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Search results for: ION EXCLUSION CHROMATOGRAPHY
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Expression of Deinococcus geothermalis Trehalose Synthase Gene in Escherichia coli and Its Enzymatic Properties
PublicationA novel trehalose synthase gene from Deinococcus geothermalis (DSMZ 11300) containing 1,692 bp reading-frame encoding 564 amino acids was amplified using PCR. The gene was ligated into pET30Ek/LIC vector and expressed after isopropyl alfa-D-thiogalactopyranoside induction in Escherichia coli BL21(DE3)pLysS. The recombinant trehalose synthase (DgeoTreS) containing a His6 tag at the C-terminus was purified by metal affinity chromatography...
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Multi-residue method for the determination of 16 recently used pesticides from various chemical groups in aqueous samples by using DI - SPME coupled with GC-MS
PublicationA simple and solvent-free multi-residue method has been optimized to determine 16 currently used pesticides from different chemical groups in aqueous samples. The extraction of analytes was carried out with direct immersion solid-phase microextraction (DI-SPME) and for the identification and quantitative determination gas chromatography coupled with mass spectrometry (GC-MS) was applied. Two commonly used adsorbent coatings have...
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Lipidomics of Staphylococcus aureus – a new insight into the antibiotic resistant phenotype
PublicationStaphylococcus aureus is an aggressive pathogen responsible for a variety of diseases, in cluding life-threatening sepsis. Many strains of these bacteria are resistant to multiple classes of antibiotics, which is a substantial clinical problem in the treatment of S. aureus infections. We developed a comprehensive untargeted lipidomic workflow, including sample preparation, liquid chromatography-quadrupole-time-of-flight mass spectrometry...
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Interaction of human serum albumin with volatiles and polyphenols from some berries
PublicationHeadspace solid-phase microextraction coupled with comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (HS-SPME/GC GCeTOFMS) identified 19 and quantified 6 monoterpenes in gooseberries, blueberries and cranberries. As a protein model human serum albumin (HSA) was used in interaction with terpenes. Specific binding of terpenes to HSA under the physiological conditions was a result of the formation...
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Assessment of Lipophilicity Indices Derived from Retention Behavior of Antioxidant Compounds in RP-HPLC
PublicationReverse phase high pressure liquid chromatography was employed in order to evaluate the lipophilicity of antioxidant compounds from different classes, such as phenolic acids, flavanones, flavanols, flavones, anthocyanins, stilbenes, xantonoids, and proanthocyanidins. The retention time of each compound was measured using five different HPLC columns: RP18 (LiChroCART, Purosphere RP-18e), C8 (Zorbax, Eclipse XDBC8), C16-Amide (Discovery...
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Characterization of home-made and regional fruit wines by evaluation of correlation between selected chemical parameters
PublicationSince the last decade of the 20th century, there has been rising interest in the production of fruit wines, as evidenced by the high number of published papers and books covering this matter. When aiming to produce quality fruit wines, it is essential to evaluate the analytical parameters of the beverage. In this context, there are a large number of analyses for the evaluation of wines and fruit wines. This article characterizes...
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Serum bisphenol A concentrations correlate with serum testosterone levels in women with polycystic ovary syndrome
PublicationThe aim of this study was to determine serum bisphenol A (BPA) concentrations using high performance liquid chromatography with tandem mass spectrometry (HPLC–MS/MS) in women with polycystic ovary syndrome (PCOS) (n=106, age range 18–40 yrs) and to evaluate its potential impact on their hormonal and metabolic profile. The control group consisted of age- and BMI-matched 80 eumenorrheic women with no clinical or biochemical hyperandrogenism....
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A new dilution-enrichment sample preparation strategy for expanded metabolome monitoring of human breast milk that overcomes the simultaneous presence of low- and high-abundance lipid species
PublicationThe complex nature of human breast milk (HBM) makes samples difficult to analyze, requiring several extraction techniques and analytical platforms to obtain high metabolome coverage. In this work, we combined liquid-liquid extraction (LLE) and solid-phase extraction (SPE) techniques to prepare HBM samples to overcome the challenge of low- and high-abundance lipid species, enabling the semiquantitative analysis of total HBM lipids...
