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Search results for: RESIDUE-BINARY CONVERSION
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Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
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Radix-4 dft butterfly realization with the use of the modified quadratic residue number system
PublicationW pracy przedstawiono algorytm realizacji mnożenia zespolonego z użyciem zmodyfikowanego kwadratowego zmodyfikowanego systemu liczbowego (mqrns) oraz jego zastosowanie do wykonania obliczenia motylkowego dft dla podstawy 4. pokazano też wstępne rezultaty implementacji w układzie xilinx fpga.
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Sample preparation procedure for the determination of polycyclic aromatic hydrocarbons in petroleum vacuum residue and bitumen
PublicationThis paper describes a novel method of samplepreparation for the determination of trace concentrations ofpolycyclic aromatic hydrocarbons (PAHs) in high-boilingpetroleum products. Limits of quantitation of the investigatedPAHs in materials of this type range from tens ofnanograms per kilogram to <20 μg/kg. The studies revealedthat in order to separate most of interferences from theanalytes without a significant loss of PAHs, it...
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Effect of band gap on power conversion efficiency of single-junction semiconductor photovoltaic cells under white light phosphor-based LED illumination
PublicationOn the basis of the detailed balance principle, curves of efficiency limit of single-junction photovoltaic cells at warm and cool white light phosphor-based LED bulbs with luminous efficacy exceeding 100 lm/W have been simulated. The effect of energy band gap and illuminance on the efficiencies at warm and cool light is discussed. The simulations carried out show that maximum power conversion efficiency at 1000 lx reaches 52.0%...
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Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
PublicationThe achievement of highly efficient power conversion efficiency (PCE) is a big concern for non-fullerene organic solar cells (NF-OSCs) because PCE can depend on numerous variables. Here, new five novel acceptor molecules without fullerenes were developed and investigated using DFT (density functional theory) and TD-DFT (time dependent-density functional theory). Compared to the recently synthesized molecule (PZ-dIDTC6), the developed...
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Thermodynamic study of binary mixtures of toluene with ionic liquids, 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, 1-hexyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide and 1-butylpyridinium bis(trifluoromethylsulfonyl)imide
PublicationDensities, refractive indices and viscosities at 293.15, 298.15, 303.15, 308.15 and 313.15 K of binary mixtures of toluene with 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, 1-hexyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide and 1-butylpyridinium bis(trifluoromethylsulfonyl)imide have been measured over the miscible region at p = 0.1 MPa. From the experimental data, values of excess molar volume,...
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Binary and Ternary Core–Shell Crystals of Polynuclear Coordination Clusters via Epitaxial Growth
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Role of MnO in manganese–borate binary glass systems: a study on structure and thermal properties
PublicationStructural and thermal properties of x MnO−(100−x)B2O3 (where x=40, 50 and 60 mol%) glass samples have been investigated with the employment of various techniques. Fourier transform infrared spectroscopy results revealed the influence of MnO on glass matrix. Decrease of B–O bond-related band intensities has been observed. MnO addition was found to introduce broken [BO2O−]n chains. Differential scanning calorimetry (DSC) measurements...
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Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
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The effect of a unique halide-stabilizing residue on the catalytic properties of haloalkane dehalogenase DatA fromAgrobacterium tumefaciensC58
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‘Green’ multi - residue methods for the determination of high importance currently used pesticides in environmental samples
PublicationThe purpose of the research has been to develop and apply ‘green’ analytical methodologies to control and monitor the level of currently used pesticides from different chemical groups in aqueous samples. For extraction of analytes solid - phase microextraction (SPME) and dispersive liquid - liquid microextraction (DLLME) have been applied and compared. For SPME, commonly used materials for coating fibers include: polydimethylsiloxane...
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Green method of conversion of geraniol to value-added products in the presence of selected minerals
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Integration of multi-interface conversion channel using FPGA for modular photonic network
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Higher harmonics of converter currents in energy conversion system of small water plants
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Efficiency analysis of an energy conversion system for a variable speed small hydropower plant
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Conditions for measurement, analog-to-digital conversion and frequency analysis of irregularities of profile surface
PublicationPrzedstawiono uwarunkowania pomiaru, przetwarzania analogowo-cyfrowego i analizy częstotliwościowej nierówności powierzchni toczonych dla celów rozpoznawania ich głównych składowych. Przedstawiono ograniczenia w pomiarze igłą, która odwzorowuje nierówności poprzeczne. Podano zależności parametrów pomiaru cyfrowego nierówności warunkujące zakresy ich rozpatrywania. Dla wartości przedziału próbkowania, dla którego nie jest spełnione...
