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Search results for: PROTON TRANSFER
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Electron-Induced Decomposition of 5-Bromo-4-thiouracil and 5-Bromo-4-thio-2′-deoxyuridine: The Effect of the Deoxyribose Moiety on Dissociative Electron Attachment
PublicationWhen modified uridine derivatives are incorporated into DNA, radical species may form that cause DNA damage. This category of molecules has been proposed as radiosensitizers and is currently being researched. Here, we study electron attachment to 5-bromo-4-thiouracil (BrSU), a uracil derivative, and 5-bromo-4-thio-20 -deoxyuridine (BrSdU), with an attached deoxyribose moiety via the N-glycosidic (N1-C) bond. Quadrupole mass spectrometry...
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Release Kinetics Studies of Early-Stage Volatile Secondary Oxidation Products of Rapeseed Oil Emitted during the Deep-Frying Process
PublicationThe research concerns the use of proton transfer reaction mass spectrometer to track real-time emissions of volatile secondary oxidation products released from rapeseed oil as a result of deep-frying of potato cubes. Therefore, it was possible to observe a sudden increase of volatile organic compound (VOC) emissions caused by immersion of the food, accompanied by a sudden release of steam from a potato cube and a decrease of the...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublicationIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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Real-time monitoring of the emission of volatile organic compounds from polylactide 3D printing filaments
PublicationEstablishing the emission profile of volatile organic compounds generated during fused deposition modeling 3D printing using polymer filaments is important in terms of both understanding the processes taking place during thermal degradation of thermoplastics, and assessing the user's exposure to potentially harmful volatiles. However, obtaining detailed, real-time qualitative and quantitative results poses a challenge. In this...
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Understanding the early-stage release of volatile organic compounds from rapeseed oil during deep-frying of tubers by targeted and omics-inspired approaches using PTR-MS and gas chromatography
PublicationDuring deep-frying, a plethora of volatile products is emitted with the fumes. These compounds could act as oil quality indicators and change the indoor air composition leading to health risks for occupants. The presented experiments focus on deep-frying of different tubers in rapeseed oil at different frying temperatures. Here, two scenarios for real-time monitoring of volatile organic compounds (VOCs) using proton transfer reaction...
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Electrical properties of A-site Ca-doped LaNb1-xAsxO4-δ ceramics
PublicationThe electrical properties of A-site Ca-doped LaNbO4 with the addition of As in the B-site, have been investigated. Total, grain- and specific grain boundary electric conductivities in different oxygen partial pressure, and water vapour partial pressure were determined. Additional conductivity measurements were performed in nitrogen, to suppress the possible p-type conductivity, focusing on protonic conductivity. The maximum measured...
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Exposure to cooking emitted volatile organic compounds with recirculating and extracting ventilation solutions
PublicationEnergy-efficient urban development leads to the compact design of apartments. Recirculating ventilation solutions are an attempt to minimize the space required for ventilation ducting, but more data on their performance are needed. Cooking is a major source of volatile organic compounds (VOCs) emissions. It is necessary to assess how well recirculating kitchen hoods perform in reducing the residents' exposure to cooking fumes compared...
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Nickel-based catalysts for electrolytic decomposition of ammonia towards hydrogen production
PublicationNickel is an attractive metal for electrochemical applications because it is abundant, cheap, chemically resilient, and catalytically active towards many reactions. Nickel-based materials (metallic nickel, its alloys, oxides, hydroxides, and composites) have been also considered as promising electrocatalysts for ammonia oxidation. The electrolysis of ammonia aqueous solution results in evolution of gaseous hydrogen and nitrogen....
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Unravelling the role of electron–hole pair spin in exciton dissociation in squaraine-based organic solar cells by magneto-photocurrent measurements
PublicationA high absorption coefficient and narrow absorption bands in squaraine (SQ) dyes have resulted in rapidly growing interest in them as a donor material in photovoltaic devices. The exciton dissociation process in organic systems proceeds via a multistep mechanism where the electron–hole pairs (charge transfer states) involved in the current generation process determine the recombination losses and subsequently limit the overall...
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Real-time monitoring of volatiles and particles emitted from thermoplastic filaments during 3D printing
PublicationThe proliferation of consumer-grade three-dimensional (3D) printers using fused deposition, also known as fused filament fabrication, has given rise to concerns over the exposure of users to potentially harmful substances. Thermoplastic filaments made of different polymers are extruded through a heated printer nozzle and deposited layer by layer on a build platform to form the printed object. This process leads to the emission...
