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Search results for: HYDROGEN ENERGY
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Degradation Efficiency and Kinetics Analysis of an Advanced Oxidation Process Utilizing Ozone, Hydrogen Peroxide and Persulfate to Degrade the Dye Rhodamine B
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Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
PublicationWe report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well- known to dissociate via attachment of electrons at subexcitation energies....
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Nanoparticle-assisted biohydrogen production from pretreated food industry wastewater sludge: Microbial community shifts in batch and continuous processes
PublicationBiohydrogen production from industrial waste has gained a significant attention as a sustainable energy source. In this study, the enrichment of biohydrogen production from pretreated dissolved air flotation (DAF) sludge, generated from food industry wastewater treatment plants, was investigated using SiO2@Cu-Ag dendrites cor- e–shell nanostructure (NS). The effect of NS on the changes of the microbial community and biohydrogen...
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Structural properties of hydration shell around various conformations of simple polypeptides
PublicationIn this paper we investigate structural properties of water within the solvation shell around the peptide core created by a well-defined conformation of polypeptide chain. The following secondary structures are investigated: linear (straight chain), and three helices PII (polyproline-like), 310, and α. We propose using the two-particle contribution to entropy as a rational measure of the water structural ordering within the solvation...
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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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Capping ligand initiated CuInS2 quantum dots decoration on, ZnIn2S4 microspheres surface under different alkalinity levels resulting in different hydrogen evolution performance
PublicationSurface distribution of quantum dots (QDs) at the semiconductor matrix caused by synthesis condition (e.g. pH of solution during coupling) could lead to different photocatalytic activity. Thus, achieving an optimal covering of semiconductor matrix by QDs has been challenging. Herein, the influence of the alkalinity level of aqueous decoration medium for the coupling of mercaptoundecanoic acid (MUA) capped CuInS2 quantum dots (CIS)...
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Reduction of CO2 Emissions from Offshore Combined Cycle Diesel Engine-Steam Turbine Power Plant Powered by Alternative Fuels
PublicationDiverse forms of environmental pollution arise with the introduction of materials or energy that exert adverse effects on human health, climate patterns, ecosystems, and beyond. Rigorous emission regulations for gases resulting from fuel combustion are being enforced by the European Union and the International Maritime Organization (IMO), directed at maritime sectors to mitigate emissions of SOx, NOx, and CO2. The IMO envisions...
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Electron scattering from 2-methyl–1,3-butadiene,C5H8, molecules: Role of methylation
PublicationWe report cross-section results from experimental and theoretical investigations into electron collisions with the 2-methyl–1,3-butadiene [C5H8] molecule. The current results are compared with our previous results for the 1,3-butadiene [C4H6] molecule, a structural homologue of 2-methyl–1,3-butadiene, to investigate how the methylation (the substitution of hydrogen atom by a methyl group) affects the shape and/or magnitude of the...
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Improved electrocatalytic response toward hydrogen peroxide reduction of sulfanyl porphyrazine/multiwalled carbon nanotube hybrids deposited on glassy carbon electrodes
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An enhanced electrochemical nanohybrid sensing platform consisting of reduced graphene oxide and sulfanyl metalloporphyrazines for sensitive determination of hydrogen peroxide and l -cysteine
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Wpływ mikrostruktury stali o podwyższonej wytrzymałości na niszczenie wodorowe = Influence o higher strength steel microstructure on hydrogen destruction
PublicationW artykule przedstawiono niszczenie wodorowe stali 18G2A i jej symulowanej strefy wpływu ciepła (SWC). Jako parametry niszczenia wodorowego wybrano względne wartości energii zniszczenia, wydłużenia, przewężenia i wytrzymałości na rozciąganie. Parametry te wyznaczono w próbie odkształcania z małą prędkością na próbkach okrągłych gładkich. Stwierdzono, że stal 18G2A w środowisku kwaśnym podczas polaryzacji katodowej jest bardziej...
