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Kriging Models for Microwave Filters
PublicationSurrogate modeling of microwave filters’ response is discussed. In particular, kriging is used to model either the scattering parameters of the filter or the rational representation of the filter’s characteristics. Surrogate models for these two variants of kriging are validated in solving a microwave filter optimization problem. A clear advantage of surrogate models based on the rational representation over the models based on scattering...
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Solubility advantage of sulfanilamide and sulfacetamide in natural deep eutectic systems: experimental and theoretical investigations
PublicationObjective: The aim of this study was to explore the possibility of using natural deep eutectic solvents (NADES) as solvation media for enhancement of solubility of sulfonamides, as well as gaining some thermodynamic characteristics of the analyzed systems. Significance: Low solubility of many active pharmaceutical ingredients is a well-recognized difficulty in pharmaceutical industry, hence the need for different strategies addressing...
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Coacervative extraction as a green technique for sample preparation for the analysis of organic compounds
PublicationOne of the present trends in analytical chemistry is miniaturization, which is one of the methods of green analytical chemistry application. A particular emphasis is placed on the elimination of the use of large amounts of organic solvents which are toxic and harmful to the environment, maintaining high efficiency of the extraction process, high recovery values and low values of quantification (LOQ) and detection (LOD) limits....
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Chemometrics for Selection, Prediction, and Classification of Sustainable Solutions for Green Chemistry—A Review
PublicationIn this review, we present the applications of chemometric techniques for green and sustainable chemistry. The techniques, such as cluster analysis, principal component analysis, artificial neural networks, and multivariate ranking techniques, are applied for dealing with missing data, grouping or classification purposes, selection of green material, or processes. The areas of application are mainly finding sustainable solutions...
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Effectiveness of various types of coating materials applied in reinforced concrete exposed to freeze–thaw cycles and chlorides
PublicationThis study assesses the durability of coated and uncoated concrete surfaces protected with four different coating materials: water-soluble (BW), solvent-based (BR), mineral (MI), and epoxy (EP). The durability assessment includes evaluating the absorption rate of water, pull-off adhesion strength, and coating material thickness. Concrete samples were subjected to immersion in regular water and a 7% urea solution, followed by...
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Engineering Candida albicans glucosamine-6-phosphate synthase for efficient enzyme purification
PublicationRationally designed muteins of Candida albicans glucosamine-6-phosphate synthase, an enzyme known as a promising target for antifungal chemotherapy, were constructed, overexpressed in Escherichia coli and purified to near homogeneity. To facilitate and to optimize the purification of the enzyme, three recombinant versionscontaining internal oligoHis fragments were constructed: (i) by substituting residues 343 - 348...
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The importance of the shape of the protein-water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationSingle kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in solvation shell change along with the nature of neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water is not very different from bulk water. The local values of...
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DMSO and TMAO—Differences in Interactions in Aqueous Solutions of the K-Peptide
PublicationInteractions between a solvent and their co-solute molecules in solutions of peptides are crucial for their stability and structure. The K-peptide is a synthetic fragment of a larger hen egg white lysozyme protein that is believed to be able to aggregate into amyloid structures. In this study, a complex experimental and theoretical approach is applied to study systems comprising the peptide, water, and two co-solutes: trimethylamide...
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Investigating COVID-19 active pharmaceutical ingredients (APIs) degradation using Peroxydisulfate/FeMnOx binary metal oxide/Ultrasound System
PublicationDegradation of Favipiravir using a hybrid system of peroxydisulfate, FeMnOx binary metal oxide, and ultrasound irradiation was studied. A novel catalyst was synthesized with deep eutectic solvent (DES). The effects of DES type on catalytic performance was evaluated and the catalysts were characterized using XRD, SEM, BET, XPS, and EDS. DES-based catalysts exhibited higher efficiency due to structure change, surface area enhancement...
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The importance of the shape of the protein–water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationA single kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in the solvation shell change along with the nature of the neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water are not very different from bulk water. The local...
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Thermochemistry of rare earth perovskites Na3xRE0.67−xTiO3 (RE = La, Ce)
PublicationHigh-temperature oxide melt solution calorimetry using sodium molybdate (3Na2O·4MoO3) solvent at 973 K was performed for the Na3xRE0.67−xTiO3 (RE = La, Ce) perovskite series. The enthalpies of formation of lanthanum perovskites from oxides (La2O3, Na2O, TiO2), are −107.25 ± 2.56, −93.83 ± 6.06, −80.68 ± 5.93, and −33.49 ± 4.26 kJ/mol and enthalpies of formation from elements are −1614.05 ± 5.37, −1596.44 ± 7.68, −1594.03 ± 7.58,...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublicationSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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Aggregation of imidazoacridinones - spectroscopic and microcalorimetric approach
PublicationImidazoacridinones (IA) belong to a group of polycyclic heteroaromatic antitumor compounds. IA create the aggregated form in water solution. Self-association of 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....