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Determination of odour concentration by TD-GC×GC–TOF-MS and field olfactometry techniques
PublicationField olfactometry is one of the sensory techniques used to determine odour concentration, in atmospheric air, directly in emission sources. A two-dimensional gas chromatography with time of flight mass spectrometer (GC×GC–TOF-MS) allows performing the chemical characterization of various groups of chemical compounds, even in complex mixtures. Application of these techniques enabled determination of odour concentration level in...
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Contamination of Runoff Water at Gdańsk Airport (Poland) by Polycyclic Aromatic Hydrocarbons (PAHs) and Polychlorinated Biphenyls (PCBs)
PublicationAirport runoff can contain high concentrations of various pollutants, in particular polycyclic aromatic hydrocarbons (PAHs) and polychlorinated biphenyls (PCBs), the environmental levels of which have to be monitored. Airport runoff water samples, collected at the Gdańsk-Rębiechowo Airport from 2008 to 2009, were analysed for PAHs and PCBs by gas chromatography. The aromatic fractions were separated by liquid-liquid extraction...
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Application of response surface methodology to optimize solid-phase microextraction procedure for chromatographic determination of aroma-active monoterpenes in berries
PublicationMost of scientific papers concern the qualitative or semi-quantitative analysis of aroma-active terpenes in liquid food matrices. Therefore, the procedure based on solid-phase microextraction and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry for determination of monoterpenes in fresh berries was developed. The optimal extraction conditions using divinylbenzene-carboxen-polydimethylsiloxane fiber...
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Degradation kinetics and mechanism of pentoxifylline by ultraviolet activated peroxydisulfate
PublicationDegradation of pentoxifylline (PTX) by sodium peroxydisulfate (SPDS) assisted by UV irradiation has been investigated in deionized water. The treatment was more favorable over direct photolysis or peroxydisulfate oxidation alone. The effects of various parameters, including different dosage of oxidant agent, PTX concentration, initial solution pH levels, and the presence of inorganic ions like chloride, nitrate and carbonate have...
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Hydration of Oxometallate Ions in Aqueous Solution
PublicationThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
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Chemical, Physical, and Mechanical Properties of 95-Year-Old Concrete Built-In Arch Bridge
PublicationThis research aimed to determine the durability and strength of an old concrete built-in arch bridge based on selected mechanical, physical, and chemical properties of the concrete. The bridge was erected in 1925 and is located in Jagodnik (northern Poland). Cylindrical specimens were taken from the side ribs connected to the top plate using a concrete core borehole diamond drill machine. The properties of the old concrete were...
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Porosity and shape of airborne wear microparticles generated by sliding contact between a low-metallic friction material and a cast iron
PublicationThe wear of brakes in transport vehicles is one of the main anthropogenic sources of airborne particulate matter in urban environments. The present study deals with the characterisation of airborne wear microparticles from a low-metallic friction material / cast iron pair used in car brakes. Particles were generated by a pin-on-disc machine in a sealed chamber at sliding velocity of 1.3 m/s and contact pressure of 1.5 MPa. They...
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Family Tree for Aqueous Organic Redox Couples for Redox Flow Battery Electrolytes: A Conceptual Review
PublicationRedox flow batteries (RFBs) are an increasingly attractive option for renewable energy storage, thus providing flexibility for the supply of electrical energy. In recent years, research in this type of battery storage has been shifted from metal-ion based electrolytes to soluble organic redox-active compounds. Aqueous-based organic electrolytes are considered as more promising electrolytes to achieve “green”, safe, and low-cost...