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Electron Density from Balmer Series Hydrogen Lines and Ionization Temperatures in Inductively Coupled Argon Plasma Supplied by Aerosol and Volatile Species
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Nowoczesne metody termochemicznej konwersji biomasy w paliwa gazowe, ciekłe i stałe = Modern methods of thermochemical biomass conversion into gas, liquid and solid fuels
PublicationBiomass utilization through direct- or co-combustion with coal, based on coal, hydrogen and oxygen compounds chemical energy conversion into heat in boilers, is simultaneously the cheapest and - according to experts - economically least effective solution. In case of heat and electricity production in cogeneration process in biomass fueled heat and power stations (wood, straw, energetic plants, RDF etc), investment costs are little...
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Ultrafast degradation of brilliant cresyl blue under hydrodynamic cavitation based advanced oxidation processes (AOPs)
PublicationThe study highlights effectiveness of hydrodynamic cavitation (HC) in the degradation of effluents polluted by Brilliant Cresyl Blue (BCB) dye. Optimal process parameters were cavitation number 0.27, inlet pressure 1.70 bar, temperature 20 °C and pH 7. The efficiency of HC was investigated in combination with other advanced oxidation processes, including the addition of external oxidants (hydrogen peroxide, ozone, and sodium persulfate)...
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Application of Spinel and Hexagonal Ferrites in Heterogeneous Photocatalysis
PublicationSemiconducting materials display unique features that enable their use in a variety of applications, including self-cleaning surfaces, water purification systems, hydrogen generation, solar energy conversion, etc. However, one of the major issues is separation of the used materials from the process suspension. Therefore, chemical compounds with magnetic properties have been proposed as crucial components of photocatalytic composites,...
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Photocatalytic hydrogen evolution from glycerol-water mixture under visible light over zinc indium sulfide (ZnIn2S4) nanosheets grown on bismuth oxychloride (BiOCl) microplates
PublicationZnIn2S4 (ZIS) is one of the widely studied photocatalyst for photocatalytic hydrogen evolution applications due to its prominent visible light response and strong reduction ability. However, its photocatalytic glycerol reforming performance for hydrogen evolution has never been reported. Herein, the visible light driven BiOCl@ZnIn2S4 (BiOCl@ZIS) composite was synthesized by growth of ZIS nanosheets on a template-like hydrothermally...
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A comparative study on the decolorization of Tartrazine, Ponceau 4R, and Coomassie Brilliant Blue using persulfate and hydrogen peroxide based Advanced Oxidation Processes combined with Hydrodynamic Cavitation
PublicationDecolorization of Ponceau 4R, Tartrazine, and Coomassie Brilliant Blue (CBB) was studied using hybrid processes of hydrodynamic cavitation (HC) with potassium persulfate (KPS) and hydrogen peroxide (H2O2). The different properties of these dyes such as hydrophobicity, molecular structures, and molecular weights provided this opportunity to investigate the effects of these factors by comparing the decolorization values of the dyes....
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LSD1-, EDS1- and PAD4-dependent conditional correlation among salicylic acid, hydrogen peroxide, water use efficiency and seed yield inArabidopsis thaliana
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Gordon decomposition of the static dipole polarizability of the relativistic hydrogen-like atom: application of the Sturmian expansion of the first-order Dirac-Coulomb Green function.
PublicationWyprowadzono analityczne wyrażenie dla statycznej polaryzowalności dipolowej relatywistycznego atomu jednoelektronowego w stanie podstawowym. Dokonano rozkładu Gordona polaryzowalności. Pokazano, że polaryzowalność ma charakter czysto konwekcyjny.
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Experimental and DFT insights into an eco-friendly photocatalytic system toward environmental remediation and hydrogen generation based on AgInS2 quantum dots embedded on Bi2WO6
PublicationBismuth tungstate (Bi2WO6) can work as a photocatalyst but suffers from rapid recombination of photogenerated charge carriers. Herein, density functional theory (DFT) simulations revealed that the formation of a thermodynamically stable AgInS2(112)/Bi2WO6(010) heterojunction could promote charge separation and enhance the photoactivity of Bi2WO6. To confirm these theoretical predictions, a new type of photocatalysts in the form...
