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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Scheelite-Type Wide-Bandgap ABO4 Compounds (A = Ca, Sr, and Ba; B = Mo and W) as Potential Photocatalysts for Water Treatment
PublikacjaIn the present study, alkaline-earth metal scheelite-type compounds ABO4 (A = Ca, Sr, Ba, B = Mo, W) synthesized by a hydrothermal method were systematically studied. The as-obtained photocatalysts were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), Brunauer-Emmett-Teller surface area analysis (BET), UV–Vis diffuse reflectance spectroscopy (DR/UV-Vis), photoluminescence, and thermoluminescence (TL)...
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Controlling the europium oxidation state in diopside through flux concentration
PublikacjaThis paper explores the connection between the H3BO3 flux concentration and the co-existence of Eu2+ and Eu3+ dopants within CaMgSi2O6 crystals (diopside). The samples were synthesised using a solid-state synthesis method under varying atmospheric conditions, including oxidative (air), neutral (N2), and reductive (H2/N2 mixture) environments. Additionally, some materials underwent chemical modification by partially substituting...
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Evolution of charge density wave order in continuous solid solutions Lu(Ni1-xCox)C2
PublikacjaPseudo-ternary solid solutions, Lu(Ni1-xCox)C2 (0 ≤ x ≤ 1), were studied by means of powder X-ray diffraction, differential thermal analysis as well as electrical resistivity and heat capacity measurements. The crystal structure of the Lu(Ni1-xCox)C2 series, as investigated by means of X-ray powder diffraction, is of structure type CeNiC2, space group Amm2, Pearson symbol oS8. The structural analysis reveals a non-monotonous evolution,...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Electrochemically Induced Synthesis of Triphenylamine-based Polyhydrazones
PublikacjaTriphenylamine-based hydrazones were subjected to electropolymerization process that gave well conductive hydrazone based polymers. The first example of polyhydrazone formation during the electrochemical process was shown. The estimation of polymer structure was demonstrated using IR spectroelectrochemistry. The EPR spectroelectrochemistry allowed to explain why in some cases dimer couldn’t be formed. The results of electrochemical,...
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Red Algae – An Alternative Source of Carbon Material for Energy Storage Application
PublikacjaNew electrode material obtained by pyrolysis of aquatic biomass macro (red algae) soaked with glucose solution has been characterized by SEM, EDX and Raman spectroscopy. Graphitized carbon was identified by Raman spectroscopy. Galvanostatic cyclic polarization of the materials in contact with 1M LiPF6 electrolyte in EC:DMC (1:1 v/v) and Li as a counter electrode was performed. Specific capacity of the novel material was enhanced...
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Ammonium <i>O</i>,<i>O</i>'-diethyl dithiophosphate
PublikacjaIn the title compound, NH4+·(C2H5O)2PS2−, the ammonium cation is connected by four charge-assisted N−H···S hydrogen bonds to four tetrahedral O,O'-diethyl dithiophosphate anions, forming layers parallel to (100). The polar and non-polar constituents of the layers are stacked alternately along [100]. Interlacing of the external ethyl groups...
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Weak localization competes with the quantum oscillations in a natural electronic superlattice: The case of Na1.5(PO2)4(WO3)20
PublikacjaWe report an investigation of the combined structural and electronic properties of the bronze Na1.5(PO2)4(WO3)20. Its low-dimensional structure and possible large reconstruction of the Fermi surface due to charge density wave instability make this bulk material a natural superlattice with a reduced number of carriers and Fermi energy. Signatures of multilayered two-dimensional (2D) electron weak localization are consequently reported,...
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Identification of diagnostic parameter sensitivity during dynamic processes of a marine engine
PublikacjaChanging some parameters of the engine structure alters the emission of harmful components in the exhaust gas. This applies in particular to the damage of charge exchange system as well as fuel system and engine supercharger. These changes are much greater during the dynamic states and their accompanying transitional processes. The different sensitivity of diagnostic parameters to the same force, coming from the engine structure, but...
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Dynamic Charging of Electric Buses as a Way to Reduce Investment Risks of Urban Transport System Electrification
PublikacjaNight charging and fast charging are currently the two most common systems for charging electric buses. Despite the fact that numerous trial installations were started, neither of these two systems has obtained unqualified approval of the users. The alternative is to charge vehicles in motion - dynamic charging which combines the advantages of trolleybus transport and of electric buses. One of the advantages is the reduction of...
