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Search results for: MOLECULAR HYDROGEN
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublicationFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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Direct amination of boron-doped diamond by plasma polymerized allylamine film
PublicationA novel microwave pulsed-plasma based method for the modification of the hydrogen-terminated polycrystalline boron-doped diamond (BDD) with a thin film of polymerized allylamine (PPAAm) is reported. A modified BDD surface is resistant to hydrolysis and delamination and is characterized by a high density of positively charged amino groups. Pulsed microwave plasma was applied to improve the degree of cross-linking and bonding of...
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Mechanism of antifreeze protein functioning and the “anchored clathrate water” concept
PublicationIn liquid water, there is a natural tendency to form aggregates that consist of water molecules linked by hydrogen bonds. Such spontaneously formed aggregates are surrounded by a "sea" of disordered water molecules, with both forms remaining in equilibrium. The process of creating water aggregates also takes place in the solvation water of proteins, but in this case the interactions of water molecules with the protein surface shift...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublicationThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublicationTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublicationInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublicationOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
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Experimental and quantum chemical evidences for C–H⋯N hydrogen bonds involving quaternary pyridinium salts and pyridinium ylides
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Solvothermal synthesis and structural characterization of three polyoxotitanium-organic acid clusters
PublicationThree new titanium oxo-clusters Ti4O2(OiPr)10(OOCPhMe)2 (I), Ti6O4(OEt)8(OOCPhMe)8 (II) and Ti6O6(OEt)6(OOCCHPh2)6 (III) were obtained by easy one-step solvothermal reactions of titanium(IV) isopropoxide, alcohols and carboxylic acids. The three compounds were characterized by single-crystal and powder X-ray diffraction, TGA/DSC, optical and electron microscopy, and FTIR and NMR spectroscopy. X-ray powder diffraction and spectroscopy...
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An Investigation of Polyamides Based on Isoidide-2,5-dimethyleneamine as a Green Rigid Building Block with Enhanced Reactivity
PublicationNovel, semicrystalline polyamides and copolyamides were synthesized from a new carbohydrate-based diamine, namely isoidide-2,5-dimethyleneamine (IIDMA). In combination with 1,6-hexamethylene diamine (1,6-HDA) as well as the biobased sebacic acid (SA) or brassylic acid (BrA), the desired copolyamides were obtained via melt polymerization of the nylon salts followed by a solid-state polycondensation (SSPC) process. Depending on the...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Recent advances in hydrogen production from biomass waste with a focus on pyrolysis and gasification
PublicationThis paper presents the results research on the optimal fuel compositions and the control parameters of the spark ignition engine fueled with syngas-biogas-hydrogen for the purpose of setting up a flexible electronic control unit for the engine working in a solar-biomass hybrid renewable energy system. In syngas-biogas-hydrogen mixture, the optimal content of hydrogen and biogas is 20% and 30%, respectively. Exceeding these thresholds,...
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Flexible syngas-biogas-hydrogen fueling spark-ignition engine behaviors with optimized fuel compositions and control parameters
PublicationThis paper presents the results research on the optimal fuel compositions and the control parameters of the spark ignition engine fueled with syngas-biogas-hydrogen for the purpose of setting up a flexible electronic control unit for the engine working in a solar-biomass hybrid renewable energy system. In syngas-biogas-hydrogen mixture, the optimal content of hydrogen and biogas is 20% and 30%, respectively. Exceeding these thresholds,...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Magnetizability of the relativistic hydrogen-like atom: applicayion of the Sturmian expansion of the first-order Dirac-Coulomb Green function
PublicationStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla magnetyzowalności relatywistycznego atomu wodoro-podobnego w stanie podstawowym.
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Bioreactors and biophoton-driven biohydrogen production strategies
PublicationGiven the current issues with global warming and rising greenhouse gas emissions, biohydrogen is a viable alternative fuel option. Technologies to produce biohydrogen include photo fermentation, dark fermentation, direct and indirect bio-photolysis, and two-stage fermentation. Biological hydrogen generation is a green and promising technique with mild reaction conditions and low energy consumption compared to thermochemical and...
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Effect of urea and glycine betaine on the hydration sphere of model molecules for the surface features of proteins
PublicationWater properties may significantly affect protein stability. Osmolytes are compounds that intrinsically affect water in many different ways and thus can influence proteins with this type of indirect mechanism. In this study, we characterize water properties in ternary solutions: model–water–osmolyte, with two model molecules: N-methylacetamide (NMA) and dimethyl sulfoxide (DMSO) and two osmolytes: glycine betaine (TMG)and urea....