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Volatile Compound Emissions from Stereolithography Three-Dimensional Printed Cured Resin Models for Biomedical Applications
PublicationStereolithography three-dimensional printing is used increasingly in biomedical applications to create components for use in healthcare and therapy. The exposure of patients to volatile organic compounds (VOCs) emitted from cured resins represents an element of concern in such applications. Here, we investigate the biocompatibility in relation to inhalation exposure of volatile emissions of three different cured commercial resins...
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Protonic Ceramic Fuel Cells as novel electrochemical devices
PublicationProton ceramic conductors are novel materials which are interesting from the application point of view. For example, Protonic Ceramic Fuel Cells (PCFCs) is a type of a solid oxide fuel cell, which uses proton ceramic conductors as an electrolyte. Scientists are looking for the most efficient materials for these devices. In recent years main focus has been put on the search for new proton and mixed proton-electron conductors which...
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The impact of air humidity on the operation of proton exchange membrane fuel cells determined using dynamic electrochemical impedance spectroscopy
PublicationThis paper describes the changes in the fuel cell impedance across a range of current loads and humidity changes. The changes of each equivalent circuit parameters representing specific processes occurring in fuel cells, as a function of humidity and current changes, were determined. Within the combined scope of current and humidity, the optimal working conditions of the cells were determined, corresponding to the lowest impedance...
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublicationFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and Hβ protons
PublicationA method for the estimation of coordinates of atoms in proteins from coarse-grained geometry by simple analytical formulas (ESCASA), for use in nuclear-magnetic-resonance (NMR) data-assisted coarse-grained simulations of proteins is proposed. In this paper, the formulas for the backbone Hα and amide (HN) protons, and the side-chain Hβ protons, given the Cα-trace, have been derived and parameterized, by using the interproton distances...
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Proton conductivity in multi-component ABO4-type oxides
PublicationThis work investigates how configurational entropy in oxides could affect proton conductivity. For this purpose, three samples of different elemental compositions are synthesized. Five, six and seven elements were introduced into the A-site of ANbO4, forming La1/5 Nd1/5 Sm1/5Gd1/5 Eu1/5NbO4, La1/6Nd1/6Sm1/6Gd1/6Eu1/6Ho1/6NbO4 and La1/7Nd1/7Sm1/7Gd1/7Eu1/7Ho1/7Er1/7NbO4, respectively. The high configuration disorder changes the...
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublicationThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Chapter 4. Electricity generation from glucose microbial fuel cell
PublicationThe microbial fuel cell was constructed to generate electricity with simultaneous digestion of a glucose fuel by a bacterial biofilm. The decomposition of glucose resulted in releasing of electrons to an anode and to production of some by-products, e.g. metane or organic acids. It was found that maximum electric power density strongly depended on the proton transport through the proton exchange membrane seperating the anolyte and...
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Proton affinities of simple organic compounds
PublicationThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Charge Transport in High-Entropy Oxides
PublicationThis work presents the results of research on the transport properties of the high-entropy BaZr1/8Hf1/8Sn1/8Ti1/8Y1/8In1/8Sm1/8Yb1/8O3–x perovskite oxide with special focus on proton transport. The presented study is part of broader work in which we focus on multiple different chemical compositions with the cation number varying from 5 up to 12 (in B-sublattice). The presence of proton defects is analyzed with thermogravimetry,...
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Structural Properties and Water Uptake of SrTi1−xFexO3−x/2−δ
PublicationIn this work, Fe-doped strontium titanate SrTi1−xFexO3−x/2−δ, for x = 0–1 (STFx), has been fabricated and studied. The structure and microstructure analysis showed that the Fe amount in SrTi1−xFexO3−x/2−δ has a great influence on the lattice parameter and microstructure, including the porosity and grain size. Oxygen nonstoichiometry studies performed by thermogravimetry at different atmospheres showed that the Fe-rich compositions...
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Pendant Proton-Relays Systematically Tune the Rate and Selectivity of Electrocatalytic Ammonia Generation in a Fe-Porphyrin Based Metal-Organic Framework
PublicationElectrocatalytic nitrite reduction (eNO2RR) is a promising alternative route to produce ammonia (NH3). Until now, several molecular catalysts have shown capability to homogeneously reduce nitrite to NH3, while taking advantage of added secondary-sphere functionalities to direct catalytic performance. Yet, realizing such control over heterogeneous electrocatalytic surfaces remains a challenge. Herein, we demonstrate that heterogenization...
