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Search results for: SUPRAMOLECULAR SOLVENT
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Modified nanodiamond particle size studies by means of dynamic light scattering technique
PublicationThe Methods Utilizing the Phenomena of Light Scattering to Measure Particle Size distribution in different solvent, such as deionise water and alcohol and also to study the various structural formation when nanodiamond solution is placed on silicon surface. The purpose of this research project is divided into two parts to configure the measurement units for examining modified nanodiamond particles, examination...
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Modified nanodiamond particle size studies by means of dynamic light scattering technique
PublicationThe Methods Utilizing the Phenomena of Light Scattering to Measure Particle Size distribution in different solvent, such as deionise water and alcohol and also to study the various structural formation when nanodiamond solution is placed on silicon surface. The purpose of this research project is divided into two parts to configure the measurement units for examining modified nanodiamond particles, examination...
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An extended basis inexact shift–invert Lanczos for the efficient solution of large-scale generalized eigenproblems
PublicationThis paper proposes a technique, based on the Inexact Shift–Invert Lanczos (ISIL) method with Inexact Jacobi Orthogonal Component Correction (IJOCC) refinement, and a preconditioned conjugate-gradient (PCG) linear solver with multilevel preconditioner, for finding several eigenvalues for generalized symmetric eigenproblems. Several eigenvalues are found by constructing (with the ISIL process) an extended projection basis. Presented...
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The possibility to use multi-walled carbon nanotubes as a sorbent for dispersive solid phase extraction of selected pharmaceuticals and their metabolites: Effect of extraction condition
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Analytical-numerical approach to solve the transport equation for steady gradually varied flow in open channel
PublicationW pracy przedstawiono metodę rozwiązania równania transportu adwekcyjno-dyfuzyjnego w przypadku ustalonego niejednostajnego przepływu w kanałach otwartych. Metoda wykorzystuje technikę dekompozycji. Do rozwiązania równania adwekcji-dyfuzji zastosowano analityczne rozwiązanie w postaci odpowiedzi impulsowej liniowego równania adwekcji-dyfuzji. Dokonano adaptacji metody dla przypadku ze zmiennymi parametrami. Do rozwiązania drugiej...
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A GPU Solver for Sparse Generalized Eigenvalue Problems with Symmetric Complex-Valued Matrices Obtained Using Higher-Order FEM
PublicationThe paper discusses a fast implementation of the stabilized locally optimal block preconditioned conjugate gradient (sLOBPCG) method, using a hierarchical multilevel preconditioner to solve nonHermitian sparse generalized eigenvalue problems with large symmetric complex-valued matrices obtained using the higher-order finite-element method (FEM), applied to the analysis of a microwave resonator. The resonant frequencies of the low-order...
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Fast, sensitive and reliable multi-residue method for routine determination of 34 pesticides from various chemical groups in water samples by using dispersive liquid – liquid microextraction coupled with gas chromatography – mass spectrometry
PublicationA simple and efficient dispersive liquid-liquid microextraction technique (DLLME) was developed by using a mixture of two solvents: 40 μL of tetrachlorethylene (extraction solvent) and 1.0 mL of methanol (disperser solvent), which was rapidly injected with a syringe into 10mL ofwater sample. Some important parameters affecting the extraction efficiency, such as type and volume of solvents, water sample volume, extraction time,...
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Removal of nonsteroidal anti-inflammatory drugs and analgesics from wastewater by adsorption on cross-linked β-cyclodextrin
PublicationWe present a method using the material in the form of cross-linked β-cyclodextrin (CD) showing high efficiency in the simultaneous removal of hazardous pollutants from sewage, such as diclofenac (DIC), ibuprofen (IBU), ketoprofen (KETO), naproxen (NAPR), salicylic acid (SALI) and tramadol (TRAM). The material is stable and particularly easy to regenerate. The sorbent probably remembers the shape of the contaminants, which increases...
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Novel fast analytical method for indirect determination of MCPD fatty acid esters in edible oils and fats based on simultaneous extraction and derivatization
PublicationA novel method for indirect determination of MCPD esters levels in lipid samples has been developed. The method is based on combination of extraction and derivatisation in the same sample preparation step. It is achieved by the application of diethyl ether as extraction solvent for isolation of released from esterified forms analytes from water phase and dilution solvent for solid PBA – derivatisation agent. It is a noteworthy...
