Wyniki wyszukiwania dla: COMPUTATIONAL CHEMISTRY
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New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide
PublikacjaNew protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive...
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Deep eutectic solvents for the food industry: extraction, processing, analysis, and packaging applications – a review
PublikacjaFood factories seek the application of natural products, green feedstock and eco-friendly processes, which minimally affect the properties of the food item and products. Today, water and conventional polar solvents are used in many areas of food science and technology. As modern chemistry evolves, new green items for building eco-friendly processes are being developed. This is the case of deep eutectic solvents (DESs), named the...
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Quinoline-based thiazolyl-hydrazones target cancer cells through autophagy inhibition
PublikacjaHeterocyclic pharmacophores such as thiazole and quinoline rings have a significant role in medicinal chemistry. They are considered privileged structures since they constitute several Food and Drug Administration (FDA)-approved drugs for cancer treatment. Herein, we report the synthesis, in silico evaluation of the ADMET profiles, and in vitro investigation of the anticancer activity of a series of novel thiazolyl-hydrazones based...
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Heptaene macrolides biosynthesis by Streptomyces species
PublikacjaPolyene macrolides are one of the groups of secondary metabolites, generated by microorganisms belonging to the Streptomyces genus. These compounds, containing 3 - 7 conjugated double bonds systems in their molecules exhibit high antifungal activity against a broad spectrum of fungal pathogens with heptaenes demonstrating the highest antifungal potential. At the large extent, efficiency of biosynthesis of these natural products...
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The pulsed laser ablation synthesis of colloidal iron oxide nanoparticles for the enhancement of TiO2 nanotubes photo-activity
PublikacjaThe rapid, only a few minutes long synthesis of FeO, Fe3O4, and Fe2O3nanoparticles mixture utilizing the pulsedlaser ablation using simply pure iron target and water was demonstrated. The size and crystal phase of Fe-basedNPs were characterized using DLS and HR-TEM techniques, respectively. The metastable suspension of FeO,Fe3O4, and Fe2O3nanoparticles was used to the decoration of anodized TiO2nanotubes (TiO2-NTs) by means ofthe...
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Energy Yield Generated by a Small Building Integrated Photovoltaic Installation
PublikacjaIn the recent years photovoltaic (PV) industry has experienced a major growth, caused by the ever present annual decrease in module production prices and the expanding awareness of the general public in terms of renewable energy. There are numerous ways to implement PV modules as an additional energy source for a building, be it mounted on the rooftop, or building integrated (BIPV). An analysis of BIPV consisting of 8 modules with...
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Potential applications of by-products from the coffee industry in polymer technology – Current state and perspectives
PublikacjaCoffee is one of the most popular beverages in the world, and its popularity is continuously growing, which can be expressed by almost doubling production over the last three decades. Cultivation, processing, roasting, and brewing coffee are known for many years. These processes generate significant amounts of by-products since coffee bean stands for around 50% of the coffee cherry. Therefore, considering the current pro-ecological...
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Hydrophobic deep eutectic solvents in microextraction techniques–A review
PublikacjaOver the past decade, deep eutectic solvents (DES) have been widely studied and applied in sample preparation techniques. Until recently, most of the synthesized DES were hydrophilic, which prevented their use in the extraction of aqueous samples. However, after 2015 studies on the synthesis and application of hydrophobic deep eutectic solvents (HDES) has rapidly expanded. Due to unique properties of HDES i.e. density, viscosity,...
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Blue applicability grade index (BAGI) and software: a new tool for the evaluation of method practicality
PublikacjaIn this work, blue applicability grade index (BAGI) is proposed as a new metric tool for evaluating the practicality of an analytical method. BAGI can be considered complementary to the well-established green metrics, and it is mainly focused on the practical aspects of White Analytical Chemistry. This tool evaluates ten main attributes including the type of analysis, the number of analytes that are simultaneously determined, the...
