000, and 15,000 ppm—0.5 k; 10 k, and 15 k, respectively) during 8-h tests. The LLs were collected from an old landfill in the Pomerania region (Northern Poland) and were...
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Chemical-Assisted Mechanical Lapping of Thin Boron-Doped Diamond Films: A Fast Route Toward High Electrochemical Performance for Sensing Devices
PublicationThere is an urgent need for an effective and economically viable increase in electrochemical performance of boron-doped diamond (BDD) electrodes that are used in sensing and electrocatalytic applications. Specifically, one must take into consideration the electrode heterogeneity due to nonhomogenous boron-dopant distribution and the removal of sp2 carbon impurities saturating the electrode, without interference in material integrity....
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Development, characterization and evaluation of composite adsorbent for the adsorption of crystal violet from aqueous solution: Isotherm, kinetics, and thermodynamic studies
PublicationThe purpose of this work focuses on the production and investigations of a new composite material as alternative low-cost adsorbent for the removal of crystal violet (CV) dye from waste solution. The production method was performed by in-situ thermal activation technology via extrusion process of polymer wastes containing tire rubber (50 wt%) and polyurethane foam (50 wt%) using single-screw extruder under processing temperature...
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Electrochemical performance of thin free-standing boron-doped diamond nanosheet electrodes
PublicationIn the following work we describe preparation and the electrochemical performance of thin and free-standing heavy boron-doped diamond (BDD) nanosheets. The investigated foils were deposited on Ta substrate using microwave plasma-enhanced chemical vapor deposition technique (MPECVD). Foils of two B-dopant densities were investigated, obtained on the base of 10 k and 20 k ppm [B]/[C] ratio in the gas admixture. The obtained foils...
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Crystalline Polysaccharides: A Review
PublicationThe biodegradability and mechanical properties of polysaccharides are dependent on their architecture (linear or branched) as well as their crystallinity (size of crystals and crystallinity percent). The amount of crystalline zones in the polysaccharide significantly governs their ultimate properties and applications (from packaging to biomedicine). Although synthesis, characterization, and properties of polysaccharides have been...
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Highly Occupied Surface States at Deuterium-Grown Boron-Doped Diamond Interfaces for Efficient Photoelectrochemistry
PublicationPolycrystalline boron-doped diamond is a promising material for high-power aqueous electrochemical applications in bioanalytics, catalysis, and energy storage. The chemical vapor deposition (CVD) process of diamond forma-tion and doping is totally diversified by using high kinetic energies of deu-terium substituting habitually applied hydrogen. The high concentration of deuterium in plasma induces atomic arrangements and steric...
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The Influence of Microstructure on the Passive Layer Chemistry and Corrosion Resistance for Some Titanium-Based Alloys
PublicationThe effect of microstructure and chemistry on the kinetics of passive layer growth and passivity breakdown of some Ti-based alloys, namely Ti-6Al-4V, Ti-6Al-7Nb and TC21 alloys, was studied. The rate of pitting corrosion was evaluated using cyclic polarization measurements. Chronoamperometry was applied to assess the passive layer growth kinetics and breakdown. Microstructure influence on the uniform corrosion rate of these alloys...
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Optically transparent boron-doped nanocrystalline diamond films for spectroelectrochemical measurements on different substrates
PublicationFabrication process of optically transparent boron nanocrystalline diamond (BNCD) electrode on silicon and quartz substrate was shown. The B-NCD films were deposited on the substrates using Microwave Plasma Assisted Chemical Vapor Deposition (MWPACVD) at glass substrate temperature of 475 ºC. A homogenous, continuous and polycrystalline surface morphology with high sp3 content in B-NCD films and film thickness depending from substrate...
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Kinetics and mechanism of the chemically modified starches during gelatinization.
