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Search results for: methane hydrate
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Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation
PublicationIn this paper, the solubility of methane in water along the 400 bar isobar is determined by computer simulations using the TIP4P/Ice force field for water and a simple LJ model for methane. In particular, the solubility of methane in water when in contact with the gas phase and the solubility of methane in water when in contact with the hydrate has been determined. The solubility of methane in a gas–liquid system decreases as temperature...
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Hydraty metanu jako źródło energii
PublicationHydraty metanu są strukturami krystalicznymi, składającymi się z cząsteczki gazu otoczonej cząsteczkami wody. Koncentrują one ogromne ilości metanu - szacuje się, że ok. 10 tys. Gt węgla organicznego jest uwięzionych w złożach hydratów. Dwukrotnie przewyższa to ilość węgla organicznego dostępnego w postaci konwencjonalnych paliw kopalnych
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Biosynthesis of methanol from methane by Methylosinus trichosporium OB3b
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Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations
PublicationIn this work, we shall estimate via computer simulations the homogeneous nucleation rate for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were used for water and methane, respectively. To estimate the nucleation rate, the seeding technique was employed. Clusters of the methane hydrate of different sizes were inserted into the aqueous phase of a two-phase gas–liquid...
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Photoconversion of carbon dioxide to methane and light hydrocarbons
PublicationFotokonwersja ditlenku węgla do lekkich węglowodorów jest czystym i przyjaznym dla środowiska procesem, pozwalającym na obniżenie emisji CO2 przy jednoczesnym generowaniu paliwa. Badanie efektywności procesu fotokonwersji CO2 prowadzono w obecności promieniowania UV-Vis, pary wodnej oraz fotokatalizatorów Ag-TiO2, Au-TiO2, Ag/Au-TiO2 otrzymanych w mikroemulsji woda/AOT/cykloheksan. Najwyższą aktywność w procesie fotoredukcji...
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Synthesis and comprehensive structural and physicochemical characterization of dutasteride hydrochloride hydrate solvates
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Solubility of carbon dioxide in water: Some useful results for hydrate nucleation
PublicationIn this paper, the solubility of carbon dioxide (CO2) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and the TraPPE model for CO2. In particular, the solubility of CO2 in water when in contact with the CO2 liquid phase and the solubility of CO2 in water when in contact with the hydrate have been determined. The solubility of CO2 in a liquid–liquid...
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The effects of calcium–silicate–hydrate (C–S–H) seeds on reference microorganisms
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Synthesis of nickel nanocapsules and carbon nanotubes via methane CVD
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Methane formation over TiO2–based photocatalysts: reaction pathways
PublicationThe effects of organic impurities adsorbed or incorporated into semiconductors structure on the photocatalytic products are noteworthy. For this purpose, the as-prepared Ag, Au and Pdmodified TiO2 samples were exposed to UV-vis irradiation in various gas atmospheres (CO2, N2, 600 ppm CO2 in N2, and 13CO2) in order to clarify the route of CH4 formation in the process of photocatalytic CO2 reduction. In the presented research it...
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Development of Gas Sensor Array for Methane Reforming Process Monitoring
PublicationThe article presents a new method of monitoring and assessing the course of the dry methane reforming process with the use of a gas sensor array. Nine commercially available TGS chemical gas sensors were used to construct the array (seven metal oxide sensors and two electrochemical ones). Principal Component Regression (PCR) was used as a calibration method. The developed PCR models were used to determine the quantitative parameters...
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Weakly Hydrated Solute of Mixed Hydrophobic–Hydrophilic Nature
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in studies of solvation phenomena in aqueous solutions. Concurrently, density functional theory calculations and ab initio molecular dynamics simulations deliver the solvation shell picture at the molecular detail level. The mentioned techniques allowed us to gain insights into the structure and energy of the hydrogen bonding network of water molecules around methylsulfonylmethane...
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Simplified AutoDock force field for hydrated binding sites
Publicationhas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
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Model equations for interactions of hydrated species in transmembrane transport
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Fate of Dipole-Bound Anion States when Hydrated
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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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Bis(ammonium) Zoledronate Dihydrate
PublicationNeutralization of 2-(1-imidazole)-1-hydroxyl-1,1`-ethylidenediphosphonic acid (zoledronic acid) by an excess of ammonia yielded bis(ammonium) zoledronate dihydrate, {C5H8N2O7P2 2−, 2(H4N+), 2(H2O)}. The product is readily soluble in water and forms monocrystals for which the X-ray structural analysis was carried out. The zoledronic anion is of double negative charge due to deprotonation of three P–OH groups and protonation of the...
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Detonations in hydrogen-methane-air mixtures in semi confined flat channels
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Anaerobic consortia mediate Mn(IV)-dependent anaerobic oxidation of methane
PublicationManganese-dependent anaerobic oxidation of methane (Mn-AOM) is a major methane sink and vital to mitigating global warming. However, it is difficult for microorganisms to mediate electron transfer between the hardly dissolved CH4 and insoluble Mn(IV) minerals, leading to poor understanding of species mediating Mn-AOM. This study successfully enriched an anaerobic consortium mediating AOM driven by Mn-dependent respiratory growth,...