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Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublicationThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
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Characteristics of La 0.8 Sr 0.2 Ga 0.8 Mg 0.2 O 3-δ -supported micro-tubular solid oxide fuel cells with LaCo 0.4 Ni 0.6-x Cu x O 3-δ cathodes
PublicationIn this study, micro-tubular solid oxide fuel cells (T-SOFCs) with extruded La0.8Sr0.2Ga0.8Mg0.2O3-δ (LSGM) electrolyte as the mechanical support and LaCo0.4Ni0.6O3-δ (LCNO) or LaCo0.4Ni0.4Cu0.2O3-δ (LCNCO) as cathodes were prepared and characterized. Partial substitution of Cu for the Ni-ion positions in the LCNO lattices was found to significantly enhance the densification and accelerate the grain growth. The porosity-corrected...
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Powering the Future by Iron Sulfide Type Material (FexSy) Based Electrochemical Materials for Water Splitting and Energy Storage Applications: A Review
PublicationWater electrolysis is among the recent alternatives for generating clean fuels (hydrogen). It is an efficient way to produce pure hydrogen at a rapid pace with no unwanted by-products. Effective and cheap water-splitting electrocatalysts with enhanced activity, specificity, and stability are currently widely studied. In this regard, noble metal-free transition metal-based catalysts are of high interest. Iron sulfide (FeS) is one...
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Synthesis, Structure, and Spectroscopic Properties of Calcium Thiophenecarboxylate Polymers. Structural Comparison with Analogous Lead Complexes
PublicationThree novel calcium coordination polymers [Ca(2tpCOO)2(2mpa)(H2O)]n (1), [Ca(3tpCOO)2(2mpa)(H2O)]n (2), and {[Ca(3tpacCOO)2(H2O)2]⋅⋅⋅H2O}n (3) (2tpCOO− or 3tpCOO− – thiophene-2- or thiophene-3-carboxylate, 3tpacCOO− – thiophene-3-acetate, 2mpa – 2-methylpropanal), were synthesised using a self-assembly method. The obtained polymers were characterised using SC-XRD, FTIR, UV-Vis DRS, thermogravimetric and luminescence analyses. The...
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Elucidating photoluminescent properties of Eu‐doped Ca–Al–Si–O(–N) glasses and the local structures of Eu ions
PublicationEuropium (Eu) ion–doped luminescent materials have attracted considerable attention for their numerous optical applications. Eu-doped Ca–Al–Si–O(–N) glasses were synthesized from a mixture of oxynitride glasses and Eu2O3 powder using a standard melt-quenching technique in a radiofrequency furnace. The source Eu trivalent ions primarily changed to Eu2+ during melting, and the ratio of Eu2+ ions increased with an increase in Eu content...
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MXene-based composites for capacitive deionization – The advantages, progress, and their role in desalination - A review
PublicationMXenes, a novel large family of 2D transition metal carbides, carbonitrides and nitrides are currently a “hot topic” in science due to their several fascinating physical and chemical properties. It follows from a rich diversity of their elemental compositions and chemical functionalities. MXenes can form composites with many substances, including polymers or metal oxides, which allows to effective “tune” MXene characteristics to...
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Reactive imines: Addition of 2-aminopyrimidine to the imine bond and isolation of the aminal from the equilibrium mixture aminal/imine
PublicationThe reaction between o-vanillin and 2-aminopyrimidine leads to the formation of a single crystalline product: aminal, 1, which results from the reaction of the initially formed imine with 2-aminopyrimidine. The reaction was followed by the NMR spectroscopy. VT NMR studies prove that in solution two major species are observed: aminal and imine and their ratio depends on the time or/and temperature with the imine content increasing...
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Concentration‐Induced Hetero‐Valent Partial‐Inverse Occupation of Infrared Phosphor
PublicationInfrared luminescent materials have evoked much attention from chemists and material scientists. Although substantial progress is made in materials design, the luminescent mechanism remains ambiguous in the complex structures, presenting major barriers to developing novel infrared luminescent materials. Herein, this study aims to deliberate a complete discussion on infrared phosphors with concentration-induced hetero-valent partial-inverse...
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How do sterols determine the antufungal activitiy of amphotericin B? Free energy of binding between the drug and its membrane targets.