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Assessment and design of greener deep eutectic solvents – A multicriteria decision analysis
PublicationDeep eutectic solvents (DES) are often considered as green solvents because of their properties, such as negligible vapor pressure, biodegradability, low toxicity or natural origin of their components. Due to the fact that DES are cheaper than ionic liquids, they have gained many applications in a short period of time. However, claims about their greenness sometimes seem to be exaggerated. Especially, bearing in mind lots of data...
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublicationThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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Nitrogen oxides removal from hydrogen flue gas using corona discharge in marine boilers: Application perspective
PublicationThis paper focuses on the combustion of hydrogen in boilers, as it appears to be a more effective method than using fuel cells for heating purposes due to higher boiler efficiency. One of the main disadvantages of hydrogen combustion in air is NOx formation. Therefore, the authors decided to introduce corona discharge as an inno- vative technique to clean hydrogen flue gas by effectively reducing NOx levels. The method involves...
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Diffusible hydrogen management in underwater wet self-shielded flux cored arc welding
PublicationThis article reports the effect of underwater wet welding parameters and conditions on the diffusible hydrogen content in deposited metal for welding with a self-shielded flux cored wire. The diffusible hydrogen content in deposited metal was determined using the glycerin method according to the Plackett-Burman design determining the significance of the effect of the stick out length, welding current, arc voltage, travel speed...
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Interactions of fish gelatin and chitosan in uncrosslinked and crosslinked with EDC films: FT-IR study
PublicationFilms based on fish gelatin, chitosan and blend of fish gelatin and chitosan before and after cross-linking with EDC have been characterized by FT-IR spectroscopy. The FT-IR spectrum of fish gelatin film showed the characteristic amide I, amide II and amide III bands, and the FT-IR spectrum of chitosan film confirmed that the polymer was only a partially deacetylated product, and included CH3-C=O and NH2 groups, the latter both...
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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublicationImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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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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DETERMINATION OF DIFFUSIBLE HYDROGEN CONTENT IN DEPOSITED METAL OF RUTILE ELECTRODES BY GLYCERIN METHOD
PublicationThe presence of diffusible hydrogen in welded joints is one of the causes of formation the welding imperfections. Improvement of weldability can be achieved by reducing the hydrogen amount in welded joints. This requires, among others, the finding of sources of hydrogen. For high hydrogen processes the commonly used method of determining the diffusible hydrogen amount is the glycerin method. This paper concerns issues related to...
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Bismuth-based nanomaterials-assisted photocatalytic water splitting for sustainable hydrogen production
PublicationThe rapidly increase in the world's population has resulted in a corresponding increase in the energy demand. This demand is largely being met by fossil fuels for power generation, industrial fuel and transportation. However, due to the limited availability of fossil fuels and their negative effects on the environment. The use of fossil fuels results in by-products such as carbon, nitrogen and sulfur oxides which have negative...
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Bismuth-based nanomaterials-assisted photocatalytic water splitting for sustainable hydrogen production
PublicationThe rapidly increase in the world's population has resulted in a corresponding increase in the energy demand. This demand is largely being met by fossil fuels for power generation, industrial fuel and transportation. However, due to the limited availability of fossil fuels and their negative effects on the environment. The use of fossil fuels results in by-products such as carbon, nitrogen and sulfur oxides which have negative...
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Solvent dependency of carbon dioxide Henry's constant in aqueous solutions of choline chloride-ethylene glycol based deep eutectic solvent
PublicationThe Henry's constants of carbon dioxide absorbed in aqueous solutions of ethaline (choline chloride-ethylene glycol) were determined for temperatures ranging from 303.15 to 323.15 K based on solubility measurement at CO2 pressure ranging from 0 to 6 bar (0.6 MPa). These studies revealed that the Henry's constant increased with the increase of temperature. Data indicated the highest capacity of CO2 absorption is obtained for ethaline...
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Hydrogen-enhanced degradation and oxide effects in zirconium alloys for nuclear applications
PublicationThe zirconium alloys used in nuclear industry include mainly ZreSn and ZreNb alloys ofdifferent chemical composition, microstructure and susceptibility to both hydrogendegradation and oxidation. The hypothetic nuclear accidents can create a real danger tothe Zr alloys and stability of parts made of these alloys, and especially such as loss ofcoolant accident (LOCA) and reactivity initiated accidents (RIA). The hydrogen degradationcan...
