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Search results for: ab initio quantum chemistry methods
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublicationThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Comparative Analysis of Laboratory-Made and Industrial-Made Sewage Sludge Ash: Implications for Effective Management Strategy Development
Publicationfirst_pageDownload PDFsettingsOrder Article Reprints Open AccessArticle Comparative Analysis of Laboratory-Made and Industrial-Made Sewage Sludge Ash: Implications for Effective Management Strategy Development by Bartłomiej Michał Cieślik 1,*ORCID,Oskar Ronda 1ORCID,Elżbieta Grządka 2ORCID,Jolanta Orzeł 2 andJustyna Płotka-Wasylka 1 1 Department of Analytical Chemistry, Faculty of Chemistry, Gdańsk University of Technology, Gabriela...
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THIRD-ORDER EXPONENTIAL INTEGRATOR FOR LINEAR KLEIN–GORDON EQUATIONS WITH TIME AND SPACE-DEPENDANT MASS
PublicationAllowing for space- and time-dependance of mass in Klein–Gordon equations re- solves the problem of negative probability density and of violation of Lorenz covariance of interaction in quantum mechanics. Moreover it extends their applicability to the domain of quantum cosmology, where the variation in mass may be accompanied by high oscillations....
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THIRD-ORDER EXPONENTIAL INTEGRATOR FOR LINEAR KLEIN–GORDON EQUATIONS WITH TIME AND SPACE-DEPENDANT MASS
PublicationAllowing for space- and time-dependance of mass in Klein–Gordon equations re- solves the problem of negative probability density and of violation of Lorenz covariance of interaction in quantum mechanics. Moreover it extends their applicability to the domain of quantum cosmology, where the variation in mass may be accompanied by high oscillations....
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Polyisocyanates from Sustainable Resources
PublicationIsocyanates, next to polyols, constitute the major components essential for polyurethane (PU) production. They have a significant impact on physicochemical, mechanical, and thermal properties of PU materials. They also have an impact on those materials’ purposes, forms, textures, and other features. The available and used isocyanates are of a petrochemical origin. With the development of a trend toward green chemistry in the science...
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublicationPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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Evaluation of Green Sample Preparation Techniques for Organic Compounds
PublicationNowadays, Green Analytical Chemistry (GAC) idea is of high importance, with impact on the rapid growth in the sample preparation area with special emphasis on sample preparation simplification, miniaturization and automation. Due to the fact that GAC is of high importance today, this study is focused on the evaluation of green sample preparation techniques for organic compounds. It is well known that sample preparation is considered...
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Structural and Material Determinants Influencing the Behavior of Porous Ti and Its Alloys Made by Additive Manufacturing Techniques for Biomedical Applications
PublicationOne of the biggest challenges in tissue engineering is the manufacturing of porous structures that are customized in size and shape and that mimic natural bone structure. Additive manufacturing is known as a sufficient method to produce 3D porous structures used as bone substitutes in large segmental bone defects. The literature indicates that the mechanical and biological properties of scaffolds highly depend on geometrical features...
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Application of deep eutectic solvents in bioanalysis
PublicationThe application of deep eutectic solvents (DESs) is sharply surging as a green alternative to conventional solvents due to their unique properties in terms of simplicity of preparation, designability and low cost. A great deal of attention has been paid to the application of these green solvents in analytical chemistry in recent years, and a lot of interesting work has been reported. This review summarizes the most relevant applications...
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Green aspects of techniques for the determination of pesticides in fruits and vegetables
PublicationApplied all over the world, pesticides are some of the most dangerous pollutants of the environment because of their stability, mobility, their ability to accumulate in the environment and their consequent long-term adverse effects on living organisms in general and human health in particular. Their presence in the environment is a particular danger. It is therefore crucial to monitor pesticide residues using all available analytical...
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Thermal and Chemical Expansion in Proton Ceramic Electrolytes and Compatible Electrodes
PublicationThis review paper focuses on the phenomenon of thermochemical expansion of two specific categories of conducting ceramics: Proton Conducting Ceramics (PCC) and Mixed Ionic-Electronic Conductors (MIEC). The theory of thermal expansion of ceramics is underlined from microscopic to macroscopic points of view while the chemical expansion is explained based on crystallography and defect chemistry. Modelling methods are used to predict...
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Eu2Mg3Bi4: Competing Magnetic Orders on a Buckled Honeycomb Lattice
PublicationThe honeycomb lattice and its derived variants provide information on modeling and designing quantum magnets. A novel magnetic material, Eu2Mg3Bi4, which stabilizes in a previously unknown buckled honeycomb lattice, was discovered by high-pressure and high-temperature methods. We report here on the synthesis exploration of pure single crystals, structural determination of the buckled honeycomb lattice of europium moments, and experimental observation...