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Efficiency and proportions of waste tyre pyrolysis products depending on the reactor type—A review
PublikacjaThis article discusses the current use of different pyrolytic reactors, their constructions and operating principles regarding the yields of main products of waste tyre pyrolytic recycling. Whether one makes a larger or smaller profit, or even a loss due to a surcharge being levied on waste tyre recycling, depends on the sale of the pyrolysis products (gas, char, oil), the proportions and market prices of which differ. The cheapest...
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Hard carbon derived from rice husk as low cost negative electrodes in Na-ion batteries
PublikacjaHere, we report the synthesis of hard carbon materials (RH) made from natural rice husk through a single pyrolysis process and their application as an anode in sodium-ion batteries. The studies show that the electrochemical properties of RHs are affected by the treatment temperatures, which determine the materials morphology, in particular, their degree of graphitization and extent of continuous channels (nanovoids). The latter...
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Polaron hopping conduction in manganese borosilicate glass
PublikacjaA study on a novel material - manganese borosilicate glass without alkali metals, was reported. It was found that the obtained samples containing high amount of manganese oxide (60MnO–xSiO2–(40 − x)B2O3, x = 5, 10, 15, 20 and 30 mol%) were amorphous and homogeneous. XPS measurements showed that most of manganese ions are at oxidation level of Mn2 + ions and the mean oxidation level slightly moves toward higher value, with increasing...
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Parallel computations in the volunteer based Comcute system
PublikacjaThe paper presents Comcute which is a novel multi-level implemen- tation of the volunteer based computing paradigm. Comcute was designed to let users donate the computing power of their PCs in a simplified manner, requiring only pointing their web browser at a specific web address and clicking a mouse. The server side appoints several servers to be in charge of execution of particular tasks. Thanks to that the system can survive...
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Four-body recombination in organic bulk heterojunction solar cells: an alternative interpretation
PublikacjaWe demonstrate a new interpretation of the previously reported quadrimolecular recombination in organic bulk heterojunction solar cells. It is suggested that the recently described (Szmytkowski 2012 Phys. Status Solidi RRL 6 300) interaction between exciton and electron–hole Langevin bound pair formed across the donor–acceptor interface is a four-particle process. This is in opposition to the treatment of this effect as a three-particle...
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Closed-form expression for the magnetic shielding constant of the relativistic hydrogenlike atom in an arbitrary discrete energy eigenstate: Application of the Sturmian expansion of the generalized Dirac–Coulomb Green function
PublikacjaWe present analytical derivation of the closed-form expression for the dipole magnetic shielding constant of a Dirac one-electron atom being in an arbitrary discrete energy eigenstate. The external magnetic field, by which the atomic state is perturbed, is assumed to be weak, uniform, and time independent. With respect to the atomic nucleus we assume that it is pointlike, spinless, motionless, and of charge Ze. Calculations are...
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On the tendency of temperature and electric field dependences of interface recombination in P3HT:PCBM organic bulk heterojunction solar cells
PublikacjaWe demonstrate theoretical explanation of the temperature and electric field dependences of recombination coefficients in an organic P3HT:PCBM bulk heterojunction solar cell. Based onthe model of interface recombination, two analytical formulas describing the relative ratio of the interface (γI ) to the Langevin (γL) recombination coefficients have been derived. Our analysis indicates that the sign of parameters φT and φF determines...
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Magnetic field effects in dye-sensitized solar cells controlled by different cell architecture
PublikacjaThe charge recombination and exciton dissociation are generally recognized as the basic electronic processes limiting the efficiency of photovoltaic devices. In this work, we propose a detailed mechanism of photocurrent generation in dye-sensitized solar cells (DSSCs) examined by magnetic field effect (MFE) technique. Here we demonstrate that the magnitude of the MFE on photocurrent in DSSCs can be controlled by the radius and...
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Fluorine ions in photocatalysts’ synthesis: an obstacle or an ally? The investigation of photocatalysts in Ti-O-F system
PublikacjaTitanium(IV) oxide (TiO2) is one of the most promising photocatalysts, which is expected to be applied in the photocatalytic degradation of xenobiotics. For sustainable development and green chemistry approach recently, much effort has been paid to enhance TiO2 photocatalytic activity in UV-vis light by modifying its structure. The photocatalytic process’s complexity cannot be simply described as electron-hole pairs generations...
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Modeling the electrical characteristics of P3HT:PCBM bulk heterojunction solar cells: Influence of the interface recombination
PublikacjaThe interface recombination of charge carriers located in the material with lower permittivity (Szmytkowski 2009 Chem.Phys.Lett. 470 123) has been implemented for the first time to calculate the electrical characteristics of the donor-acceptor P3HT:PCBM bulk heterojunction solar cell. In order to estimate the photocurrent density in this system, a simple analytical formula has been derived. We have obtained a very good agreement...