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Mitigating metal-organic framework (MOF) toxicity for biomedical applications
PublikacjaMetal-organic frameworks (MOFs) are a novel class of crystalline porous materials, consisting of metal ions and organic linkers. These hybrid materials are highly porous and have a large specific surface area, making them of great interest for applications in gas separation, energy storage, biomedical imaging, and drug delivery. As MOFs are being explored for biomedical applications, it is essential to comprehensively assess their...
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Structural and electrical transport properties of Pr-doped SrTi0.93Co0.07O3-δ a novel SOEC fuel electrode materials
PublikacjaSolid Oxide Electrolyzer Cells (SOECs) are very promising electrochemical devices for the production of syngas (H2/CO) by H2O and CO2 co-electrolysis. The structure, microstructure and electrical properties of the fuel electrode material play a crucial role in the performance of the whole cell and efficiency of electrocatalytic reduction of steam into hydrogen. In the present work, a novel Co and Pr co-doped SrTiO3-δ material attracted...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublikacjaMonocrystals of dinuclear 1,4-bis(3-aminopropyl)piperazine-�4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-�S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(�-BAPP)], 1, and polynuclear catena-poly[[bis- (tri-tert-butoxysilanethiolato-�S)cadmium(II)]-�-1,4-bis(3-aminopropyl)piperazine-�2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(�-BAPP)]n, 2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Mariusz Figurski prof. dr hab. inż.
OsobyDyrektor Centrum Modelowania Meteorologicznego Instytut Meteorologii i Gospodarki Wodnej - Państwowy Instytut Badawczy. Urodził się 27 kwietnia 1964 roku w Łasinie. Egzamin maturalny złożył w 1983 roku po ukończeniu II Liceum Ogólnokształcącego im. Jana III Sobieskiego w Grudziądzu, Studia wyższe w trybie indywidualnym ukończył w 1989 (10.07.1989) na Wydziałach Elektromechanicznym i Inżynierii Lądowej i Geodezji Wojskowej Akademii...
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The Toolbox of Methods for Multidirectional Characterization of Dietary Nucleic Acids; Verification for Raw and Processed Food Products
PublikacjaCurrently, the nutritional value of food is associated mainly with components such as proteins, carbohydrates, and lipids. However, another important macromolecules present in many foods are dietary nucleic acids (dietNA), i.e., DNA as well as both coding and non-coding RNAs. In the context of food chemistry and nutrition, dietNA are nowadays vastly neglected. In consequence, there are no dedicated methodologies to characterize...
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Helium-assisted, solvent-free electro-activation of 3D printed conductive carbon-polylactide electrodes
PublikacjaFused filament fabrication is one of the most rapidly developing 3D printing techniques, with numerous applications, including in the field of applied electrochemistry. Here, the utilisation of conductive carbon black polylactic acid (CB-PLA) for 3D printouts is the most promising. To use CB-PLA as an electrode material, an activation process must be performed, removing the polymer matrix and uncovering the electrically conductive...
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Sources and composition of chemical pollution in Maritime Antarctica (King George Island), part 2: Organic and inorganic chemicals in snow cover at the Warszawa Icefield
PublikacjaThe study area is located on King George Island, where 90% of the area is permanently glaciated. This study provides a comprehensive analysis of the inorganic and organic chemistry of snow cover in the icefield and a comparison against previous results obtained in fresh water. Snow samples were collected in the summer of 2017 in the Warszawa Icefield area. Sampling points are located along two transects: between the Arctowski Polish...
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On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions
PublikacjaThe 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)
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Preparation and Characterization of Indomethacin Supramolecular Systems with β-Cyclodextrin in Order to Estimate Photostability Improvement
PublikacjaCyclodextrins have found wide application in contemporary chemistry, pharmacy andmedicine. Because of their unique properties, cyclodextrins are constantly used in research on solubility or stability improvement, as well as other physicochemical properties of medicinal substances. Indomethacin (IND) is a photolabile molecule that also attracts the interest of researchers due to its therapeutic potential and the need to...
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The influence of reactions conditions on aggregation of dyes used in biochemistry
PublikacjaSelf-association of dyes and related substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules. In spite of many studies concerning the dimerization equilibria of dyes and related substances, the mechanism seems not...