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Nitrogen conversion during treatment of various type of wastewater in multistage treatment wetlands
PublicationThe objective of this investigation was to recognize nitrogen speciation during wastewater treatment in three multistage TWs (MTWs), which are assuming more a most effective in nitrogen removal than single stage TWs. Carried out investigations and analysis enable for determination of conditions, relationships and processes responsible for nitrogen conversions in subsequent stages of MTWs. In treated wastewater and reject water...
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Effectiveness of a dual surface modification of metallic interconnects for application in energy conversion devices
PublicationA dual surface modification of an SOFC metallic interconnect with a Gd2O3 layer and an MnCo2O4 coating was evaluated. The tested samples were oxidized for 7000 h in air at 1073 K. Oxidation products were characterized using XRD, SEM-EDS, and confocal Raman imaging, and ASR was measured. The effect of gadolinium segregation at grain boundaries in Cr2O3 was evaluated using S/TEM-EDS. Area specific-resistance was measured and fuel...
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Comprehensive thermodynamic analysis of the CAES system coupled with the underground thermal energy storage taking into account global, central and local level of energy conversion
PublicationA key aspect of CAES is the optimal configuration of the thermodynamic cycle. In this paper, the situation of cooperation between the current conventional power plants and wind farms is analyzed, and then, based on thermodynamic models, the process of storing thermal and electrical energy in the CAES system coupled with a heat storage and recovery is developed. Therefore, three levels can be distinguished, namely: the global level...
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Micro Arc Oxidation of Mechanically Alloyed Binary Zn-1X (X = Mg or Sr) Alloys
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Binary Grating of Subwavelength Silver and Quantum Wires as a Photonic-Plasmonic Lasing Platform With Nanoscale Elements
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Surface Properties and Photocatalytic Activity of KTaO3, CdS, MoS2 Semiconductors and Their Binary and Ternary Semiconductor Composites
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Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements
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Chromogenic Substrates of Bovine β-Trypsin: The Influence of an Amino Acid Residue in P1 Position on Their Interaction with the Enzyme
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Residue-Pole Methods for Variability Analysis of S-parameters of Microwave Devices with 3D FEM and Mesh Deformation
PublicationThis paper presents a new approach for variability analysis of microwave devices with a high dimension of uncertain parameters. The proposed technique is based on modeling an approximation of system by its poles and residues using several modeling methods, including ordinary kriging, Adaptive Polynomial Chaos (APCE), and Support Vector Machine Regression (SVM). The computational cost is compared with the traditional Monte-Carlo...
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ChemInform Abstract: Modern Methods of Thermochemical Biomass Conversion into Gas, Liquid and Solid Fuels
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Direct conversion of biomass to nanoporous activated biocarbons for high CO2 adsorption and supercapacitor applications
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Thermochemical conversion strategies of biomass to biofuels, techno-economic and bibliometric analysis: A conceptual review
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Ultraviolet to near-infrared down-conversion in Bi3+–Yb3+ co-doped YAM phosphor
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Sustainable polylysine conversion to nitrogen‐containing porous carbon flakes: Potential application in supercapacitors
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Synthesis and photo-conversion of androsta- and pregna-5,7-dienes to vitamin D3-like derivatives
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Engineering TADF, Mechanochromism, and Second Harmonic Up- conversion Properties in Regioisomeric Substitution Space
PublicationThis research article explores the distinct TADF efficiency of three donor-acceptor based regio-isomers: DPAOCN (ortho- isomer), DPAMCN (meta-isomer), and DPAPCN (para-isomer). DPAPCN exhibits maximum TADF efficiency in both solution and solid-state with an impressive reverse inter-system crossing (RISC) rate of ~ 106 s-1; the underlying cause being the minimum singlet-triplet splitting energy or ∆EST and maximum SOC (spin-orbit...