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Method for the simultaneous determination of monoaromatic and polycyclic aromatic hydrocarbons in industrial effluents using dispersive liquid-liquid microextraction with GC-MS
PublicationWe present a new method for simultaneous determination of 22 monoaromatic and polycyclic aromatic hydrocarbons in postoxidative effluents from the production of petroleum bitumen using dispersive liquid-liquid microextraction coupled to gas chromatography and mass spectrometry. The eight extraction parameters including the type and volume of extraction and disperser solvent, pH, salting out effect, extraction and centrifugation...
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An improved scalable method of isolating asphaltenes
PublicationA new, improved and scalable procedure of asphaltene fraction isolation is presented and compared to standard test methods. The new procedure uses 1:40 feedstock to solvent (n-heptane) ratio (g/mL), filtration through a cellulosic thimble and extensive washing in a Soxhlet type extractor. The group type composition and purity of the asphaltene fractions have been examined using thin-layer chromatography with flame-ionization detection....
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SURFACTANTS IN KLODNICA RIVER (KATOWICE, POLAND). PART II. QUATERNARY AMMONIUM COMPOUNDS
PublicationThe paper presents methods of determination of analytes of the cation group (alkyl benzyl dimethyl ammonium (BDDA-C12-C16), alkyl trimethyl ammonium (TMA), hexadecyl piridinium (HP)) in surface water and bottom sediment samples. In the sample preparation phase the solid phase extraction (SPE) or accelerated solvent extraction/ultrasound assisted extraction (ASE/UAE)-SPE technique was used and in the identification phase and quantitative...
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublicationThe biology and chemistry of proteins and peptides are inextricably linked with water as the solvent. The reason for the high stability of some proteins or uncontrolled aggregation of others may be hidden in the properties of their hydration water. In this study, we investigated the effect of stabilizing osmolyte–TMAO (trimethylamine N-oxide) and destabilizing osmolyte–urea on hydration shells of two short peptides, NAGMA (N-acetyl-glycine-methylamide)...
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Segmented bio-based polyurethane composites containing powdered cellulose obtained from novel bio-based diisocyanate mixtures
PublicationA considerable number of research works focus on the positive influence of cellulose on the properties of polymer-based composites and their wide range of application possibilities. The present work is focused on the synthesis of novel bio-based polyurethane (bio-PU) composites filled with powdered cellulose (microcellulose, MC) in an amount of 5 wt.%. Bio-PU composites were synthesized via a non-solvent prepolymer method. First,...
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Efficient optimization approaches for microwave assisted extraction of high-quality antioxidant compounds from Salvia officinalis L.: UHPLC-HRMS differential analysis of phenolic profiles obtained by ultrasound and microwave extraction
PublicationThe study aims to optimize MAE of total phenolic compounds (TPC) and antioxidant capacity from Salvia officinalis L. leaves using a definitive screening design (DSD) and I-optimal design. UHPLC-HRMS analysis was used to identify and compare the composition of MAE and UAE optimal extracts. The results showed that DSD and I-optimal design were successfully applied for the optimization of MAE targeting phenolics and other antioxidants...
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Optimization of a Fabric Phase Sorptive Extraction protocol for the isolation of six bisphenols from juice pouches to be analysed by high performance liquid chromatography coupled with diode array detector
PublicationFabric Phase Sorptive Extraction (FPSE) combined with high pressure liquid chromatography using to diode array detection (HPLC-DAD) was applied for the simultaneous determination of bisphenols (BPA, BPB, BPC, BPE, BPF, BPS) in juice pouches. The FPSE procedure was optimized with regards to the critical parameters that affect the performance of the method including the selection of the FPSE membrane type and size, adsorption time,...
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Effectiveness of various types of coating materials applied in reinforced concrete exposed to freeze–thaw cycles and chlorides
PublicationThis study assesses the durability of coated and uncoated concrete surfaces protected with four Different coating materials: water-soluble (BW), solvent-based (BR), mineral (MI), and epoxy (EP). The durability assessment includes evaluating the absorption rate of water, pull-of adhesion strength, and coating material thickness. Concrete samples were subjected to immersion in regular water and a 7% urea solution, followed by cyclic...
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Impact of blending with polystyrene on the microstructural and electrochemical properties of SiOC ceramic
PublicationIn this work, we present the electrochemical behavior and microstructural analysis of silicon oxycarbide (SiOC) ceramics influenced by an addition of polystyrene (PS). Polymer-derived ceramics were obtained by pyrolysis (1000°C, Ar atmosphere) of different polysiloxanes prepared by sol–gel synthesis. This method is very effective to obtain desired composition of final ceramic. Two alkoxysilanes phenylthriethoxysilane and diphenyldimethoxysilane...