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π-Conjugated Donor-acceptor Polyelectrolytes: Toward Artificial Photosynthesis
PublikacjaGreat advances have been made in the development of conjugated polyelectrolytes (CPEs), which provide tunable properties including water solubility and processability, main-chain exciton and charge transport, variable energy light absorption and fluorescence, non-covalent interactions, and formation of tertiary structures via self-assembly.[1] These characteristics allow CPEs to be considered for use in various optoelectronic applications,...
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Ultrasonic spectroscopy of silicon single crystal
PublikacjaSpecimens of Si single crystals with different crystal orientation [100] and [110] were studied by the electro-ultrasonic spectroscopy (EUS) and Resonant Ultrasonic Spectroscopy (RUS). A silicon single crystal is an anisotropic crystal, so its properties are different in different directions in the material relative to the crystal orientation. EUS is based on interaction of two signals: electric AC signal and ultrasonic signal,...
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Charge-based deep level transient spectroscopy of B-doped and undoped polycrystalline diamond films
PublikacjaThe undoped and B-doped polycrystalline diamond thin film was synthesized by hot filament chemical vapor deposition and microwave plasma, respectively. The structural characterization was performed by scanning electron microscopy, X-ray diffraction and Raman spectroscopy. The electrical properties of synthesized diamond layer were characterized by dc-conductivity method and charge deep level transient spectroscopy. The B-doped...
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Pulsed UV-irradiated Graphene Sensors for Ethanol Detection at Room Temperature
PublikacjaA graphene-based gas sensor fabricated in a FET (GFET) configuration and its sensitivity towards ethanol and methane is reported. Detection of ethanol at the level of 100 ppm was observed under pulsed UV irradiation and after cleaning by UV light in the N2 ambient. Reduction of the frequency of UV irradiation pulses resulted in increased changes in sensor resistance in the presence of ethanol. Improved sensing behavior was ascribed...
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Properties of Barium Cerate-Zirconate Thin Films
PublikacjaIn this work, we review several experimental results showing the electrical properties of barium cerate-zirconate thin films and discuss them in view of the possible influence of various factors on their properties. Most of the presented Ba(Ce, Zr, Y)O3 thin films were formed by the pulsed laser deposition (PLD) technique, however thin films prepared using other methods, like RF magnetron sputtering, electron-beam deposition, powder...
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Design and Application of Magnetic Photocatalysts for Water Treatment. The Effect of Particle Charge on Surface
PublikacjaCore-interlayer-shell Fe3O4/SiO2/TiO2, CoFe2O4/SiO2/TiO2 and BaFe12O19/SiO2/TiO2 magnetic photocatalysts were obtained. A water-in-oil microemulsion system with suitable surfactants was used for functionalization of the magnetic core with silica interlayer and TiO2-based photocatalyst. Uncoated and coated particles were characterized by electrophoretic meaurements, X-ray diffractometry (XRD), scanning electron microscopy (SEM),...
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Extended phase diagram of RNiC2 family: Linear scaling of the Peierls temperature
PublikacjaPhysical properties for the late-lanthanide-based RNiC2 (R = Dy, Ho, Er, and Tm) ternary compounds are reported. All the compounds show antiferromagnetic ground state with the Néel temperature ranging from 3.4 K for HoNiC2 to 8.5 K for ErNiC2. The results of the transport and galvanomagnetic properties confirm a charge density wave state at and above room temperature with transition temperatures TCDW = 284, 335, 366, and 394 K for...
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Relativistic two-dimensional hydrogen-like atom in a weak magnetic field
PublikacjaA two-dimensional (2D) hydrogen-like atom with a relativistic Dirac electron, placed in a weak, static, uniform magnetic field perpendicular to the atomic plane, is considered. Closed forms of the first- and second-order Zeeman corrections to energy levels are calculated analytically, within the framework of the Rayleigh–Schrödinger perturbation theory, for an arbitrary electronic bound state. The second-order calculations are...
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Novel method for metal-oxide glass composite fabrication for use in thermoelectric devices
PublikacjaA novel method for thermoelectric materials fabrication using a reduction of oxide precursors in hydrogen was reported. On the example of Bi-Sb, Bi-Sb-Te and Te-Ag-Ge-Sb compounds it was shown that this simple and easy method is suitable for fabrication of two-, three- and even multicomponent thermoelectric materials. It allows controlling a composition, microstructure and even type a of electrical charge carriers. As a result...