PublicationAmphotericin B (AmB) is a well-known polyene antibiotic used to treat systemic fungal infections. It is commonly accepted that the presence of sterols in the membrane is essential for the AmB biological activity, that is, for the formation of transmembrane ion channels. The selective toxicity of AmB for fungal cells is attributed to the fact that it is more potent against fungal cell membranes containing ergosterol than against...
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Tracking of the broadband source of the underwater noise in the very shallow water conditions
PublicationThe paper contains the result s, both theoretical and experimental , connected with the tracking of the underwater noise source as small ships, pontoon , diver and so on. The pro blem of security in the shallow water area is the challenge for underwater acousticians. In this paper there is take n into account the detection of the sources that move on the surface of the sea or underwater in shallow...
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New coordination polymers based on a V-shaped ligand and lanthanides: Structural description and symmetry-luminescence correlation using europium as a probe
PublicationWe have synthesized new luminescent coordination polymers using 4,4'-sulfonyldibenzoic acid (H2SDA) and several lanthanide ions by open crystallization in DMF. Three different 1-D structures were obtained, as determined by single-crystal X-ray diffraction: [La(η2-NO3)(μ-SDA)(DMF)3]n (1), [Sm(η2-NO3)(μ-SDA)(DMF)2 2DMF]n (3), [Ln(η2-NO3)(μ-SDA)(DMF)2 DMF]n (Ln ¼ Eu (4), Dy (5), Ho (6), Er (7), Tm (8) and Lu(9)). A 2-D structure,...
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Snapshot of micro-animals and associated biotic and abiotic environmental variables on the edge of the south-west Greenland ice sheet
PublicationMicroinvertebrates play a role as top consumers on glaciers. In this study we tested what kind of cryoconite material the animals inhabit (mud vs granules) on the edge of the Greenland ice sheet (GrIS) in the south-west. We also tested the links between the densities of micro-fauna in cryoconite material and selected biotic (algae, cyanobacteria, bacterial abundances) and abiotic (water depth, pH, ion content, radionuclides) factors....
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Żółte barwniki organiczne w XIX-wiecznych farbach Jana Matejki - identyfikacja substancji barwiących, nośników, oraz wypełniaczy
PublicationNaturalne barwniki organiczne można znaleźć w wielu obiektach dziedzictwa kulturowego. Identyfikacja substancji barwiących obecnych w farbach historycznych dostarcza istotnych informacji dla wielu specjalistów zaangażowanych w naukę o sztuce. Identyfikacja składu farb pozwala na zastosowanie odpowiednich procedur dotyczących renowacji i konserwacji historycznych dzieł sztuki. Informacje te pozwalają na ich renowację zgodnie z decyzjami...
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Design and Microwave-Assisted Synthesis of TiO2-Lanthanides Systems and Evaluation of Photocatalytic Activity under UV-LED Light Irradiation
PublicationThe TiO2-Eu and TiO2-La systems were successfully synthesized using the microwave method. Based on the results of X-ray diffraction analysis, it was found that regardless of the analyzed systems, two crystal structures were noted for the obtained samples: anatase and rutile. The analysis, such as XPS and EDS, proved that the doped lanthanum and europium nano-particles are present only on the TiO2 surface without disturbing the...
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Comparison of the Physical and Sensory Properties of Hybrid Citrus Fruit Jaffa® Sweetie in Relation to the Parent Fruits
PublicationIn the presented study, an overall Jaffa sweetie evaluation was made to find a correlation between Citrus grandis Osbeck × Citrus paradisi Macf. and its parent fruits’ (Citrus grandis Osbeck, Citrus paradisi Macf.) properties. Based on the sensory analysis, it was found that the taste and aroma of the new hybrid fruit are close to pummelo. By the use of chromatographic analysis, the selected monoterpenes present in the fruits were...