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Reduced order models in computational electromagnetics (in memory of Ruediger Vahldieck)
PublicationThis paper reviews research of Ruediger Vahldieck's group and the group at the Gdansk University of Technology in the area of model order reduction techniques for accelerating full-wave simulations. The applications of reduced order models to filter design as well as of local and nested(multilevel) macromodels for solving 3D wave equations and wave-guiding problems using finite difference and finite element methods are discussed.
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Polyethylene glycol-coated solid-phase microextraction fibres for the extraction of polar analytes-A review
PublicationThe article discusses the merits and limitations of commercially available solid-phase microextraction (SPME) fibres and compares them with the new type of extraction coatings, in particular those containing polyethylene glycol as sorbent, as well as the methods of the preparation of the latter. It also analyses their possible application for the extraction of a broad spectrum of analytes, with particular emphasis on the sampling...
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Determination of impurities in pharmaceutical products using LC-MS
PublicationPharmaceutical products can be contaminated by residues of solvents, reagents (used for the synthesis) or degradation products. Impurities in drug may pose a risk to human health and life, therefore analysis and identification of impurities in pharmaceutical products is veryimportant and inevitable.High performance liquid chromatography coupled with mass spectrometry (MS) is very useful technique for identification impurities in...
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Developments in Green Chromatography
PublicationGreen analytical chemistry is a widely recognized concept that has led to the development of new analytical methods with reduced environmental impact and minimized analyst occupational exposure. Achievements include the development of microextraction, ultrasound-assisted extraction (UAE), and microwave-assisted extraction (MAE) techniques. Research towards greener separation processes focuses on the elimination of toxic solvents...
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Main complications connected with detection, identification and determination of trace organic constituents in complex matrix samples
PublicationIt is well known that some problems with the determination of organic analytes at trace level can occur. This issue is connected with contamination during each stage of the analytical procedure from sampling to sample preparation up to chromatographic analysis, which often leads to false-positive or overestimated results. Another problem associated with determination of analytes occurs at trace- and ultra-trace level is a background...
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Interplay of hydrogen bonding and aryl-perfluoroaryl interactions in construction of supramolecular aggregates
PublicationThe stacking between aryl and perfluoroaryl units is an important class of the aromatic – aromatic interactions that has attracted rapidly growing interest in recent years. Continuing interest of our group in this subject it had been prepared three new complexes of pentafluorobenzoic acid with benzyl alcohol, 4-methylbenzyl alcohol and 4-tert-butylbenzyl alcohol and in the next step investigated their self-assembly modes by...
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Polymeric porous membranes as solid support and protective material in microextraction processes: A review
PublicationPolymeric porous membranes have proven to be a versatile and efficient material for microextraction processes. In analytical practice, they are used both as a solid support and as a protective medium for improved sample preparation in various analytical applications. Polymeric porous membranes offer unique advantages in microextraction due to their large surface area and controllable pore size, eliminating interfering effects from...
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The motion influence on respiration rate estimation from low-resolution thermal sequences during attention focusing tasks
PublicationGlobal aging has led to a growing expectancy for creating home-based platforms for indoor monitoring of elderly people. A motivation is to provide a non-intrusive technique, which does not require special activities of a patient but allows for remote monitoring of elderly people while assisting them with their daily activities. The goal of our study was to evaluate motion performed by a person focused on a specific task and check...
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Synthesis of 5-Substituted 1H-Tetrazoles from Nitriles in the Presence of Heterogeneous Catalyst
PublicationTetrazoles are five-membered heterocyclic compounds containing in their rings four nitrogen atoms. They have wide applications as corrosion inhibitors, analytical reagents, high-energy materials and gas generating compositions. Tetrazoles also play important role in coordination chemistry as ligands and in medicinal chemistry as metabolically stable surrogates for carboxylic acids. In recent years, investigation of new method of...
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Gelatin and gelatin/starch-based films modified with sorbitol for wound healing
PublicationGelatin-based films modified with sorbitol were produced from gelatin solution or gelatin/starch blends using a simple and low-cost solvent casting method, and subsequently, their physicochemical, mechanical, and biocompatibility properties were characterized. This work focused on developing and optimizing a biopolymeric blend to improve the pure biopolymers’ properties for potential biomedical applications such as wound dressing....
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Studies on formation and percolation in ionic liquids/TX-100/water microemulsions
PublicationTernary microemulsion systems of H2O/Triton X-100/[BMIM][Tf2N], and H2O/Triton X-100/[BMIM][PF6] were prepared, compared and characterized for phase behavior for different water/surfactant ratios, at 25 °C. It was found that a change of an anion structure in the ionic liquids determines the total monophasic area of the systems. A liquid crystalline mesophase was detected in H2O/Triton X-100/[BMIM][PF6]. The microemulsion domains...