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Lanthanide-organic-frameworks modified ZnIn2S4 for boosting hydrogen generation under UV–Vis and visible light
PublicationNovel Ln-MOF with microrods shape were successfully combined with ZnIn2S4 (ZIS) microsphere and used for photocatalytic hydrogen generation under UV–Vis and visible light. The Ln-MOFs/ZIS system comprises lanthanide-carboxylate coordination networks (Tm and Gd as metal ions, and 1,3,5-benzenetricarboxylic acid (BTC) as the organic linker) deposited on ZnIn2S4 microspheres. Effect of the amount of ((Tm,Gd)-BTC) (1, 5, 10 wt%) on...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublicationDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Synthesis, structure, DNA binding and anticancer activity of mixed ligand ruthenium(II) complex
PublicationIn order to obtain a potential chemotherapeutic which is not affected on the normal BALB/3T3 cell line, a new arene ruthenium(II) complex {[RuCl(L1)(η6-p-cymene)]PF6}2 · H2O has been synthesized by a direct reaction of precursor, [{(η6-p-cymene)Ru(μ-Cl)}2Cl2], with N,N-chelating ligand (L1 - 2,2′-bis(4,5-dimethylimidazole). The compound has been fully characterized by elemental analysis, X-ray diffraction, IR, UV–Vis and 1H, 13C...
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The influence of the size of a one-faced metallic head in Janus nanoparticles as a co-catalyst on the photocatalytic efficiency of hydrogen evolution under vis light irradiation
PublicationJanus nanoparticles (NPs) consisting of MoOxSy nanospheres and silver (Ag) head, successfully developed by a simple, controlled method were in the first time they were applied as a co-catalysts in photocatalytic hydrogen generation reaction under vis light irradiation (λ > 420 nm). The MoOxSy-Ag as a co-catalysts were deposited on the obtained ZnIn2S4 microspheres (ZIS) using physical absorption method. The influence of the size...
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Hydrogen Embrittlement and Oxide Layer E ect in the Cathodically Charged Zircaloy-2
PublicationThe present paper is aimed at determining the less investigated effects of hydrogen uptake on the microstructure and the mechanical behavior of the oxidized Zircaloy-2 alloy. The specimens were oxidized and charged with hydrogen. The different oxidation temperatures and cathodic current densities were applied. The scanning electron microscopy, X-ray electron diffraction spectroscopy, hydrogen absorption assessment, tensile, and...
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An experimental study of high-hydrogen welding processes
PublicationThis paper presents investigation results of determination of the diffusible hydrogen content in deposited metal obtained by means of two most often used methods-the glycerin method and the mercury method. Relation has been defined between results of those methods in the area characteristic of low-hydrogen as well as high-hydrogen welding processes. Relations available in the literature do not include the diffusible hydrogen content...
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Hydrogen Damage in Superaustenitic 904L Stainless Steels
Publicationresults on the influence of hydrogen on corrosion resistance and of hydrogen embrittlement of 904L superaustenitic stainless steel were investigated. The cracking behavior was studied by performing a slow strain rate test in synthetic seawater under varying cathodic polarization conditions. The results showed that the steel’s plasticity varied with the applied cathodic current density. Significant reductions in ductility were found,...
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Production of hydrogen from biomass and its separation using membranetechnology
PublicationHydrogen is an important raw material for chemical industry and feasible renewable energy carrier that could replace fossil fuels. However, the specie seldom exists in a form of pure H2. Therefore, to obtain hydrogen in volumes suitable to be used as a raw material it is necesary to decompose hydrogen-rich compounds. The carbohydrate-rich biomass can be an important source of hydrogen by applying the process of dark fermentation....
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Hydrogen effects in duplex stainless steel welded joints - electrochemical studies
PublicationIn this work results on the influence of hydrogen on passivity and corrosion resistance of 2205 duplex stainless steel (DSS) welded joints are described. The results were discussed by taking into account three different areas on the welded joint: weld metal (WM), heat-affected zone (HAZ) and parent metal. The corrosion resistance was qualified with the polarization curves registered in a synthetic sea water. The conclusion is that,...
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Technological solutions for boosting hydrogen role in decarbonization strategies and net-zero goals of world shipping: Challenges and perspectives
PublicationFacing the problems concerning greenhouse gas (GHG) emissions from international ocean shipping has meant that the latest regulations of the International Maritime Organization, issued on 1st January 2023, have come into force, with the aim of reducing GHG emissions from maritime activities. Hydrogen has been suggested as an alternative fuel to achieve decarbonization ambitions in the near future. Although hydrogen has been investigated...