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Novel Class of Proton Conducting Materials—High Entropy Oxides
PublicationHere, for the first time, we present data on proton conductivity of high-entropy, single-phase perovskites. The BaZr0.2Sn0.2Ti0.2Hf0.2Ce0.2O3−δ, BaZr0.2Sn0.2Ti0.2Hf0.2Y0.2O3−δ, BaZr1/7Sn1/7Ti1/7Hf1/7Ce1/7Nb1/7Y1/7O3−δ, and BaZr0.15Sn0.15Ti0.15Hf0.15Ce0.15Nb0.15Y0.10O3−δ single-phase perovskites were synthesized. Before electrical measurements, materials were characterized using X-ray diffraction (XRD), scanning electron microscopy...
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Water uptake and energetics of the formation of barium zirconate based multicomponent oxides
PublicationA group of multi-component oxides based on BaZrO3 have been prepared using a solid-state reaction method and examined in terms of their water uptake and thermodynamics of formation. Depending on the type and amount of acceptor substitution, the synthesized compounds exhibit various proton defect concentrations, reaching up to 0.2 mol/mol for a compound containing 10 different elements in the B-sublattice, where 50% of them are...
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Materiały dla jednowarstwowych ogniw paliwowych
PublicationA composite material, which may be further applied as a single layer fuel cell, was synthesizes using solid state synthesis method. Composite consisted of two components. The first was a nanoeramic proton conductor - calcium doped lanthanum niobate. The second one was a nanoceramic semiconductor oxide composed of lithium, nickel and zinc oxides respectively.
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Structural change of carbon supported Pt nanocatalyst subjected to a step-like potential cycling in PEM FC
PublicationIn this paper we present detailed X-ray absorption fine structure (XAFS), X-ray diffraction (XRD) and transmission electron microscopy (TEM) investigations of the changes in the local geometric and electronic structure of Pt nanoparticles used as a cathode catalyst in proton exchange membrane fuel cell (PEMFC), working under controlled potential cycling conditions.
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Determination of ionic conductivity in the Bi-Si-O and Pb-Si-O glasses
PublicationImpedance spectroscopy measurements in various gas atmospheres were carried out in order to explain the doubts about the type of carriers and the mechanism of electrical conductivity in Bi-Si-O and Pb-Si-O glasses. In bismuth silicate glass, a typical ionic conductivity with oxygen ions as charge carriers was observed. The level of electrical conductivity of the glass at 400 °C was 5 × 10−8 S·cm−1 , with the activation energy of...
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Proton-Electron Hole Interactions in Sr(Ti,Fe)O3−δ Mixed-Conducting Perovskites
PublicationOxides in which total electrical conductivity is determined by the partial conductivities of three types of charge carriers i.e. holes/ electrons, oxygen ions, and protons are key components of well-functioning proton ceramic fuel cells. Apart from electrochemical properties also easily modified microstructure is an important feature of the electrodes. In the paper, a group of SrTi1−xFexO3−δ (STF, x = 0.2–0.8) perovskites prepared...
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A strong preference for the TA/TA dinucleotide step discovered for an acridine-based, potent antitumor dsDNA intercalator, C-1305: NMR-driven structural and sequence-specificity studies
PublicationTriazoloacridinone C-1305, a potent antitumor agent recommended for Phase I clinical trials, exhibits high activity towards a wide range of experimental colon carcinomas, in many cases associated with complete tumor regression. C-1305 is a well-established dsDNA intercalator, yet no information on its mode of binding into DNA is available to date. Herein, we present the NMR-driven and MD-refined reconstruction of the 3D structures...
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Structure and transport properties of triple-conducting BaxSr1−xTi1−yFeyO3−δ oxides
PublicationIn this work, BaxSr1−xTi1−yFeyO3−δ perovskite-based mixed conducting ceramics (for x = 0, 0.2, 0.5 and y = 0.1, 0.8) were synthesized and studied. The structural analysis based on the X-ray diffraction results showed significant changes in the unit cell volume and Fe(Ti)–O distance as a function of Ba content. The morphology of the synthesized samples studied by means of scanning electron microscopy has shown different microstructures...