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The Toolbox of Methods for Multidirectional Characterization of Dietary Nucleic Acids; Verification for Raw and Processed Food Products
PublicationCurrently, 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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Effect of modified soybeen oil amount on rheological characteriza-tion of polyurethane pre-polymers
PublicationPolyurethanes (Pu’s) are the polymeric materials which have got urethane groups in the structure. The properties of Pu’s depend both on the method of preparation and monomers used. Polyurethanes are produced by two methods known as one step or two step method called as “pre-polymers method”, especially for the case of segmented polyurethanes (SPU’s). These materials are thermoplastic block copolymers of the (AB)n type consisting...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublicationWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
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System information propagation for composite structures
PublicationWe study in details decoherence process of a spin register, coupled to a spin environment. We use recently developed methods of information transfer study in open quantum systems to analyze information flow between the register and its environment. We show that there are regimes when not only the register decoheres effectively to a classical bit string, but this bit string is redundantly encoded in the environment, making it available...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced 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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Occurrence of Surface Active Agents in the Environment
PublicationDue to the specific structure of surfactants molecules they are applied in different areas of human activity (industry, household). After using and discharging from wastewater treatment plants as effluent stream, surface active agents (SAAs) are emitted to various elements of the environment (atmosphere, waters, and solid phases), where they can undergo numerous physic-chemical processes (e.g., sorption, degradation) and freely...
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Novel Desorber for Online Drilling Mud Gas Logging
PublicationThis work presents the construction solution and experimental results of a novel desorber for online drilling mud gas logging. The traditional desorbers use mechanical mixing of the liquid to stimulate transfer of hydrocarbons to the gaseous phase that is further analyzed. The presented approach is based on transfer of hydrocarbons from the liquid to the gas bubbles flowing through it and further gas analysis. The desorber was...
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The Verification of the Usefulness of Electronic Nose Based on Ultra-Fast Gas Chromatography and Four Different Chemometric Methods for Rapid Analysis of Spirit Beverages
PublicationSpirit beverages are a diverse group of foodstuffs. They are very often counterfeited which cause the appearance of low quality products or wrongly labelled products on the market. It is important to find a proper quality control and botanical origin method enabling the same time preliminary check of the composition of investigated samples, which was the main goal of this work. For this purpose, the usefulness of electronic nose...
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Development of an Analytical Protocol for Determination of Cyanide in Human Biological Samples Based on Application of Ion Chromatography with Pulsed Amperometric Detection
PublicationA simple and accurate ion chromatography (IC) method with pulsed amperometric detection (PAD) was proposed for the determination of cyanide ion in urine, sweat, and saliva samples. The sample pretreatment relies on alkaline digestion and application of Dionex OnGuard II H cartridge. Under the optimized conditions, the method showed good linearity in the range of 1–100 μg/L for urine, 5–100 μg/L for saliva, and 3–100 μg/L for sweat...
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Determination of Selected Metals in Fruit Wines by Spectroscopic Techniques
PublicationThe determination of metals in different types of food and beverages samples has drawn significant attention due to several reasons with the most important one being the nutritional and toxic effects of these elements or their compounds. The knowledge of certain elements content in wines/fruit wines is of special interest due to their toxicity in case of excessive intake and also the effect they seem to have on the organoleptic...
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Polyurethanes
PublicationHandbook of Thermoset Plastics, Fourth Edition provides complete coverage of the chemical processes, manufacturing techniques and design properties of each polymer, along with its applications. This new edition has been expanded to include the latest developments in the field, with new chapters on radiation curing, biological adhesives, vitrimers, and 3D printing. This detailed handbook considers the practical implications of using...
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Liquid–phase microextraction: A review of reviews
PublicationSample preparation is an important step in chemical analysis. It is generally done to deal with problems associated with the nature of the matrix, low analyte concentrations in real samples or analyte features incompatible with the instrumentation. Classical methods of extraction consume large volumes of hazardous solvents and other reagents and are not in line with the recent emergence of green analytical chemistry. Liquid-phase...
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Problems and chellenges to determine pesticide residues in bumblebees
PublicationBumblebees play an important role in t he pollination process of many crops and flowers. Therefore, taking action to protect and assess the impact of p esticides on these insects is fully justi fied. Pesticides may cause mortality and also sub-lethal effects that are not always directly visible. Bumblebees, like honeybees, can be used as indicators for environmental monitoring contamination. Two approaches are mainly used for the...