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Synthesis and structural characterization of bio-based bis(cyclic carbonate)s for the preparation of non-isocyanate polyurethanes
PublikacjaBio-based cyclic carbonates are of significant research interest as monomers for non-isocyanate polyurethane (NIPU) synthesis. This research describes the synthesis of a series of five-membered bis(cyclic carbonate)s using bio-based polyether polyols (PO3G) with different molecular weights (250, 650 and 1000 g mol−1) and carbon dioxide as green feedstocks. The utilization of CO2 as a source of carbon in the chemical reaction is...
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Synthesis of CoFe2O4 Nanoparticles: The Effect of Ionic Strength, Concentration, and Precursor Type on Morphology and Magnetic Properties
PublikacjaThe present study highlights the effect of metal precursor types (SO4 2¯, Cl¯, and NO3¯), their concentration, and the influence of ionic strength of reaction environment on the morphology, surface, and magnetic properties of CoFe2O4 particles. The magnetic nanoparticles were obtained by chemical coprecipitation in alkaline medium at increasing metal concentration in the range of 0.0425 mol·dm-3 to 0.17 mol·dm-3 and calcination...
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Synergy between AgInS2 quantum dots and ZnO nanopyramids for photocatalytic hydrogen evolution and phenol degradation
PublikacjaDespite the unique properties of single semiconductor nanomaterials and quantum dots, poor photocatalytic activity has characterized them and the fabrication of nanocomposites has become necessary to enhance their photocatalytic performance. Thus, AgInS2 quantum dots (AIS QDs, 4.0±1.6 nm), have been successfully prepared and loaded onto ZnO nanopyramids (ZnO NPy). The effect of the nominal amount of AIS QDs decorating ZnO NPy on...
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Elastic scattering of electrons from chloroform
PublikacjaWe present experimental and theoretical cross sections for elastic electron scattering from CHCl3. This is an important target because of its relevance to environmental chemistry and the plasma etching industry as a source of chlorine radicals. The experimental results were obtained at incident electron energies ranging from 0.5 to 800 eV in the 10deg-130deg scattering angle range. Theoretically, the scattering cross sections in...
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A total scoring system and software for complex modified GAPI (ComplexMoGAPI) application in the assessment of method greenness
PublikacjaEvaluating analytical methods with innovative metrics is essential to ensure the effectiveness of analytical procedures. Various approaches have been proposed to assess the performance of an analytical method and its environmental consequences, as sustainable environment and green chemistry ideology are of high importance nowadays. Considering greenness evaluation of developed analytical procedures, Green Analytical Procedure Index...
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Short-Term Observations of Rainfall Chemistry Composition in Bellsund (SW Spitsbergen, Svalbard)
PublikacjaGlobal warming results in increasingly widespread wildfires, mostly in Siberia, but also in North America and Europe, which are responsible for the uncontrollable emission of pollutants, also to the High Arctic region. This study examines 11 samples of rainfall collected in August in a coastal area of southern Bellsund (Svalbard, Norway). It covers detailed analysis of major ions (i.e., Cl−, NO3−, and SO42−) and elements (i.e.,...
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublikacjaCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...
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Fe-modified Mn2CuO4 spinel oxides: coatings based on abundant elements for solid oxide cell interconnects
PublikacjaThe current state of the art steel interconnect coating materials are based on critical raw material - Co-oxide spinels. Replacing Co-oxide spinels with alternative, abundant materials can reduce the dependence on the critical raw materials. Cobalt-free coatings with the general formula Mn2-xCuFexO4, where x = 0, 0.1, 0.3, were electrophoretically deposited on a ferritic stainless-steel support and evaluated. Prior to deposition,...
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Multilayer coatings based on cerium oxide and manganese cobaltite spinel for Crofer22APU SOC interconnects
PublikacjaThe current state of the art steel interconnect coating materials are based on critical raw material - Co-oxide spinels. Replacing Co-oxide spinels with alternative, abundant materials can reduce the dependence on the critical raw materials. Cobalt-free coatings with the general formula Mn2-xCuFexO4, where x = 0, 0.1, 0.3, were electrophoretically deposited on a ferritic stainless-steel support and evaluated. Prior to deposition,...