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Concentration of Potentially Bioactive Compounds in Italian Extra Virgin Olive Oils from Various Sources by Using LC-MS and Multivariate Data Analysis
PublicationHigh quality extra virgin olive oils represent an optimal source of nutraceuticals. The European Union (EU) is the world’s leading olive oil producer, with the Mediterranean region as the main contributor. This makes the EU the greatest exporter and consumer of olive oil in the world. However, small olive oil producers also contribute to olive oil production. Beneficial effects on human health of extra virgin olive oil are well...
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Matrix solid-phase dispersion (MSPD) as simple and useful sample preparation technique for determination of polybrominated diphenyl ethers (PBDEs) in dust
PublicationIn the present study a novel analytical procedure for the determination of polybrominated diphenylethers in dust samples was developed.The main aim of the research was the selection of the optimum conditions of the matrix solid-phasedispersion before thefinal determination of polybrominated diphenyl ethers in dust samples. In order toassess the best usefulness of this technique, a favourable ratio of sample amount to the mass ofdispersing...
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Application of cyanated asphaltenes in gas-phase adsorption processes for removal of volatile organic compounds
PublicationThe paper presents an innovative, chemically modified (methylcyanated) asphaltene-based adsorbent that can be an inter-esting low-cost alternative for traditional adsorbents. Adsorption properties of adsorbents were examined by inverse gas chromatography technique, adsorption isotherms, and breakthrough curves. A significant increase in retention volume for pyridine, 2-pentanone, nitropropane, toluene, and 1-butanol was observed....
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Exposure scenario and risk assessment of infants and newborns to bisphenols and their derivatives from diapers
PublicationNewborns and infants are more sensitive to harmful compounds such as bisphenols and their derivatives because of their not fully developed detoxification mechanism. Exposure to these substances can lead to developmental problems and health consequences in adulthood. Since disposable baby diapers are used from the first days of life and remain in contact with the baby skin, it seems important to monitor the levels of endocrine disrupting chemicals...
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Analysis of pesticide residue in fruits and vegetables using analytical analytical protocol based on application of QuEChERS technique and GC-ECD system
PublicationQuEChERS sample preparation method was used for the determination of 10 pesticides and their metabolites in fruits (apple, grape) and vegetables (tomato, paprika), coupled to gas chromatography with electron capture detector (GC-ECD). The experimental parameters including amount of the sample, types of solvents, extraction time and types of sorbent at the purification stage were optimized. The GC-ECD method was validated in terms...
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Evaluation of structural change during fast transformation process of cross-linked NR into liquid NR by light pyrolysis
PublicationThe presence of cross-linked networks in rubber creates a tremendous problem for recycling and reusing of waste rubber. Fast transformation of cross-linked natural rubber (NR) into liquid natural rubber was carried out by light pyrolysis in temperature range from 240 to 300 °C in variable time (in range: 1–30 min). The transformation efficiency was evaluated by measuring the sol fraction and the cross-link density of the gel fraction....
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The influence of different glycerine purities on chemical recycling process of polyurethane waste and resulting semi‐products
PublicationChemical recycling is the most favourable recycling method due to the possibility of polyol recovery. This work is dedicatedto the utilisation of crude glycerine and polyurethane waste. It aims at determining the impact of the use of glycerine fromthe production of biodiesel with various degrees of purity as a cleavage agent on the decomposition process of polyurethanefoam. The influence of glycerine purit y on the chemical structure...
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New procedure for the control of the treatment of industrial effluents to remove volatile organosulfur compounds
PublicationWe present a new procedure for the determination of volatile organosulfur compounds in samples of industrial effluents using dispersive liquid–liquid microextraction and gas chromatography with flame photometric detection. Initially, the extraction parameters were optimized. These included: type and volume of extraction solvent, volume of disperser solvent, salting out effect, pH, time and speed of centrifugation as well as extraction...
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Evaluation of the Impact of Storage Conditions on the Biogenic Amines Profile in Opened Wine Bottles
PublicationA survey of biogenic amine (BA) profiles in opened wine bottles has been established to monitor the level of biogenic amines (BAs) in opened bottles against time and other conditions. Bottles of red and white wine were submitted to different temperatures, stopper type (screw cap, cork), and use of vacuum devices. A total of six wines made from a variety of grapes were obtained from vineyards from regions across Poland. Dispersive...