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Photocatalytic activity of nitrogen doped TiO2 nanotubes prepared by anodic oxidation: The effect of applied voltage, anodization time and amount of nitrogen dopant
PublikacjaNitrogen doped TiO2 nanotube arrays were prepared by anodizing Ti foils in an organic electrolyte containing specified amounts of urea as nitrogen precursor. The photocatalytic activity of the samples was evaluated by analyzing the degradation kinetics of phenol in water. The influence of tubes’ length, tubes’ surface morphology and amount of nitrogen in the TiO2 lattice on hydroxyl radical formation efficiency, photocatalytic...
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Magnetizability of the relativistic hydrogenlike atom in an arbitrary discrete energy eigenstate: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaThe Sturmian expansion of the generalized Dirac--Coulomb Green function [R.\/~Szmytkowski, J.\ Phys.\ B 30 (1997) 825; erratum 30 (1997) 2747] is exploited to derive a closed-form expression for the magnetizability of an arbitrary discrete state of the relativistic one-electron atom with a point-like, spinless and motionless nucleus of charge $Ze$. The result has the form of a double finite sum involving the generalized hypergeometric...
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Evidence for solid state electrochemical degradation within a small molecule OLED
PublikacjaAcridone derivative have been synthesised and used as OLED (Organic Light Emitting Diode) emitters which were found to be electroactive. Electrochemical investigations showed a side reaction takes place inside an active layer which diminished the overall device efficiency. By using a dopant and host active layer architecture, the formation of the by product was removed. The by-product was identified as a σ-dimer formed inside an...
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Recent advances on magnetic carbon-related materials in advanced oxidation processes of emerging pollutants degradation
PublikacjaRecently, carbon-related materials have been proposed to improve the charge separation of the photogenerated carriers in the semiconductor matrices’ and surface properties. Carbon-related materials may act as co-catalysts, enhancing the pollutants adsorption on the surface, improving the charge carriers separation and photocatalyst stability and providing more active centres for photocatalytic reactions. This review summarizes...
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Chitosan-coated coconut shell composite: A solution for treatment of Cr(III)-contaminated tannery wastewater
PublikacjaTannery industry generates a large amount of Cr(III)-contaminated wastewater daily. Unless properly treated, not only this effluent contaminates the water body, but also damages the environment and threatens public health. This batch study investigates the feasibility of chitosan-coated coconut shells as a low-cost material for removing Cr(III) from tannery wastewater. Both chitosan and coconut shell (CS) waste are abundantly available...
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Cascading transitions toward unconventional charge density wave states in the quasi-two-dimensional monophosphate tungsten bronze P4W16O56
PublikacjaSingle crystals of the m = 8 member of the low-dimensional monophosphate tungsten bronzes (PO2)4(WO3)2m family were grown by chemical vapour transport technique and the high crystalline quality obtained allowed a reinvestigation of the physical and structural properties. Resistivity measurements revealed three anomalies at TC1 = 258 K, TC2 = 245 K and TC3 = 140 K, never observed until now. Parallel X-ray diffraction investigations...
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Bis(ammonium) Zoledronate Dihydrate
PublikacjaNeutralization 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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Detailed investigation of the phase transition inKxP4W8O32and experimental arguments for a charge density wave due to hidden nesting
PublikacjaDetailed structural and magnetotransport properties of monophosphate tungsten bronze Kx(PO2)4(WO3)8 single crystals are reported. Both galvanomagnetic and thermal properties are shown to be consistent with a charge density wave electronic transition due to hidden nesting of the quasi-1D portion of the Fermi surface. We also observe the enhancement of electronic anisotropy due to reconstruction of the Fermi surface at the Peierls...
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: III. Selection of X@C60 Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Trapped Neutral Atom Quantum Computing Devices
PublikacjaThe selection of guest atoms X of X@C60 MBBs for TBN of trapped neutral atom quantum computing devices is reported. Assuming the all-optical quantum computing as a final target stage, the two criteria are most important: the charge q accumulated on the C60 host must be as low as possible, and the atom X must have one or more available excited states within the band falling into the low energy window of neutral C60 molecule electronic...
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Determination of pseudocapacitance chan ges of nickel oxide NiO electrode with use of dynamic electrochemical impedancje spectroscopy
PublikacjaThe electrochemical capacitors (ECs) are attractive energy storage devices which can be applied in many electronic products (e.g., cameras, laptops, cell phones) or hybrid electric vehicles (HEV). The energy storage in ECs is based on capacitive (the electrical double layer charging/discharging) and pseudocapacitive (additional charge provided by faradic reaction) phenomena. Considering the electrodes exhibiting pseudocapacitance,...