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Reduced Graphene Oxide Joins Graphene Oxide To Teach Undergraduate Students Core Chemistry and Nanotechnology Concepts
PublicationNovel carbon nanomaterials such as reduced graphene oxide (rGO) and graphene oxide (GO) can be easily incorporated into the undergraduate curriculum to discuss basic chemistry and nanotechnology concepts. This paper describes a laboratory experiment designed to study the differences between GO and rGO regarding their physico-chemical properties (e.g. color, hydrophobicity, type of functional groups, electrical conductivity etc.)....
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Surfactants application in sample preparation techniques: Insights, trends, and perspectives
PublicationSince the implementation of Green Chemistry into analytical practice, significant efforts have been made to improve the sustainability of chemical analysis. These include reducing the use of hazardous chemicals and solvents, minimizing waste, and improving energy efficiency. Surfactants can be applied in chemical analysis as an environmentally friendly alternative to conventional solvents and chemicals. The use of surfactants can...
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Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublicationReferring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic...
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Blue applicability grade index (BAGI) and software: a new tool for the evaluation of method practicality
PublicationIn 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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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Ionic liquids in extraction techniques: Determination of pesticides in food and environmental samples
PublicationThe intensive use of pesticides in agricultural practices has promoted the appearance of environmentaland public health problems. Due to that, scientists face challenges with developing simple, fast, sensitive,selective, and low-cost methods dedicated to determining pesticide residues in food and environmentalsamples. Following thefifth principle of Green Analytical Chemistry, chemists are searching for greeneralternatives for...
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Novel sorptive extraction techniques in bioanalysis evaluated by Blue Applicability Grade Index: The paradigm of fabric phase sorptive extraction and capsule phase microextraction
PublicationFabric phase sorptive extraction (FPSE) and capsule phase microextraction (CPME) are two sol-gel derived microextraction techniques that emerged in the last decade towards the minimization of the environmental impact of conventional sample preparation approaches. Complementary to the well-established green metric tools, Blue Applicability Grade Index (BAGI) was recently proposed for the evaluation of method’s practicability. In...
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A total scoring system and software for complex modified GAPI (ComplexMoGAPI) application in the assessment of method greenness
PublicationEvaluating 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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Synteza, struktura chemiczna i właściwości bezizocyjanianowych poliuretanów otrzymywanych z wykorzystaniem CO2 oraz surowców pochodzenia naturalnego.
PublicationZ uwagi na wciąż rosnącą świadomość proekologiczną, politykę zrównoważonego rozwoju, a także nurt zielonej chemii wiodącym trendem w przemyśle tworzyw sztucznych jest poszukiwanie alternatywnych metod otrzymywania materiałów polimerowych. Komercyjnie poliuretany otrzymywane są w wyniku reakcji poliaddycji di- lub poliizocyjanianów z poliolami i małocząsteczkowymi przedłużaczami łańcucha. Z uwagi na niekorzystne właściwości diizocyjanianów,...
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CE-MS and GC-MS as “Green” and Complementary Methods for the Analysis of Biogenic Amines in Wine
PublicationTwo novel complementary analytical methods, namely an extraction-free capillary electrophoresis coupled to mass spectrometry (CE-MS) and direct immersion-solid-phase microextraction combined with gas chromatography-mass spectrometry (DI-SPME-GC-MS), have been developed and successfully applied for the determination of biogenic amines (BAs) in wine and fruit wine. They have been rigorously compared to each other in terms of various...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublicationSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublicationOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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Waste tire rubber as low-cost and environmentally-friendly modifier in thermoset polymers – a review
PublicationNowadays, waste tire rubber (WTR) management is a growing and serious problem. Therefore, research works focused on the development of cost-effective and environmentally-friendly methods of WTR recycling are fully justified. Incorporation of WTR into polymer matrices and composite materials attracts much attention, because this approach allows sustainable development of industrially applicable waste tires recycling technologies....
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Application of multicriteria decision analysis in solvent type optimization for chlorophenols determination with a dispersive liquid–liquid microextraction
PublicationThis study presents a novel support tool for the optimization and development of analytical methods. The tool is based on multi-criteria decision analysis (MCDA), namely the Technique for Order of Preference by Similarity to the Ideal Solution (TOPSIS), that allows users to rank possible solutions according to their requirements. In this study, we performed rankings of pairs of eight extraction and three dispersive solvents used...
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Probing the Magnetic Anisotropy of Co(II) Complexes Featuring Redox-Active Ligands
PublicationCoordination complexes that possess large magnetic anisotropy (otherwise known as zero-field splitting, ZFS) have possible applications in the field of magnetic materials, including single molecule magnets (SMMs). Previous studies have explored the role of coordination number and geometry in controlling the magnetic anisotropy and SMM behavior of high-spin (S = 3/2) Co(II) complexes. Building upon these efforts, the present work...