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Studies on micellar aggregation of nonionic surfactants in imidazolium liquids
PublicationA number of imidazolium ionic liquids, with 2-8 carbon atoms in cation alkyl chains, and tetrafluoroborate, hexafluorophosphate, bis(trifluoromethylsulfony)imide and trifluoromethanesulfonate anions, were characterized for their ability to support micellar aggregation of nonionic surfactants in binary solutions.
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GPU-Accelerated LOBPCG Method with Inexact Null-Space Filtering for Solving Generalized Eigenvalue Problems in Computational Electromagnetics Analysis with Higher-Order FEM
PublicationThis paper presents a GPU-accelerated implementation of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) method with an inexact nullspace filtering approach to find eigenvalues in electromagnetics analysis with higherorder FEM. The performance of the proposed approach is verified using the Kepler (Tesla K40c) graphics accelerator, and is compared to the performance of the implementation based on functions from...
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Membrane in tandem with a helical sorbent trap as continuous sampling technique of the polyvinyl chloride thermo-oxidative degradation products for their on-line gas chromatographic monitoring
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Study on effectiveness of PVC/β-diketone sorbent in removing residue of Zn(II), Cr(III) and Ni(II) from post-galvanic wastewater
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Synthesis, characterization and application of cross-linked functional terpolymer through epoxy group as sorbent for extraction of cadmium from waters and foods: Multivariate optimization
PublicationThe purpose of this study was to develop a selective sorbent for cadmium ions (Cd(II)) enrichment in orbital shaker assisted solid phase microextraction (OS-SPME) from different aqueous and food samples. A maleic anhydride-styrene-glycidyl methacrylate (MA-St-GMA) terpolymer was synthesized and characterized in detail. Experimental variables of sample preparation step were optimized using a central composite design (CCD). The final...
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Single and Dual-GPU Generalized Sparse Eigenvalue Solvers for Finding a Few Low-Order Resonances of a Microwave Cavity Using the Finite-Element Method
PublicationThis paper presents two fast generalized eigenvalue solvers for sparse symmetric matrices that arise when electromagnetic cavity resonances are investigated using the higher-order finite element method (FEM). To find a few loworder resonances, the locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm with null-space deflation is applied. The computations are expedited by using one or two graphical processing...
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2,6-Bis((benzoyl-R)amino)pyridine (R = H, 4-Me, and 4-NMe2) Derivatives for the Removal of Cu(II), Ni(II), Co(II), and Zn(II) Ions from Aqueous Solutions in Classic Solvent Extraction and a Membrane Extraction
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Method to solve the non-linear systems of equations for steady gradually varied flow in open channel network.
PublicationW artykule omówiono rozwiązanie systemu równań nieliniowych opisujacych przepływ ustalony wolnozmienny w sieci kanałów otwartych. Niewiadomymi są glębokości w poszczególnych przekrojach oraz natężenia przepływów w poszczególnych gałęziach systemu. Układ musi być rozwiązywany iteracyjnie. Klasyczne metody Picarda i Newtona mogą okazać się nieskuteczne ze względu na oscylacje rozwiązania w kolejnych iteracjach i związany z tym brak...
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Simulating propagation of coherent light in random media using the Fredholm type integral equation
PublicationStudying propagation of light in random scattering materials is important for both basic and applied research. Such studies often require usage of numerical method for simulating behavior of light beams in random media. However, if such simulations require consideration of coherence properties of light, they may become a complex numerical problems. There are well established methods for simulating multiple scattering of light (e.g....
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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublicationInfrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...
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Method of determining to the solving of friction forces on the tissue surface in bioreactor = Numeryczny wkład do wyznaczania sił tarcia na powierzchni tkanki w bioreaktorze
PublicationNiniejsza praca przedstawia metodę całkowania równań ruchu lepko-sprężystej cieczy odżywczej w cienkiej warstwie granicznej na powierzchni komórek chrząstki (chondrocytów), podczas nieustalonego procesu ich hodowli w bioreaktorze. Układ równań podstawowych w trójwymiarowej przestrzeni składa się z trzech równań zachowania pędu oraz z równania ciągłości. Proces hodowli komórek w bioreaktorach zależy od własności cieczy odżywczych.Ponieważ...