PublicationNative starch was silicated by means of microwave-assisted reactions with varying doses of reagents. Resulting products were characterized by DSC and HMR-relaxation methods. It was observed that the hydratation of the silicated starches during gelatinization decreases when compared to that of the native potato starch. The amount of unfrozen water for ungelitinizated silicated starches are less than in control samples. At the same...
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Activation Energy and Inclination Magnetic Dipole Influences on Carreau Nanofluid Flowing via Cylindrical Channel with an Infinite Shearing Rate
PublicationThe infinite shear viscosity model of Carreau fluid characterizes the attitude of fluid flow at a very high/very low shear rate. This model has the capacity for interpretation of fluid at both extreme levels, and an inclined magnetic dipole in fluid mechanics has its valuable applications such as magnetic drug engineering, cold treatments to destroy tumors, drug targeting, bio preservation, cryosurgery, astrophysics, reaction kinetics,...
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The Sonocatalytic Activation of Persulfates on Iron Nanoparticle Decorated Zeolite for the Degradation of 1,4-Dioxane in Aquatic Environments
PublicationIn the chemical industry, 1,4-diethylene dioxide, commonly called dioxane, is widely used as a solvent as well as a stabilizing agent for chlorinated solvents. Due to its high miscibility, dioxane is a ubiquitous water contaminant. This study investigates the effectiveness of catalyst- and ultrasound (US)-assisted persulfate (PS) activation with regard to degrading dioxane. As a first step, a composite catalyst was prepared using...
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Kinetics of photochromic reactions in a 10-membered dibenzoazo crown ether
PublicationPrzedstawiono rezultaty pomiarów kinetyki fotochromowych reakcji dla jednego z serii eterów koronowych zawierających fragment azobenzenowy. Badano 10-członową dibenzoazokoronę, która ulega odwracalnej foto i termicznej izomeryzacji, podobnie jak macierzysty azobenzen. Eksperymenty były prowadzone w matrycy pMMA. Reakcja izomeryzacji monitorowana była spektrofotometrycznie. Czynnik przedwykładniczy dla termicznej izomeryzacji cis-trans...
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Thermally activated natural chalcopyrite for Fenton-like degradation of Rhodamine B: Catalyst characterization, performance evaluation, and catalytic mechanism
PublicationIn this work, catalytic activity of natural chalcopyrite (CuFeS2) was improved by thermal activation. The modified chalcopyrite was used as efficient catalyst for degradation of organic dye Rhodamine B (RhB) through advanced oxidation process (AOP). Effects of catalyst dosage, H2O2 concentration, reaction temperature, solution pH, anions, and natural organic matter on the degradation efficiency of RhB were investigated. This study...
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Determination of COD Fractionation as a Key Factor for Appropriate Modelling and Monitoring of Activated Sludge Processes
PublicationAn operation of wastewater treatment plant is usually controlled by global parameters such as flow, solids retention time, sludge age, concentration of ammonia and dissolved oxygen, etc. It is considered that, together with the chemical and biological oxygen demand (COD and BOD), those parameters indirectly exhibit the effectiveness of activated sludge processes. Especially the BOD indicate the amount of organic pollution that...
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Właściwości katalityczne i biomedyczne związków zawierających jony rutenu(II) oraz rutenu(III)
PublicationRuthenium complexes appear in scientific publications mainly as catalysts in the olefins metathesis process. In this review, we want to indicate the research niche regarding the use of ruthenium(II) and ruthenium(III) complexes in other catalytic processes, i.e. polymerization or epoxidation of olefins and depolymerization. We would like to combine the catalytic properties of ruthenium(II,III) complex compounds with their biomedical...
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Tuning of the Electrochemical Properties of Transparent Fluorine-doped Tin Oxide Electrodes by Microwave Pulsed-plasma Polymerized Allylamine
PublicationWe report here the dry, one-step, and low-temperature modification of FTO surfaces using pulsed plasma polymerization of allylamine (PPAAm). PPAAm/FTO surfaces were characterized by X-ray photoelectron spectroscopy, spectroscopic ellipsometry, and contact angles to understand the morphological, structural, and optical properties. FTO were coated with a very thin layer of adherent cross-linked, pinhole-, and additive-free allylamine...