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A first-principles study of electron attachment to the fully hydrated bromonucleobases
PublicationDegradation mechanism of four brominated nucleobases (BrX), potential DNA radiosensitizers, is studied in explicit water solution, using ab initio molecular dynamics. Several fs long dynamics is needed to localize an electron on the nucleobase. Produced by electron attachment BrX anion radical degrades through the bromide anion abstraction, barrier-free (purines) or with low barrier (pyrimidines), to a reactive nucleobase radical....
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Effect of Cobalt Addition on the Activity of Nanocrystalline Iron Catalysts in the Cracking of Methane Reaction
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The new analyzer based on single pellistor sensor for determination of hydrogen and methane in air
PublicationW artykule przedstawiono rezultaty niedawnych badań nad konstrukcją prostego i selektywnego analizatora do monitoringu stężenia gazów wybuchowych w powietrzu. Opisano konstrukcję takiego urządzenia i wyniki prób laboratoryjnych dla gazowych mieszanin wzorcowych.
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Experimental and numerical study on spontaneous ignition of hydrogen and hydrogen-methane jets in air
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Effect of Individual Components of Lignocellulosic Biomass on Methane Production and Methanogen Community Structure
PublicationOne of the major factors that influences the economic feasibility of biogas production is the availability of digestible feedstocks. There is little research on the influence of the chemical composition of biomass on biogas synthesis, especially with regard to the content of lignocellulosic materials. Therefore, the aim of this study was to estimate how differences in the content of cellulose and lignin in lignocellulosic biomass...
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Inverse Potassium Hydride: A Theoretical Study
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Inverse Sodium Hydride: A Theoretical Study
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Impact of methane occurrence on iron speciation in the sediments of the Gdansk Basin (Southern Baltic Sea)
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Stal Metale & Nowe Technologie
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Molecular Dynamics of Complexes of Atosiban with Neurohypophyseal Receptors in the Fully Hydrated Phospholipid Bilayer
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Scattering of electron from hydride molecules: PH3.
PublicationArtykuł prezentuje zmierzone całkowite przekroje czynne na rozpraszanie elektronów dla PH3 w zakresie energii 0.5-370eV. Wyniki otrzymane za pomocą metody transmisyjnej zostały porównane z dostępnymi danymi doświadczalnymi i teoretycznymi. Przeprowadzono również analizę zachowania się całkowitego przekroju czynnego w funkcji energii dla drobin izoelektronowych zawierających wodór i atomy pierwiastków z trzeciego okresu (SiH4, PH3,H2S,...
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Determination of carbon monoxide, methane and carbon dioxide in refinery hydrogen gases and air by gas chromatography
PublicationW pracy przedstawiono metodę oznaczania śladowych zawartości tlenku węgla, metanu oraz dwutlenku węgla w rafineryjnych gazach wodorowych oraz powietrzu; granica oznaczalności metody wynosi odpowiednio 0,15, 0,15 oraz 0,20 mikro-gram/litr. Zaprezentowano w pracy prostą modyfikację chromatografu gazowego wyposażonego w detektor płomieniowo-jonizacyjny (FID). Zastosowano kolumnę typu PorapakQ, dodatkowo połączono szeregowo z krótką...
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Brewery spent grain valorization through fermentation: Targeting biohydrogen, carboxylic acids and methane production
PublicationThis study investigated three different fermentation approaches to explore the potential for producing biohydrogen, carboxylic acids, and methane from hydrolysates of thermally dilute acid pretreated brewer's spent grains (BSG). Initially, the research focused on maximizing the volumetric hydrogen production rate (HPR) in the continuous dark fermentation (DF) of BSG hydrolysates by varying the hydraulic retention time (HRT). The...
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Cu supported on various oxides as a candidate catalyst for dry methane reforming in DIR-SOFCs systems
PublicationA series of Cu-support systems were tested as potential candidates for DIR-SOFC (Direct Internal Reforming SOFC) catalysts towards a dry reforming of methane (DRM). The various supports (-Al2O3, CeO2, ZrO2, SrTiO3) with comparable specific surface area (SSA), and additionally -Al2O3 with SSA an order of magnitude larger than that of the other supports has been applied. The obtained Cu-support systems were characterized in terms...
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Evaluation of effectiveness of hydrated lime additive in protecting asphalt concrete against water and frost
PublicationArtykuł przedstawia wyniki badań laboratoryjnych odporności betonu asfaltowego z dodatkiem wapna hydratyzowanego na działanie wody i mrozu. Niszczące oddziaływanie wody i mrozu oceniano przez zestawienie wytrzymałości na pośrednie rozciąganie i modułu sztywnosci sprężystej przed i po laboratoryjnej symulacji działania wody i mrozu zmodyfikowaną metodą Lottmana. Działanie 2 środków adhezyjnych (wapna hydratyzowanego i aminu tłuszczowego)...