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Spectrofluorometrical Determination of Vitamin B 1 in Different Matrices Using Box‐Behnken Designed Pipette Tip Solid Phase Extraction by a Carbon Nanotube Sorbent
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Fast determination of bisphenol A in spiked juice and drinking water samples by pipette tip solid phase extraction using cobalt metal organic framework as sorbent
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Application of COSMO-RS-DARE as a Tool for Testing Consistency of Solubility Data: Case of Coumarin in Neat Alcohols
PublicationCoumarin is a naturally occurring lactone-type benzopyrone with various applications in the pharmaceutical, food, perfume, and cosmetics industries. This hydrophobic compound is poorly soluble in water but dissolves well in protic organic solvents such as alcohols. Despite the extensive use of coumarin, there are only a few reports documenting its solubility in organic solvents, and some reported data are incongruent, which...
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Suspension and process parameters selection for electrophoretic deposition of Mn–Co spinel coating on steel interconnects
PublicationMetallic interconnect coatings, consisting of MnCo2O4 spinel, were effectively applied to Crofer 22 APU using the electrophoretic deposition (EPD) method in both H2O: ethanol and pure ethanol solvents. The primary goal of this method was to prevent chromium migration, minimize evaporation, and control the oxidation rate. The study aimed to assess the quality, adhesion, and thickness of the Mn–Co coating, with the objective of...
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Microextraction Techniques Used in the Procedures for Determining Organomercury and Organotin Compounds in Environmental Samples
PublicationDue to human activities, the concentrations of organometallic compounds in all parts of the environment have increased in recent decades. The toxicity and some biochemical properties of mercury and tin present in the environment depend on the concentration and chemical form of these two elements. The ever-increasing demand for determining compounds at very low concentration levels in samples with complex matrices requires...
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Chemometrics approaches to green analytical chemistry procedure development
PublicationChemometric tools are widely used in analytical chemistry for the reduction of data dimensionality, grouping of variables and processing of analytical signals. They have also the potential to be applied in analytical procedure development with the aim of minimizing the procedure’s environmental impact. The design of experiment gives the possibility to obtain much better information on the system response than in case of “changing...
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Aqueous Biphasic Systems Using Chiral Ionic Liquids for the Enantioseparation of Mandelic Acid Enantiomers
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A magnetic stir bar sorbent of metal organic frameworks, carbon foam decorated zinc oxide and cryogel to enrich and extract parabens and bisphenols from food samples
PublicationA porous composite magnetic stir bar adsorbent was fabricated for the extraction and enrichment of parabens and bisphenols from selected beverage samples. The adsorbent comprised a metal organic framework, carbon foam decorated zinc oxide and magnetic nanoparticles embedded in polyvinyl alcohol cryogel. The porous composite stir bar adsorbent could adsorb parabens and bisphenols via hydrogen bonding, π-π and hydrophobic interactions....
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Programmed metalloporphyrins for self-assembly within light-harvesting stacks: 5,15-dicyano-10,20-bis(3,5-di-tert-butylphenyl)-porphyrinato zinc(II) and its push-pull 15-N,N-dialkylamino-5-cyano congeners obtained by a facile direct amination.
PublicationThe title dicyano compound was synthesized via cyanation and it self-assembles in nonpolar solvents giving red-shifted and broad absorption maxima just as the bacteriochlorophylls which are encountered in the light-harvesting organelles of early photosynthetic bacteria. In the crystal, stacks are formed through a hierarchic combination of π-stacking and a CNZn electrostatic interaction. Push−pull 15-N,N-dialkylamino-5-cyano congeners...
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Improvement of opipramol base solubility by complexation with β-cyclodextrin
PublicationOpipramol (OPI), a tricyclic antidepressant and anxiolytic compound, is administered orally in the form of a dihydrochloride. Salt form of the drug has a higher solubility in water and hence bioavailability and stability. A similar effect can be achieved by closing the hydrophobic part of the drug molecule in the cyclodextrin cavity. The paper presents opipramol inclusion complexes with beta-cyclodextrin (β-CD) in 1:1 molar ratio....