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Water uptake analysis of acceptor-doped lanthanum orthoniobates
PublicationIn this work, lanthanum orthoniobates doped with either antimony, calcium, or both have been synthesized and studied. The water uptake of the investigated materials has been analyzed by means of thermogravimetric studies. The results show the difference between the thermodynamics of hydration between the lanthanum orthoniobate system and other proton conducting ceramics. The relation between the water uptake and effective acceptor...
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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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Local atomic order in low Pt-content nanocatalysts investigated in situ by XAS
PublicationThe unique features of X-ray absorption spectroscopy allow investigations of nanosized catalysts for fuel cells under working conditions. We present the results of an experiment carried out on a low Pt content electrocatalyst supported by a mesoporous heteropolyacid salt and used at the cathode of a proton exchange membrane fuel cell (PEMFC). The analysis of the EXAFS signal at the Pt L3-edge indicates that upon operating the fuel...
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Enhanced acceptor concentration, proton conductivity, and hydration in multicomponent rare‐earth ortho‐niobates
PublicationThe structural properties of (La0.2Nd0.2Sm0.2Gd0.2Eu0.2)1−xCaxNbO4−δ (x = 0–0.05) series have been studied by X-ray powder diffraction at room temperature. The thermal properties were investigated using thermogravimetry, from which the concentration of proton defects was determined. Additionally, dilatometry studies were carried out, from which the thermal expansion coefficients and the phase transition temperature between low-...
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Torsional elasticity and energetics of F1-ATPase
PublicationFoF1-ATPase is a rotary motor protein synthesizing ATP from ADP driven by a cross-membrane proton gradient. The proton flow through the membrane-embedded Fo generates the rotary torque that drives the rotation of the asymmetric shaft of F1. Mechanical energy of the rotating shaft is used by the F1 catalytic subunit to synthesize ATP. It was suggested that elastic power transmission with transient storage of energy in some compliant...
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Optimization of microstructure and properties of acceptor-doped barium cerate
PublicationThe presented research concerns acceptor doped barium cerate and the attempts of improvement of its production method that would allow obtaining the solid electrolyte characterized by the particular properties. The authors suggest combining two production methods, molten salt synthesis and self-combustion, in order to achieve the compound material that has some of the advantages of both of the initial methods. An impact of nickel...
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9 - Solid oxide fuel and electrolysis cells
PublicationIn this chapter, the fundamental reactions, the geometrical designs, the material requirements, and the status of SOFCs and SOECs are presented. In the following seven chapters, the most important components of an SOC are described and the chapter ends with a summary and outlook. The described components are: (i) oxygen-ion conductors (electrolyte), (ii) anode materials for SOFCs (cathode in SOEC mode), (iii) cathode materials...
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Configurational and Conformational Preferences in Stereoselective Acylations of N-Methyl-1,3-diaminopropane with Acyl Chlorides
PublicationEvidence for a stereoinduction profile of the reaction of N-methyl-1,3-diaminopropane with acyl chlorides was provided. A possibility to engage in intramol. CH2···HN and Cl···H-N interactions and the proton migration process to the methylamino group leads to the E secondary amides carrying the N···H+···N or N-H···N bridges, that show unusual spectroscopic images. Empirical relations between the ΔδC chem. shift differences,...
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T1 RELAXATION TIME CALLIBRATION IN MAGNETIC RESONANCE IMAGING USING NANODIAMOND PHANTOMS
PublicationMRI is increasingly used in radiation treatment planning because of the excellent soft tissue contrast in the obtained images. It allows more precise definition of the boundaries between healthy tissues and those affected by cancerous lesions. To obtain good image quality, the difference in signal between two types of tissue must be significant despite the noise so it must be properly calibrated. This calibration includes...
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublicationFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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Cation sensing by diphenyl-azobenzocrowns
PublicationMetal cations complexation and proton binding by 13- and 16-membered diphenyl-azobenzocrowns and diphenyl-hydroxyazobenzocrowns were studied in acetonitrile using spectroscopic methods: UV–vis spectroscopy, spectrofluorimetry, and 1H NMR spectroscopy. Phenyl moieties in benzene rings were found to affect binding strength alkali and alkaline earth metal cations and hydrogen ion, and affect tautomeric equilibrium of hydroxyazobenzocrowns....