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Evaluation of citric acid corrosion inhibition efficiency and passivation kinetics for aluminium alloys in alkaline media by means of dynamic impedance monitoring
PublikacjaA novel approach is proposed for constructing the adsorption isotherm in corrosion studies, based on a well-known interaction between citric acid and aluminium in alkaline electrolytes. Our approach utilizes the instantaneous impedance measurements via Dynamic Electrochemical Impedance Spectroscopy in galvanostatic mode (g-DEIS). Unlike other common tools, g-DEIS delivers exact information about the concentration required for full...
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Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublikacjaTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublikacjaInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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The role of electrolysis and enzymatic hydrolysis treatment in the enhancement of the electrochemical properties of 3D-printed carbon black/poly(lactic acid) structures
PublikacjaAdditive manufacturing, also known as 3D printing, is beginning to play an unprecedented role in developing many applications for industrial or personalized products. The conductive composite structures require additional treatment to achieve an electroactive surface useful for electrochemical devices. In this paper, the surfaces of carbon black/poly(lactic acid) CB-PLA printouts were activated by electrolysis or enzymatic digestion...
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Deep eutectic solvents – A new platform in membrane fabrication and membrane-assisted technologies
PublikacjaDeep eutectic solvents (DESs) are a new class of solvents that can offset some of the primary drawbacks of typical solvents and ionic liquids (ILs). Since DESs fall into the guidelines of “Twelve Principles of Green Chemistry”, their implementation in several types of applications has exponentially increased over the last years. The usage of DESs has been directed to the designing, manufacture and purification of new materials...
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In-Out Surface Modification of Halloysite Nanotubes (HNTs) for Excellent Cure of Epoxy: Chemistry and Kinetics Modeling
PublikacjaIn-out surface modification of halloysite nanotubes (HNTs) has been successfully performed by taking advantage of 8-hydroxyquinolines in the lumen of HNTs and precisely synthesized aniline oligomers (AO) of different lengths (tri- and pentamer) anchored on the external surface of the HNTs. Several analyses, including FTIR, H-NMR, TGA, UV-visible spectroscopy, and SEM, were used to establish the nature of the HNTs’ surface engineering....
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Deep eutectic solvents microbial toxicity: Current state of art and critical evaluation of testing methods
PublikacjaDeep eutectic solvents (DESs) were described at the beginning of 21st century and they consist of a mixture of two or more solid components, which gives rise to a lower melting point compared to the starting materials. Over the years, DESs have proved to be a promising alternative to traditional organic solvents and ionic liquids (ILs) due to their low volatility, low inflammability, easy preparation, and usually low cost of compounds...
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Membrane-SPME the best 'green' sample preparation technique for the gas chromatographic determination polar organic pollutants in polar media
PublikacjaOne of the most popular technique for sample preparation, which fulfill requirements of green analytical chemistry, is solid phase microextraction (SPME). Because of the undoubted advantages of SPME technique, solvent-free character of the extraction process and the enormous potential in analytical practice, a series of studies has been undertaken to develop new technical solutions, where improving the sensitivity and the extraction...
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Recent developments and future trends in solid phase microextraction techniques towards green analytical chemistry
PublikacjaSolid phase microextraction find increasing applications in the sample preparation step before chromatographic determination of analytes in samples with a complex composition. These techniques allow for integrating several operations, such as sample collection, extraction, analyte enrichment above the detection limit of a given measuring instrument and the isolation of analytes from sample matrix. In this work the information about...
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublikacjaThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Green and Sustainable Membranes: A review
PublikacjaMembranes are ubiquitous tools for modern water treatment technology that critically eliminate hazardous materials such as organic, inorganic, heavy metals, and biomedical pollutants. Nowadays, nano-membranes are of particular interest for myriad applications such as water treatment, desalination, ion exchange, ion concentration control, and several kinds of biomedical applications. However, this state-of-the-art technology suffers...