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Naphthyl-vs. anthrylpyridine-2,6-dicarboxamides in cation binding studies. Synthesis and spectroscopic properties
PublicationPyridine-2,6-carboxamides bearing - or -naphthyl- and - or -anthryl- residues were prepared using simple method from pyridine-2,6-carboxylic acid dichloride and the respective aromatic amines. For the obtained receptors selective binding of lead(II), and copper(II) was found. Ion-receptor interactions were studied using UV-vis spectroscopy, spectrofluorimetry, 1H NMR, and FTIR spectroscopy. The reversible lead(II) and copper(II)...
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Ion-selective electrodes based on p-tert-butyl-homooxacalixarene di(ethyl)amides
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Stimulated by cyclodextrins high yield synthesis of azocrown analogues comprising pyrrole or imidazole residues
PublicationThe influence of cyclodextrins (CDs) on the formation of azocrown ethers comprising pyrrole, imidazole and substituted imidazole has been studied. Pyrrole, imidazole, 2-methyl-, 4-methyl- and 4-phenylimidazole were coupled with bisdiazonium salts derived from bis-1,5-(2-aminophenoxy)-3-oxapentane or bis-1,8-(2-aminophenoxy)-3,6-dioxaoctane to form macrocyclic compounds with two azo units. The syntheses were performed under standard...
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Anion recognition by phosphonium calix[4]arens: synthesis and physico-chemical studies
Publicationp-tert-butylcalix[4]arenes in the cone conformation, di-and tetra substituted at the narrow rim with charged phosphonium groups have been synthesies and characterised.
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A new phosphonium calix[4]arene for selective anion recognition: synthesis and studies in solution and in ion selective electrodes
PublicationZaprezentowana została synteza i charakteryzacja tetra (trifenylofosfoniowego) p-tert-butylkaliks[4]arenu 2. Oddziaływania z anionami były badane z użyciem (1)H oraz (31)P NMR i spektrofotometrii absorpcyjnej UV. Badania wykazały oddziaływania z anionami: CLO4-, I-, oraz SCN-. Selektywność jonoforu 2 badano również w membranowych elektrodach jonoselektywnych (ISE) PCV/o-NPOE. Elektroda zawierająca związek 2 generuje odpowiedź potencjometryczną...
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Chromogenic azole diazothiacrown ethers
PublicationZsyntezowane zostały etery koronowe zawierające atomy siarki, dwa ugrupowania azowe oraz fragment pirolu lub imidazolu w makropierścieniu.Zbadana została zdolność zsyntezowanych związków makrocyklicznych pod kątem kompleksowania jonów metali metodą spektrofotometrii UV-vis.Największe zmiany spektralne zaobserwowano pod wpływem jonów ołowiu, miedzi, cynku, niklu, kobaltu oraz srebra.W przypadku jonów metali I i II grupy układu okresowego...
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Stimulated by cyclodextrins high yield synthesis of azocrown analogues comprising pyrrole or imidazole residues
PublicationBadano wpływ cyklodekstryn na reakcję syntezy aza-eterów zawierających w strukturze pirol lub imidazol. Stosowano alfa-, beta- i gamma-cyklodekstryny. Uzyskane wyniki analizowano pod kątem sposobu umieszczenia cząsteczki azolu we wnęce cyklodekstryny.
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Pyrrole azocrown ethers. Synthesis, complexation, selective lead transport and ion-selective membrane electrode studies
PublicationOtrzymano nowe, 21-członowe, lipofilowe etery koronowe z jednostką pirolową i dwoma grupami azowymi jako składowymi makrocyklu. Właściwości kompleksujące tych nowych oraz dwóch wcześniej otrzymanych makrocykli zbadano w acetonitrylu. Ligandy te zostały użyte jako jonofory w badaniach konkurencyjnego transportu równomolowej mieszaniny jonów metali: Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Ag2+, Pb2+ w układzie woda(pH 4.9)/chloroform/woda(pH...