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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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Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublicationHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublicationWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublicationIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublicationShape memory and self-healing polymer nanocomposites have attracted considerable attention due to their modifiable properties and promising applications. The incorporation of nanomaterials (polypyrrole, carboxyl methyl cellulose, carbon nanotubes, titania nanotubes, graphene, graphene oxide, mesoporous silica) into these polymers has significantly enhanced their performance, opening up new avenues for diverse applications. The...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Electric and magnetic dipole shielding constans for the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla stałych ekranowania elektrycznego i magnetycznego relatywistycznego atomu wodoropodobnego w stanie podstawowym.
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Koncepcja i modelowanie wysokoobrotowego napędu elektrycznego turbosprężarki. Zastosowanie w ogniwach paliwowych pojazdów samochodowych
PublicationAbstract: Electrical vehicles powered by hydrogen fuel cells become a potential alternative to conventional vehicles. The polymer electrolyte membrane (PEM) are typical fuel cells used in fuel cell vehicle (FCV). The global efficiency of a PEM fuel cell stack is greatly impacted by the use of a motorized compressor for the air supply system. The motor-compressor set-up may consume up to 19 % of the energy supplied by the PEM fuel...
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Tuning the work function of graphite nanoparticles via edge termination
PublicationGraphite nanoparticles are important in energy materials applications such as lithium-ion batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the nanoparticles allows local control of lithiation behaviour in LIBs, and the potential of zero charge of electrocatalysts and supercapacitors. Using large scale density functional theory (DFT) calculations, we find that the surface termination of multilayer...
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A new look at two polymorphic crystal structures of dibenzoylmethane: relationship between the crystal packing and the hydrogen atom position revealed by quantum chemistry and quantum crystallography methods
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Susceptibility of Cr-Ni-Mn steel to the hydrogen degradation in boiler fuel = Podatnośc stali Cr-Mn-Ni na niszczenie wodorowe w paliwie kotłowym
PublicationStal 34HNM poddana różnym obróbkom cieplnym wykazała skłonność do korozji naprężeniowej w pomiarach ze stałą niską szybkością rozciągania i do zmęczenia korozyjnego niskocyklowego. Mechanizmem zniszczenia była degradacja wodorowa. Możliwe źródła pochłaniania wodoru to: korozja, degradacja węglowodorów z tworzeniem się kwasów organicznych i promotorów wnikania wodoru.
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Magnetic field-induced electric quadrupole moment in the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla elektrycznego momentu kwadrupolowego, indukowanego przez zewnętrzne pole magnetyczne w relatywistycznym atomie wodoropodobnym w stanie podstawowym. Wykazano, że jest to efekt czysto relatywistyczny.
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New examples of N^(+)-H···^(-)S hydrogen bonds: Synthesis and X-ray study of selected secondary ammonium tri-tert-butoxysilanethiolates
PublicationTri-tert-butoksysilanotiol reagując z aminami drugorzędowymi: Et2NH, morfoliną, dicykloheksyloaminą i 2,2,4,4-tetrametylopiperydyną daje odpowiednie sole amoniowe. Jak wykazują rentgenowskie badania strukturalne wszystkie te związki tworzą w ciele stałym jednostki dimeryczne {RS(-), R'NH2(+)}2, powiązane wiązaniami wodorowymi typu: N(+)-H···(-)S.
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublicationOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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A study of the kinetics of bismuth telluride synthesis by an oxide reduction method
PublicationThe kinetics of a reduction of bismuth and tellurium oxides in a hydrogen atmosphere, leading to the formation of thermoelectric bismuth telluride is investigated. The evaluation of the reaction kinetics was based on a thermogravimetric analysis performed in non-isothermal conditions. A non-parametric analysis method and the Friedman method were used for the evaluation of the data. Additionally, for a better understanding of the...