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Rare earth ions doped K 2 Ta 2 O 6 photocatalysts with enhanced UV–vis light activity
PublicationNew rare earth-doped K2Ta2O6 photocatalysts were successfully synthesized by hydrothermal method. The effect of dopant type (Y,Yb,Ho,Pr,Er) and amount of rare earth precursor (2,4,8 and 10 mol%) on the physicochemical and photocatalytic properties of RE-K2Ta2O6 have been investigated. All as-prepared materials were characterized by UV–vis diffuse reflectance spectroscopy, Brunauer-Emmett-Teller specific surface area measurement,...
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Applications of nanosorbents in dispersive solid phase extraction/microextraction approaches for monitoring of synthetic dyes in various types of samples: A review
PublicationNanosorbents are frequently used in analytical chemistry for their various applications, including extraction and microextraction of synthetic dyes. Synthetic dyes pose a threat to living organisms, particularly humans, due to their worldwide use in a variety of industries. The removal and quantification of synthetic dyes from various matrices is becoming increasingly important. The use of nanosorbents in dispersive solid phase...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Extending loophole-free nonlocal correlations to arbitrarily large distances
PublicationQuantum theory allows spatially separated observers to share nonlocal correlations, which enable them to accomplish classically inconceivable information processing and cryptographic feats. However, the distances over which nonlocal correlations can be realized remain severely limited due to their high fragility to noise and high threshold detection efficiencies. To enable loophole- free nonlocality across large distances, we introduce...
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Automated analyser for monitoring trace amounts of volatile chloro-organic compounds in recirculated industrial water
PublicationOpisano konstrukcję oraz badania laboratoryjne modelu nowego automatycznego analizatora śladowych ilości lotnych związków chlorowco-organicznych w wodzie do celów przemysłowych (o wysokiej czystości). Praca analizatora oparta jest na: - przeciwprądowym ciągłym wypłukiwaniu analitów ze strumienia próbki, - okresowym zatrzymywaniu uwolnionych analitów na złożu sorbenta, - desorpcji termicznej, - oznaczaniu sumy związków chlorowco-organicznych...
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Application of a catalytic combustion sensor (Pellistor) for the monitoring of the explosiveness of a hydrogen-air mixture in the upper explosive limit range
PublicationA new technique is presented for continuous measurements of hydrogen contamination by air in the upper explosive limit range. It is based on the application of a catalytic combustion sensor placed in a cell through which the tested sample passes. The air content is the function of the quantity of formed heat during catalytic combustion of hydrogen inside the sensor. There is the possibility of using the method in industrial installations...
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Sampling of atmospheric precipitation and deposits for analysis of atmospheric pollution
PublicationPrzedstawiono przegląd technik i przyrządów pomiarowych stosowanych w celu pobierania próbek mokrej i mgielnej depozycji (mgła, woda z chmur, szron, szadź, rosa). Przedstawiono również informacje literaturowe na temat oznaczania związków nieorganicznych i organicznych w próbkach opadów i osadów atmosferycznych z zastosowaniem odpowiednich technik pomiarowych.
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Potential of novel atomic emission techniques as a tool for investigation of the possibilities of using industrial waste as additives in construction materials
PublicationNowadays, due to the global ecological crisis and ways to prevent a climate disaster, more and more attention is paid to green techno-logies and green Chemistry, which are part of the so-called “The Green Deal.” The main assumption is the optimization of the processes of producing necessary goods and the implementation of methods of managing postproduction waste in the least environmentally harmful manner. In the presented research,...
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Development and validation of an eco-compatible UV–Vis spectrophotometric method for the determination of Cu2+ in aqueous matrices
PublicationCu 2+ are ubiquitous ions in the ecosystem and are responsible of serious environmental pollution. Indeed, the development of sensitive methods for Cu 2+ detection is an urgent demand. In this work, we proposed a new spectrophotometric method for Cu 2+ determination in different water matrices (distilled water, drinking water, wastewater, and river water). The method employs a bio-based organic ligand namely tetrasodium iminodisuccinate...
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Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects
PublicationSum-over-state (SOS) expressions to simulate absorption spectroscopy and resonance Raman (RR) scattering including Franck-Condon (FC) and Herzberg-Teller (HT) effects are described. Starting from the general SOS method, several simplified SOS formulae are derived. In particular, within the so-called independent mode displaced harmonic oscillator model, it is shown that including the vibronic structure in the absorption and RR spectra...