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Potentiometric and AM1d studies of a new class of Tr-podands–silver(I) complexes
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Chromogenic derivatives of new bis(phenylhydrazono-1H-tetrazol-5-yl-acetonitriles) - synthesis and properties
PublicationDerivatives of bis(phenylhydrazono-1H-tetrazol-5-yl-acetonitriles) with oxygen and sulphur atoms in the structure of aliphatic chains were successfully synthesised. The correlation between the ligand structure and its complexation properties was investigated by absorption spectroscopy. The formation of complexes of presented compounds with metal cations (Cu2+, Ni2+, Zn2+, Co2+, Fe2+ and Pb2+) was studied. Ligands 5-8 were additionally...
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Chromogenic amides of pyridine-2,6-dicarboxylic acid as anion receptors
PublicationThe synthesis of simple, chromogenic pyridine-2,6-dicarboxylic acid amides, derivates of isomeric nitroanilines and aminonitrophenols, and their ion binding properties are described. The ligands' response to ionic species was examined by naked eye and was studied with the use of UV-Vis spectroscopy in DMSO and its mixture with water. The effect of the localisation and the type of the substituents in aromatic rings were discussed....
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Selective detection of F- by chromogenic tetrazole receptor
PublicationA chromogenic anion host 4, containing two amide functionalities linked to azo dye and tetrazole rings was synthesized and its complexes with various anions were investigated. The results show that receptor 4 can recognize selectively biologically important F- ion. The binding affinity for F- was investigated by naked-eye colour change, UV-Vis and 1H NMR spectroscopy. Addition F- ion in CH3CN and DMSO to receptor 4 cause a colour...
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Ion-selective electrodes based on p-tert-butyl-homooxacalixarene di(ethyl) amides
PublicationPochodne dietyloamidowe p-tert-butylodihomooksakaliks[4]arenu (1), p-tert-butyloheksahomotrioksakaliks[3]arenu (2) oraz p-tert-butylokaliks[4]arenu (3) były wykorzystane jako materiał aktywny w membranach elektrod jonoselektywnych w celu sprawdzenia detekcji kationów różnych rodzajów (Na+, K+, Cs+, Mg2+, Ca2+, Mn2+, Cu2+, Zn2+, Cd2+, Pb2+ oraz kation tetrametyloammoniowy). Wyznaczono charakterystyki elektrod oraz współczynniki...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublicationThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
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Jacobi and gauss-seidel preconditioned complex conjugate gradient method with GPU acceleration for finite element method
PublicationIn this paper two implementations of iterative solvers for solving complex symmetric and sparse systems resulting from finite element method applied to wave equation are discussed. The problem under investigation is a dielectric resonator antenna (DRA) discretized by FEM with vector elements of the second order (LT/QN). The solvers use the preconditioned conjugate gradient (pcg) method implemented on Graphics Processing Unit (GPU)...
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Chromium‑based metal organic framework for pipette tip micro‑solid phase extraction: an effective approach for determination of methyl and propyl parabens in wastewater and shampoo samples
PublicationAbstract Background A chromium-based metal organic framework was synthesized and employed as an efficient sorbent for pipette tip micro-solid phase extraction and preconcentration of parabens from wastewater and shampoo samples up to sub-ppb level before their spectrophotometric analysis. Results Factors affecting preconcentration including volume and type of solvent, amount of sorbent, number of extraction, and volume and pH of...
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PCN-222 metal–organic framework: a selective and highly efficient sorbent for the extraction of aspartame from gum, juice, and diet soft drink before its spectrophotometric determination
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Bio-based semi-aromatic polyesters for coating applications
PublicationLinear and branched bio-based semi-aromatic (co)polyesters were evaluated as resins for solvent-basedand powder coatings. Dimethyl-2,5-furandicarboxylate (DMF), 2,3-butanediol and various multifunc-tional comonomers were used to synthesize amorphous hydroxyl-end-capped (co)polyesters. The resinswere cross-linked using the -caprolactam blocked trimer of isophorone diisocyanate. Both the solvent-based and powder coatings proved to...
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On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions
PublicationThe coordination chemistry and the volumetric properties of three representative lanthanoid(III) ions lanthanum-(III), gadolinium(III), and lutetium(III) have been studied in three amide solvents with gradually increasing spatial demand upon coordination: N,N-dimethylformamide (dmf)