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Thermally activated persulfate-based Advanced Oxidation Processes — recent progress and challenges in mineralization of persistent organic chemicals: a review
PublicationThermally activated persulfate (TAP) finds application in Advanced Oxidation Processes for the removal of pollutants from contaminated water and soil. This paper reviewed the various cases of TAP in the environmental remediation. The pollutants such as individual pharmaceuticals, biocides, cyclic organic compounds, and dyes are considered in this review. It is interesting to note that most of the organic compounds undergo complete...
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Synthesis of highly crystalline photocatalysts based on TiO2 and ZnO for the degradation of organic impurities under visible-light irradiation
PublicationA TiO2–ZnO binary oxide system (with molar ratio TiO2:ZnO = 8:2) was synthesized by a hydrothermal method, assisted by calcination at temperatures of 500, 600 and 700 °C, using zinc citrate as the precursor of ZnO. The morphology (SEM, TEM), crystalline structure (XRD, Raman spectroscopy), diffuse reflectance spectra (DRS), chemical surface composition (EDXRF), porous structure parameters (low-temperature N2 sorption) and characteristic...
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Combination of hydrodynamic cavitation and SR-AOPs for simultaneous degradation of BTEX in water
PublicationHydrodynamic cavitation (HC) is an emerging technology gaining interest in water treatment for use in elimination of a wide range of organic pollutants. The energy released during cavitation phenomenon has number of applications and, particularly, it can be utilized for activation of persulfate (PS) and peroxymonosulfate (PMS). In the present study, hybrid techniques: HC combined with persulfates – HC-PS and HC-PMS were tested...
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Automotive fleet repair facility wastewater treatment using air/ZVI and air/ZVI/H2 O2 processes
PublicationAdvanced automotive fl eet repair facility wastewater treatment was investigated with Zero-Valent Iron/Hydrogen Peroxide (Air/ZVI/H2 O2 ) process for different process parameters: ZVI and H2 O2 doses, time, pH. The highest Chemical Oxygen Demand (COD) removal effi ciency, 76%, was achieved for ZVI/H2 O2 doses 4000/1900 mg/L, 120 min process time, pH 3.0. COD decreased from 933 to 227 mg/L. In optimal process conditions odor and...
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Physicochemical Properties and Application of Silica-Doped Biochar Composites as Efficient Sorbents of Copper from Tap Water
PublicationThis article concerns research on new sorption materials based on silica-doped activated carbon. A two-stage synthesis involved pyrolysis of plant material impregnated in a water glass solution , followed by hydrothermal activation of the pyrolysate in KOH solution. The resulting composite can be used as a sorbent in drinking water filters. The proposed method of synthesis enables the design of materials with a surface area...
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Conductive printable electrodes tuned by boron-doped nanodiamond foil additives for nitroexplosive detection
PublicationAn efficient additive manufacturing-based composite material fabrication for electrochemical applications is reported. The composite is composed of commercially available graphene-doped polylactide acid (G-PLA) 3D printouts and surface- functionalized with nanocrystalline boron-doped diamond foil (NDF) additives. The NDFs were synthesized on a tantalum substrate and transferred to the 3D-printout surface at 200 °C. No other electrode...
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Thermal Biomass Conversion: A Review
PublicationIn this paper, the most important methods of thermal conversion of biomass, such as: hydrothermal carbonization (180–250 °C), torrefaction (200–300 °C), slow pyrolysis (carbonization) (300–450 °C), fast pyrolysis (500–800 °C), gasification (800–1000 °C), supercritical steam gasification, high temperature steam gasification (>1000 °C) and combustion, were gathered, compared and ranked according to increasing temperature. A comprehensive...