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Influence of conductive carbon and MnCo2O4 on morphological and electrical properties of hydrogels for electrochemical energy conversion
PublicationIn this work, a strategy for one-stage synthesis of polymer composites based on PNIPAAm hydrogel was presented. Both conductive particles in the form of conductive carbon black (cCB) and MnCo2O4 (MCO) spinel particles were suspended in the three-dimensional structure of the hydrogel. The MCO particles in the resulting hydrogel composite acted as an electrocatalyst in the oxygen evolution reaction. Morphological studies confirmed...
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Thermodynamic study of binary mixtures of 2-propanol with ionic liquids, 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, 1-hexyl-3-methylimidazolium trifluoromethanesulfonate and triethylhexylammonium bis(trifluoromethylsulfonyl)imide
PublicationIn this work, densities, speeds of sound, refractive indices and viscosities of three binary mixtures containing the ionic liquids 1-hexyl-3-methylimidazolium bis(trifluoromethyl-sulfonyl)imide, 1-hexyl-3-methylimidazolium trifluoromethanesulfonate and triethylhexyl-ammonium bis(trifluoromethylsulfonyl)imide, mixed with 2-propanol at wide temperature and composition ranges at atmospheric pressure have been measured. From these...
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Binding of anionic Pt(ii) complexes in a dedicated organic matrix: towards new binary crystalline composites
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A Systematic and Comparative Study of Binary Metal Catalysts for Carbon Nanotube Fabrication Using CVD and Laser Evaporation
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Solubility of sulfanilamide in binary solvents containing water: Measurements and prediction using Buchowski-Ksiazczak solubility model
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field
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Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain
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Micelle-bound conformations of neurohypophyseal hormone analogues modified with a Cα-disubstituted residue: NMR and molecular modelling studies
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Activity and primary characterization of enzyme from Thermus ruber cells catalyzing conversion of maltose into trehalose
PublicationTermofilna bakteria Thermus ruber wytwarza syntazę trehalozy użyteczną do jednoetapowego przekształcania maltozy w trehalozę. Enzym ten wykazuje największą aktywność w temperaturze 65 C przy pH 6,5. Największą wydajność wytwarzania enzymu osiągano podczas hodowli drobnoustroju w temp. 55 stC w podłożu zawierającym 0,5% peptonu,0,1% ekstraktu drożdżowego oraz 0,% maltozy lub skrobi.
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Ag modified ZnO microsphere synthesis for efficient sonophotocatalytic degradation of organic pollutants and CO2 conversion
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Quantitative structure activity relationships for the conversion of nitrobenzimidazolones and nitrobenzimidazoles by DT-diaphorase: implications for the kinetic mechanism
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Conversion of Geraniol into Useful Value-Added Products in the Presence of Catalysts of Natural Origin: Diatomite and Alum
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Highly efficient conversion of waste plastic into thin carbon nanosheets for superior capacitive energy storage
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Tuning of the Anti-Breast Cancer Activity of Betulinic Acid via Its Conversion to Ionic Liquids
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Conversion of waste biomass to designed and tailored activated chars with valuable properties for adsorption and electrochemical applications
PublicationWaste biomass, a renewable energy source, is inexpensive material that has great potential in sorp-tion and electrochemical application. The selected waste materials (corncobs, coconut shells, wal-nuts, and pistachio husks) allow to close the production cycle and enable material recycling, which are important aspects in the hierarchy of waste management. The proposed methodology for pro-duction and activation of biochars can be...
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Thermodynamic Analysis of a Closed-Cycle Ocean Thermal Energy Conversion Power Plant for Offshore Platforms
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Conversion of waste biomass into activated carbon and evaluation of environmental consequences using life cycle assessment
PublicationIn this article, activated carbon was produced from Lantana camara and olive trees by H3PO4 chemical activation. The prepared activated carbons were analyzed by characterizations such as scanning electron microscopy, energy-dispersive X-ray spectroscopy, Brunauer–Emmett–Teller, X-ray diffraction, thermogravimetric analysis, and Fourier transform infrared spectroscopy. H3PO4 is used as an activator agent to create an abundant pore...