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Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublicationTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
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An Easy and Ecological Method of Obtaining Hydrated and Non-Crystalline WO3−x for Application in Supercapacitors
PublicationIn this work, we report the synthesis of hydrated and non-crystalline WO3 flakes (WO3−x) via an environmentally friendly and facile water-based strategy. This method is described, in the literature, as exfoliation, however, based on the results obtained, we cannot say unequivocally that we have obtained an exfoliated material. Nevertheless, the proposed modification procedure clearly affects the morphology of WO3 and leads to loss...
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Methane (CH4) calibration set of FTIR spectra
Open Research DataThe calibration spectra for CH4 concentration calibration were supplied with this dataset
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Investigation of stability of ester-urethane prepolymers
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Microwave radiation in the synthesis of urethane prepolymers
PublicationThis paper describes the use of microwave radiation in the synthesis of urethane prepolymers in bulk (without solvent). The prepolymers were synthesized using 1,6-hexamethylene diisocyanate (HDI) and poly (ε-caprolactone) diol (PCL) at a molar ratio of 4:1. The reaction was carried out without a catalyst in the reactor with a conventional heating system (oil bath) or in the microwave reactor (MW Reactor NOVA 09) at temperatures...
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Low temperature growth of carbon nanotubes from methane catalytic decomposition over nickel supported on a zeolite
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Methane emissions from mangrove soils in hydrologically disturbed and reference mangrove tidal creeks in southwest Florida
PublicationStudies have suggested that some mangrove soils might contribute to wetland methane (CH4) production and emissions, especially when the mangroves are disturbed. CH4 emissions were measured seasonally from nine locations on two mangrove creeks on Naples Bay in southwest Florida, USA. One of the tidal creeks has been impacted in the past few decades with alteration of upstream watersheds and freshwater inflows; the other creek was...
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Influence of Ionic Liquid Structure on Supported Ionic Liquid Membranes Effectiveness in Carbon Dioxide/Methane Separation
PublicationThis paper indicates the possibility of application of imidazolium ionic liquids immobilized in polymeric supports—supported ionic liquid membranes—in CO2 separation from gaseous streams (e.g., biogas). Imidazolium salts containing alkyl fluoride anions, bis(trifluoromethylsulfonyl)imide and trifluoromethanesulfonate, selectively separating CO2 were used. The permeability of CO2 through membranes was investigated under gas pressure...
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Biochemical assays of intensified methane content in biogas from low-temperature processing of waste activated sludge
PublicationAnaerobic digestion (AD) is implemented as an important ‘waste to energy’ approach for converting organic-rich byproducts such as sewage sludge into biogas and nutrient-rich digestate. Sewage sludge consists of primary sludge and waste activated sludge (WAS), and low biodegradability of WAS limits methane production. This study presents the influence of the low-temperature pretreatment (LT-PT) of WAS on the efficiency of AD. Different...
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Theoretical and Economic Evaluation of Low-Cost Deep Eutectic Solvents for Effective Biogas Upgrading to Bio-Methane
PublicationThis paper presents the theoretical screening of 23 low-cost deep eutectic solvents (DESs) as absorbents for effective removal of the main impurities from biogas streams using a conductor-like screening model for real solvents (COSMO-RS). Based on thermodynamic parameters, i.e., the activity coefficient, excess enthalpy, and Henry’s constant, two DESs composed of choline chloride: urea in a 1:2 molar ratio (ChCl:U 1:2), and choline...
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublicationIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
PublicationIn the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl...
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Strong-coupling character of superconducting phase in compressed selenium hydride
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Hexakis(1-methylimidazole-kN3)iron(II) dichloride dihydrate
PublicationTytułowy związek, [Fe(C4H6N2)6]Cl2.2H2O jest izostrukturalny z odpowiednimi związkami Co, Ni i Ru. W kompleksowym kationie żelazo(II) jest koordynowane oktaedrycznie przez sześć ligandów 1-metyloimidazolowych. Jon ujemny jest agregatem dwóch jonów chlorkowych i dwóch cząsteczek wody połączonych wiązaniami wodorowymi.
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Ni/cerium Molybdenum Oxide Hydrate Microflakes Composite Coatings Electrodeposited from Choline Chloride: Ethylene Glycol Deep Eutectic Solvent
PublicationCerium molybdenum oxide hydrate microflakes are codeposited with nickel from a deep eutectic solvent-based bath. During seven days of exposure in 0.05 M NaCl solution, the corrosion resistance of composite coating (Ni/CeMoOxide) is slightly reduced, due to the existence of some microcracks caused by large microflakes. Multielemental analysis of the solution, in which coatings are exposed and the qualitative changes in the surface...
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Methadone is substantially less effective than morphine in modifying locomotor and brain Fos responses to subsequent methadone challenge in rats
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