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Enhanced electrochemical activity of boron-doped nanocarbon functionalized reticulated vitreous carbon structures for water treatment applications
PublicationAn extraordinary charge transfer kinetics and chemical stability make a boron-doped diamond (BDD) a prom- ising material for electrochemical applications including wastewater treatment. Yet, with flat geometrical sur- faces its scaling options are limited. In this study, the reticulated Vitreous Carbon (RVC) served as a substrate for boron-doped diamondized nanocarbons (BDNC) film growth resulting with complex heterogeneity carbon structures...
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The kinetics of substitution reaction of oxydiacetate and thiodiacetate copper(II) complexes with 1,10-phenanthroline and 2,2’-bipyridine
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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2=CFCl) initiated by OH radicals
PublicationThe atmospheric degradation of chlorotrifluoroethylene (CTFE) by OH˙ was investigated using density functional theory (DFT). The potential energy surfaces were also defined in terms of single-point energies derived from the linked cluster CCSD(T) theory. With an energy barrier of −2.62 to −0.99 kcal mol−1 using the M06-2x method, the negative temperature dependence was determined. The OH˙ attack on Cα and Cβ atoms (labeled pathways...
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Opto-Electrochemical Sensing Device Based on Long-Period Grating Coated with Boron-Doped Diamond Thin Film
PublicationThe fabrication process of thin boron-doped nanocrystalline diamond (B-NCD) microelectrodes on fused silica single mode optical fiber cladding has been investigated. The B-NCD films were deposited on the fibers using Microwave Plasma Assisted Chemical Vapor Deposition (MW PA CVD) at glass substrate temperature of 475 ºC. We have obtained homogenous, continuous and polycrystalline surface morphology with high sp3 content in B-NCD...
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Experimental study and numerical simulation on porosity dependent direct reducibility of high-grade iron oxide pellets in hydrogen
PublicationThe transition to more environmentally friendly steel production methods has intensified research into hydrogen-based direct reduction (HyDR) of iron oxide pellets. The aim of this study is to systematically investigate the kinetics of the reduction process, the evolution of porosity and the resulting microstructural changes on the reduction behavior of high-quality pellets during HyDR of iron ore at different temperatures. A modified...
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Investigations of the Working Process in a Dual-Fuel Low-Emission Combustion Chamber for an FPSO Gas Turbine Engine
PublicationThis investigation is devoted to an analysis of the working process in a dual-fuel low-emission combustion chamber for a floating vessel’s gas turbine. The low-emission gas turbine combustion chamber with partial pre-mixing of fuel and air inside the outer and inner radial-axial swirlers was chosen as the object of research. When modelling processes in a dual-flow low-emission gas turbine combustion chamber, a generalized method...
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Phototransformation of three selected pharmaceuticals, naproxen, 17α-Ethinylestradiol and tetracycline in water: Identification of photoproducts and transformation pathways
PublicationTransformation products (TPs) may be formed during various processes, however, it was proved that one of the main mechanisms responsible for degradation of pharmaceuticals in natural waters is photolysis. Three compounds were selected, tetracycline (TC), 17-α-ethinylestradiol (EE2) and naproxen (NAP), for degradation experiments which were performed using a xenon lamp emitting light with a spectrum closely approximating that of...
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Nanocrystalline diamond microelectrode on fused silica optical fibers for electrochemical and optical sensing
PublicationFabrication process of thin boron-doped nanocrystalline diamond (B-NCD) microelectrode on fused silica single mode optical fiber has been investigated. The B-NCD films were deposited on the fibers using Microwave Plasma Assisted Chemical Vapor Deposition (MW PA CVD) at glass substrate temperature of 475 ºC. We have obtained homogenous, continuous and polycrystalline surface morphology with the mean grain size in the range of 100-250...
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Kinetics of the photosensitized degradation of benzyl 4-hydroxybenzoate in homogeneous aqueous solution under visible-light irradiation
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