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Chemical Theory of Machines, basic principles of strength with examples of calculations
PublikacjaThis book encompasses the essential range of information on technical aspects of mechanical design. It was written primarily for the students and staff of chemistry faculties of technical universities, yet it may also be utilized by everyone, who ether would like to try or already enjoys designing, but cannot take advantage of typical stress & machine construction handbooks. These handbooks often require familiarity with the concepts...
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The possibility of use by-products for synthesis of emulsifiers
PublikacjaIn the last years the interest in use of materials originated from natural sources, e.g. vegetables to produce attractive products still grows. According to that, also the synthesis of these products should be adequate to the green chemistry requirements. The typical example observed in recent years focuses on utlization of bioglycerol - the by - product of global biodiesel manufacturing. The still growing production of biodiesel...
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AGREEMIP: The Analytical Greenness Assessment Tool for Molecularly Imprinted Polymers Synthesis
PublikacjaMolecular imprinting technology is well established in areas where a high selectivity is required, such as catalysis, sensing, and separations/sample preparation. However, according to the Principles of Green Chemistry, it is evident that the various steps required to obtain molecularly imprinted polymers (MIPs) are far from ideal. In this regard, greener alternatives to the synthesis of MIPs have been proposed in recent years....
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sp2-rich dendrite-like carbon nanowalls as effective electrode for environmental monitoring of explosive nitroaromatic
PublikacjaNitroaromatic compounds are commonly used explosive materials that pose a risk to human health and ecosystems due to their acute toxicity and carcinogenicity. Nitroaromatics have numerous pathways into the environment via discarded munitions (e.g. into the Baltic Sea after World War II), after use in mining operations, and in industrial run-off from factories producing these compounds (which are produced across the world to date)....
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Challenges and recent advances in bio-based isocyanate production.
PublikacjaPolyurethanes (PUs) are key players in the plastics industry. According to the Global Polyurethane Market (2019–2023), their value in the global market reached $95.13 billion in 2019 and is expected to grow at a compound annual growth rate of 12%. This is in line with the increase in the number of research papers and patents on the synthesis and application of petroleum-based PUs (P-PUs) and biomass or green PUs (G-PUs) (from 67 657...
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Air trapping problem during infiltration on the large areas
PublikacjaThe process of flow modeling in unsaturated porous medium is often found in many fields of sciences: geology, fluid mechanics, thermodynamics, microbiology or chemistry. Problem is relatively complicated due to complexity of the system which contains three phases: water, air and soil skeleton. The flow of water in such a medium can be described using two-phase (2PH) flow formulation, which accounts the inflow of air and water phases,...
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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
PublikacjaA 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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Chemical-Assisted Mechanical Lapping of Thin Boron-Doped Diamond Films: A Fast Route Toward High Electrochemical Performance for Sensing Devices
PublikacjaThere is an urgent need for an effective and economically viable increase in electrochemical performance of boron-doped diamond (BDD) electrodes that are used in sensing and electrocatalytic applications. Specifically, one must take into consideration the electrode heterogeneity due to nonhomogenous boron-dopant distribution and the removal of sp2 carbon impurities saturating the electrode, without interference in material integrity....
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Kinetics study of the fully bio-based poly(propylene succinate) synthesis. Functional group approach
PublikacjaCurrently, the increasing importance of the bio-based chemical compounds development is visible in the polymer chemistry, chemical engineering and materials science. It is well-known that the various purity level and different contaminants characterize petrochemical-based compounds compared to their biobased counterparts. Therefore, it is necessary to find out the contaminants impact on the bio-based monomers synthesis. One of...
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Chemical denudation and the role of sulfide oxidation at Werenskioldbreen, Svalbard
PublikacjaThis study aims to determine the rate of chemical denudation and the relationships between dominant geochemical reactions operating in the proglacial and subglacial environments of the polythermal glacier Werenskioldbreen (SW Svalbard) during an entire ablation season. Water sampling for major ion chemistry was performed at a proglacial hydrometric station and from subglacial outflows from May to September 2011. These data were...
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Paweł Możejko dr hab.
Osoby