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Determination of volatile organic compounds in water samples using membrane-solid phase microextraction (M-SPME) (headspace version)
PublicationThe results of a study on the use of membrane-solid phase microextraction (M-SPME) for sampling volatile organic compounds (VOCs) from the headspace above the liquid medium are presented. The sampled VOCs were subsequently quantified by gas chromatography (GC). Two systems were compared in this study, i.e. a novel two-phase sorption system (M-SPME), and a commercial fibre. Headspace sampling using SPME was optimized with respect...
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Electronic States of Tris(bipyridine) Ruthenium(II) Complexes in Neat Solid Films Investigated by Electroabsorption Spectroscopy
PublicationWe present the electric field-induced absorption (electroabsorption, EA) spectra of the solid neat films of tris(bipyridine) Ru(II) complexes, which were recently functionalized in our group as photosensitizers in dye-sensitized solar cells, and we compare them with the results obtained for an archetypal [Ru(bpy)3]2+ ion (RBY). We argue that it is difficult to establish a unique set of molecular parameter values by discrete parametrization...
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Effective assessment of biopolymer-based multifunctional sorbents for the remediation of environmentally hazardous contaminants from aqueous solutions
PublicationPersistent contaminants in wastewater effluent pose a significant threat to aquatic life and are one of the most significant environmental concerns of our time. Although there are a variety of traditional methods available in wastewater treatment, including adsorption, coagulation, flocculation, ion exchange, membrane filtration, co-precipitation and solvent extraction, none of these have been found to be significantly cost-effective...
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Exploring novel Cd(ii) complexes with 5-methyl-4-imidazolecarboxaldehyde: synthesis, structure, computational insights, and affinity to DNA through switchSense methodology
PublicationA series of four Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde (L) with different inorganic anions within or outside the coordination sphere of general formula: [CdCl2 L2 ] (1), [CdBr2 L 2] (2), [CdI2L 2] (3), and [CdL4 ](PF6 )2 ·3H2 O (4) was synthesized through one-step and two-step reactions, respectively. All complexes were obtained as colorless crystals without the need for recrystallization and exhibited solubi- lity...
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Polymer derived SiOC/Sn nanocomposites from a low-cost single source precursor as anode materials for lithium storage applications
PublicationMetal- based materials capable of lithium (Li) alloy formation are key to realization of the next generation of high-energy density anodes for Li-ion batteries, owing to their high storage capacity. Designing a good sup- porting matrix is essential for homogeneously nesting these metallic nanodomains, to effectively utilize their high capacity while tackling the volume expansion issues. Silicon oxycarbides (SiOC), obtained via...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublicationThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Water uptake kinetics and electrical transport in BaCe0.6Zr0.2Y0.1M0.1O3−δ (M = Tb, Pr, Fe) protonic conductors
PublicationBaCe0.6Zr0.2Y0.1M0.1O3−d (M = Fe, Pr, Tb) is a mixed conducting oxide in which three mobile charge carriers – oxygen ion, electron/hole, and protonic defects – are present. These types of materials have gained much interest as electrode materials for protonic ceramic fuel cells (PCFCs) and protonic ceramic electrolysis cells (PCECs). In this study, the water uptake and oxygen transport properties of different BaCe0.6Zr0.2Y0.1M0.1O3−d...
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Screen-printed Sn-doped TiO2 nanoparticles for photocatalytic dye removal from wastewater: A technological perspective
PublicationTiO2 is widely used as a photocatalyst with a wide band gap, which limited its application. Ion doping and formulating a high-quality screen-printing paste enhance its features. However, the printability of objects for advanced application seems essential nowadays. In this research, the Sn-doped TiO2 nanoparticles were prepared through a sol-gel method followed by calcination at various temperatures of 450 °C, 550 °C, 650 °C, 750...
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublicationACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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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...