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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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Boron-Doped Diamond/GaN Heterojunction—The Influence of the Low-Temperature Deposition
PublicationWe report a method of growing a boron-doped diamond film by plasma-assisted chemical vapour deposition utilizing a pre-treatment of GaN substrate to give a high density of nucleation. CVD diamond was deposited on GaN substrate grown epitaxially via the molecular-beam epitaxy process. To obtain a continuous diamond film with the presence of well-developed grains, the GaN substrates are exposed to hydrogen plasma prior to deposition....
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Technological solutions to landfill management: Towards recovery of biomethane and carbon neutrality
PublicationInadequate landfill management poses risks to the environment and human health, necessitating action. Poorly designed and operated landfills release harmful gases, contaminate water, and deplete resources. Aligning landfill management with the Sustainable Development Goals (SDGs) reveals its crucial role in achieving various targets. Urgent transformation of landfill practices is necessary to address challenges like climate change,...
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublicationThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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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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Morphology, Photocatalytic and Antimicrobial Properties of TiO2 Modified with Mono- and Bimetallic Copper, Platinum and Silver Nanoparticles
PublicationNoble metal nanoparticles (NMNPs) enhanced TiO2 response and extended its activity under visible light. Photocatalytic activity of TiO2 modified with noble metal nanoparticles strongly depends on the physicochemical properties of NMNPs. Among others, the differences in the size of NMNPs seems to be one of the most important factors. In this view, the effect of the metal’s nanoparticles size, type and amount on TiO2 photocatalytic...
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Design, engineering, and performance of nanorod-Fe2O3@rGO@LaSrFe2-Co O6 (n = 0, 1) composite architectures: The role of double oxide perovskites in reaching high solar to hydrogen efficiency
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Wpływ obecności i struktury warstwy azotowanej oraz stanu naprężeń na niszczenie wodorowe stali = Effect of presence and structure of nitrided layer, and stress state on hydrogen degradation of steels
PublicationPrzedstawiono wyniki badań wpływu azotowania według dwóch technologii na niszczenie wodorowe stali stopowej, oceniane w próbach powolnego rozciągania. Różną podatność na niszczenie wodorowe przypisano różnej mikrostrukturze warstw azotowanych oraz stanom naprężeń, wpływającym na dyfuzję i pułapkowanie wodoru.
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Organic-inorganic composites consisted of poly(3,4-ethylenedioxythiophene)and Prussian Blue analogues
PublicationThe organic-inorganic material consisted of poly(3,4-ethylenedioxythiophene) (pEDOT) and copper hexacyanoferrate (Cuhcf) was synthesized. The pEDOT film with Fe(CN)63−/4− as counter-ions potentiodynamically polarized in aqueous CuCl2 electrolyte brings about stable hybrid material (pEDOT/Cuhcf) performing single redox activity of FeII/III at a formal potential Ef = 0.61 V (vs. Ag/AgCl/0.1 M KCl) and less clearly shaped two redox...
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Deep Eutectic Solvents: Properties and Applications in CO2 Separation
PublicationNowadays, many researchers are focused on finding a solution to the problem of global warming. Carbon dioxide is considered to be responsible for the “greenhouse” effect. The largest global emission of industrial CO2 comes from fossil fuel combustion, which makes power plants the perfect point source targets for immediate CO2 emission reductions. A state-of-the-art method for capturing carbon dioxide is chemical absorption using...
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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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Electrochemistry from first-principles in the grand canonical ensemble
PublicationProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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Wastewater treatment by means of advanced oxidation processes based on cavitation – A review
PublicationHydrodynamic and acoustic cavitation combined with advanced oxidation processes (AOPs), including, among others, the Fenton process, is a promising alternative to the technologies of wastewater treatment technologies in use today. The present review discusses processes based on cavitation combined with AOPs and evaluates their effectiveness in oxidation of organic contaminants. Complete degradation of, among others, p-nitrotoluene,...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublicationBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublicationA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...