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A XAS study of a highly diluted Pt electrocatalyst operating in PEM fuel cells
PublicationWe present an X-ray absorption spectroscopy (XAS) study of a low Pt content catalyst layer(Pt loading 0.1 mg c2) operating at the cathode of a proton exchange membrane fuel cell(PEMFC). This catalyst is based on the use of a mesoporous inorganic matrix as a support forthe catalyst Pt nanoparticles. Due to the high Pt dilution, in situ measurements of itsstructural properties by XAS are challenging and suitable experimental strategies...
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Performance of a single layer fuel cell based on a mixed proton-electron conducting composite
PublicationMany of the challenges in solid oxide fuel cell technology stem from chemical and mechanical incompatibilities between the anode, cathode and electrolyte materials. Numerous attempts have been made to identify compatible materials. Here, these challenges are circumvented by the introduction of a working single layer fuel cell, fabricated from a composite of proton conducting BaCe0.6Zr0.2Y0.2O3-δ and a mixture of semiconducting...
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Additive manufacturing of Proton-Conducting Ceramics by robocasting with integrated laser postprocessing
PublicationA hybrid system combining robocasting and NIR laser postprocessing has been designed to fabricate layers of mixed proton-electron conducting Ba0.5La0.5Co1-xFexO3-δ ceramic. The proposed manufacturing technique allows for the control of the geometry and microstructure and shortens the fabrication time to a range of a few minutes. Using 5 W laser power and a scanning speed of 500 mm⋅s− 1, sintering of a round-shaped layer with an...
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Rotation Triggers Nucleotide-Independent Conformational Transition of the Empty β Subunit of F1-ATPase
PublicationF1-ATPase (F1) is the catalytic portion of ATP synthase, a rotary motor protein that couples proton gradients to ATP synthesis. Driven by a proton flux, the F1 asymmetric γ subunit undergoes a stepwise rotation inside the α3β3 headpiece and causes the β subunits’ binding sites to cycle between states of different affinity for nucleotides. These concerted transitions drive the synthesis of ATP from ADP and phosphate. Here, we study...
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A DSC and NMR-Relaxation study of the molecular mobility of water protons interacting with chemically modified starches
PublicationChanges in the mobility of water protons in the chemically modified starches (CMS)–water system are studied by differential scanning calorimetry and NMR relaxation. The amounts of unfrozen water at negative temperatures and additional (after gelation) unfrozen for CMS are lower than those for native starch. The proton spin–spin relaxation time T2 for CMS samples, conventionally attributed to the water fraction in starch granules,...
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Dynamic characteristics of the proton exchange membrane fuel cell module
PublicationThe paper describes a fuel cell based system and its performance. The system is based on two fuel cell units, DC/DC converter, DC/AC inverter, microprocessor control unit, load unit, bottled hydrogen supply system and a set of measurement instruments. In the study presented in the paper a dynamic response of the proton exchange membrane (PEM) fuel cell system to unit step change load as well as to periodical load changing cycles...
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Performance and Stability in H2S of SrFe0.75Mo0.25O3-δ as Electrode in Proton Ceramic Fuel Cells
PublicationThe H2S-tolerance of SrFe0.75Mo0.25O3-δ (SFM) electrodes has been investigated in symmetric proton ceramic fuel cells (PCFC) with BaZr0.8Ce0.1Y0.1O3-δ (BZCY81) electrolyte. The ionic conductivity of the electrolyte under wet reducing conditions was found to be insignificantly affected in the presence of up to 5000 ppm H2S. The fuel cell exhibited an OCV of about 0.9 V at 700 °C, which dropped to about 0.6 V and 0.4 V upon exposure...
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Influence of temperature and nitrogen pressure on the test without active gases for high-temperature proton exchange membrane fuel cells
PublicationHigh-Temperature Proton-Exchange Membrane Fuel Cells (HT-PEMFCs) are a candidate for electrical energy supply devices in more and more applications. Most notably in the aeronautic industry. Before any use, an HT-PEMFC is preheated and after that supplied with its active gases. Only at this state, the diagnostics can be performed. A method of testing not requiring a complete start-up would be beneficial for many reasons. This article...
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Molecular mobility of water protons under interaction with chemically modified starches. DSC and HMR-relaxation investigations
PublicationThe change of water protons mobility in the system chemically modified starches – water were investigated by DSC and NMR-relaxation methods. The amount of unfrozen water at subzero temperature as well as additional unfrozen water which appears after gelatinization have lower values for chemically modified starches in comparison with the native starch. The proton spin-spin relaxation time Т2 for chemically modified starch samples,...