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Fluorescence of nanodiamond cocktails: pH-induced effects through interactions with comestible liquids
PublikacjaFluorescent nanodiamonds with nitrogen-vacancy centers have become important nanoscale probes for sensing and imaging. The surface chemistry of the nanodiamonds influences their emission, interactions, and quantum properties. In this work, we propose to utilize fluorescent nanodiamonds as photostable markers for investigation of comestible liquids. We prepared nanodiamond/comestibles suspensions/cocktails with a wide range of pH...
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Widening of the electroactivity potential range by composite formation – capacitive properties of TiO2/BiVO4/PEDOT:PSS electrodes in contact with an aqueous electrolyte
PublikacjaComposites based on the titania nanotubes were tested in aqueous electrolyte as a potential electrode material for energy storage devices. The nanotubular morphology of TiO2 was obtained by Ti anodization. TiO2 nanotubes were covered by a thin layer of bismuth vanadate using pulsed laser deposition. The formation of the TiO2/BiVO4 junction leads to enhancement of pseudocapacitance in the cathodic potential range. The third component,...
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Unraveling a novel microwave strategy to fabricate exposed {001}/{101} facets anatase nanocrystals: Potential for use to the elimination of environmentally toxic metronidazole waste
PublikacjaThis study present a novel microwave strategy to fabricate highly active anatase particles, exposing {101} and {001} facets. Microwave treatment time was shown to determine the growth of crystals in a certain direction. To the best of our knowledge, it is the first report revealing that the contact time of TiO2 crystals with fluorine ions during the microwave process affects the formed morphology, in particular exposed facets ratio....
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublikacjaAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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A Theoretical and Experimental Study of Moderate Temperature Alfa Type Stirling Engines
PublikacjaThe Stirling engine is a device that allows conversion of thermal energy into mechanical energy with relatively high efficiency. Existing commercial designs are mainly based on the usage of high temperature heat sources, whose availability from renewable or waste heat sources is significantly lower than that of moderate temperature sources. The paper presents the results of experimental research on a prototype alpha type Stirling...
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Selected anionic and cationic surface active agents determined in river sediments – the Klodnica catchment
PublikacjaSurface active agents (SAAs) are specific compounds that contain hydrophilic/ hydrophobic group in their molecules named as amphiphilic structures. According to charge on the hydrophilic part of surfactants they can be classified into three main groups: anionic, cationic and non-ionic compounds. Due to the amphiphilic structure of SAAs they have specific properties (e.g. ability to adsorption at different surfaces, reduction of...
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Preparation and Characterization of Nanomaterial Consisting of Silica Aerogel & Carbon Tested as an Electrode in Non-Aqueous Media Containing Lithium Salt.
PublikacjaSilica aerogel (SiO2ag) was combined with carbonaceous material in the pyrolysis process of hydrocarbons. The obtained nanocomposite SiO2ag/C was amorphous, partially preserving the porous structure of SiO2ag. The specific surface area changes from 445.6 m2/g for pure SiO2ag to 205.52 m2/g SiO2ag/C. The 29Si MAS-NMR shows a three-dimensional matrix with silicon atoms connected to other silicon atoms by four...
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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
PublikacjaThe 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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Additive Effect of Bromides and Chlorides on the Performance of Perovskite Solar Cells Fabricated via Sequential Deposition
PublikacjaA two-step sequential deposition method has been applied to prepare the solar cells with two types of perovskites Cs0.15FA0.85Pb(I0.95Cl0.05)3 and Cs0.15FA0.85Pb(I0.95Br0.05)3. In order to obtain the perovskite layers, the different sources of bromine and chlorine atoms were used for synthesis. The performance and time stability of chloride-based photocells are worse in comparison to the bromide-based devices. It can be explained...
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Two kinds of oxygen vacancies in lithium titaniate doped with copper as detected by EPR
PublikacjaLithium titanate (Li1+xTi2-xO4) doped with Cu2+ ions was synthesized by sol-gel processing method. The structure and morphology are characterized by X-ray Diffraction (XRD), X-ray Photoemission Spectroscopy (XPS), Scanning Electron Microscopy (SEM) and Electron Paramagnetic Resonance (EPR). Spin Hamiltonian parameters describing Zeeman and hyperfine interaction for 63Cu2+ ions were obtained from EPR spectra simulations. The spectra...