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Feasibility Study of Biohydrogen Production from Acid Cheese Whey via Lactate-Driven Dark Fermentation
PublicationThe high loading of lactic acid bacteria (LAB) present in cheese whey still limits its use as hydrogen feedstock. This study aims to investigate the feasibility of producing hydrogen from acid cheese whey via lactate-driven dark fermentation (LD-DF). Mesophilic batch fermentations were performed with delipidated acid cheese whey at a fixed pH of 5.8 and driven by an acidogenic bacterial culture containing LAB and lactate-oxidizing...
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Modelling of dark fermentation of glucose and sour cabbage
PublicationIn the article, modified Anaerobic Digestion Models 1 (ADM-1) was tested for modelling dark fermentation for hydrogen production. The model refitting was done with the Euler method. The new model was based on sets of differential equations. The model was checked for hydrogen production from sour cabbage in batch and semi-batch in 5 g VSS (volatile solid suspension)/L and at the semi-batch process from glucose at 5 and 10 g VSS/L....
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Hydrogen Storage in Geological Formations—The Potential of Salt Caverns
PublicationHydrogen-based technologies are among the most promising solutions to fulfill the ze- ro-emission scenario and ensure the energy independence of many countries. Hydrogen is considered a green energy carrier, which can be utilized in the energy, transport, and chemical sectors. However, efficient and safe large-scale hydrogen storage is still challenging. The most frequently used hydrogen storage solutions in industry, i.e., compression...
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Recent Progress on Hydrogen Storage and Production Using Chemical Hydrogen Carriers
PublicationDepleting fossil fuel resources and anthropogenic climate changes are the reasons for the intensive development of new, sustainable technologies based on renewable energy sources. One of the most promising strategies is the utilization of hydrogen as an energy vector. However, the limiting issue for large-scale commercialization of hydrogen technologies is a safe, efficient, and economical method of gas storage. In industrial practice,...
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Effect of Linear Energy and Microstructure on the Content of Residual Hydrogen in Welded Joints made of Superduplex Steels
PublicationThe article presents tests concerning the content of retained hydrogen present in FCAW and SAW welded joints made of superduplex steel. The use of various welding technologies resulted in the obtainment of welds having different microstructures and ferrite contents. Measurements of retained hydrogen present in joints (performed using the complete combustion method) revealed various contents of hydrogen in the base material and...
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Activity of Patents in Fuel Cells and Hydrogen Production in the Context of Passenger Car Fleet in the V4 Countries
PublicationThe hydrogen market in the world today is capable ovule and em-pirical evidence on activity of patents in fuel cells and hydrogen production islimited so far. Patent applications in zero-emission mobility in the aspect of fuelcells include: DAFC/DMFC&DMFC, PEMFC, SOFC, AFC, PAFC. As for thepatents relating to the hydrogen production, they concern low carbon, electrol-ysis and inorganic. The purpose of the study was to investigate...
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Hydrogen production from biomass using dark fermentation
PublicationHydrogen applicability in the power, chemical and petrochemical industries is constantly growing. Efficientmethods of hydrogen generation from renewable sources, including waste products, are currently being de-veloped, even though hydrogen is mainly produced through steam reforming or thermal cracking of natural gasor petroleum fractions. In paper alternative methods of hydrogen production with a particular emphasis on darkfermentation...
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Diffusible Hydrogen Control in Flux Cored Arc Welding Process
PublicationOne of the types of hydrogen degradation of steel welded joints is cold cracking. The direct cause of the formation of cold cracks is simultaneous presence of hydrogen, residual stresses and brittle structure. The way of preventing the occurring of degradation is to eliminate at least one of these factors. Practice has shown that the best solution is to control the amount of hydrogen in deposited metal. In this paper an experimental...
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Hydration of Oxometallate Ions in Aqueous Solution
PublicationThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
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Maximizing Bio-Hydrogen and Energy Yields Obtained in a Self-Fermented Anaerobic Bioreactor by Screening of Different Sewage Sludge Pretreatment Methods
PublicationEgypt faces significant challenges in managing its sewage sludge generated in large quantities from wastewater treatment plants. This study investigates the feasibility of utilizing sewage sludge as a renewable resource for hydrogen production through anaerobic digestion at the 100 L bioreactor level. Hydrogen is considered a promising alternative energy source due to its high energy content and environmental benefits. To optimize...