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Preparation and characterisation of solution-cast Nafion membrane
PublicationNafion is a commercial name for a perfluorosulfonic polymer, which has been developed in 1962 by Dupont de Nemours. This polymer consists of a polytetrafluoroethylene backbone and regular spaced long perfluorovinyl ether pendant side chains terminated by a sulfonate ionic group. These sulfonate groups are responsible for cation-exchange properties of Nafion. Thanks to the ion-exchange properties, water permeability, good chemical,...
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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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The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
PublicationPreorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated at the atomistic level with molecular dynamics simulations. Here, we evaluate the ability of the AMOEBA polarizable force field, as well as the additive Amber ff14SB and Charmm C36m models, to describe the electric...
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Tetrahydroquinolinone derivatives exert antiproliferative effect on lung cancer cells through apoptosis induction
PublicationThe anticancer properties of quinolones is a topic of interest among researchers in the scientific world. Because these compounds do not cause side effects, unlike the commonly used cytostatics, they are considered a promising source of new anticancer drugs. In this work, we designed a brief synthetic pathway and obtained a series of novel 8-phenyltetrahydroquinolinone derivatives functionalized with benzyl-type moieties at position...
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublicationGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
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Fast Algorithms for Identification of Time-Varying Systems with Both Smooth and Discontinuous Parameter Changes
PublicationThe problem of noncausal identification of a time-varying linear system subject to both smooth and occasional jump-type changes is considered and solved using the preestimation technique combined with the basis function approach to modeling the variability of system parameters. The proposed estimation algorithms yield very good parameter tracking results and are computationally attractive.
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Gender approach to multi-objective optimization of detection systems by pre-selection of criteria
PublicationA novel idea of performing evolutionary computations for solving highly-dimensional multi-objective optimization (MOO) problems is proposed. The information about individual genders is applied. This information is drawn out of the fitness of individuals and applied during the parental crossover in the evolutionary multi-objective optimization (EMO) processes. The paper introduces the principles of the genetic-gender approach (GGA)...
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Evolutionary Sets of Safe Ship Trajectories: the Method's Development and Selected Reaserch Results
PublicationThe Evolutionary Sets of Safe Ship Trajectories is a method solving ship encounter situations. The method combines evolutionary approach to planning ship trajectory with some of the assumption of game theory. For given positions and motion parameters the method finds a near optimal set of safe trajectories of all ships involved in an encounter. This paper presents framework of the method and its development. Additionally, selected...
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Gender approach to multi-objective optimization of detection systems by pre-selection of criteria
PublicationA novel idea of performing evolutionary computations for solving highly-dimensional multi-objective optimization (MOO) problems is proposed. The information about individual genders is applied. This information is drawn out of the fitness of individuals and applied during the parental crossover in the evolutionary multi-objective optimization (EMO) processes. The paper introduces the principles of the genetic-gender approach (GGA)...
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Gender approach to multi-objective optimization of detection systems by pre-selection of criteria
PublicationA novel idea of performing evolutionary computations for solving highly-dimensional multi-objective optimization (MOO) problems is proposed. The information about individual genders is applied. This information is drawn out of the fitness of individuals and applied during the parental crossover in the evolutionary multi-objective optimization (EMO) processes. The paper introduces the principles of the genetic-gender approach (GGA)...
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Emotions Embodied in the SVC of an Autonomous Driver System
PublicationA concept of embodied intelligence (EI) is considered. None of such implementations can be fully identified with artificial intelligence. Projects that dare to approach AI and EI should be based on both the AI concepts (symbolic and sub-symbolic), in solving real problems of perception and decision-making. Therefore, the EI, in this paper, is understood as a methodology that uses all available resources and algorithms from the...
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A Measurable Selector in Kadison’s Carpenter’s Theorem
PublicationWe show the existence of a measurable selector in Carpenter’s Theorem due to Kadison. This solves a problem posed by Jasper and the first author in an earlier work. As an application we obtain a characterization of all possible spectral functions of shift-invariant subspaces of L 2 (R d ) and Carpenter’s Theorem for type I ∞ von Neumann algebras.
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Nieliniowa statyka 6-parametrowych powłok sprężysto plastycznych. Efektywne obliczenia MES
PublicationGłównym zagadnieniem omawianym w monografii jest sformułowanie sprężysto-plastycznego prawa konstytutywnego w nieliniowej 6-parametrowej teorii powłok. Wyróżnikiem tej teorii jest występujący w niej w naturalny sposób tzw. stopień 6 swobody, czyli owinięcie (drilling rotation). Podstawowe założenie pracy to przyjęcie płaskiego stanu naprężenia uogólnionego na ośrodek typu Cosseratów. Takie podejście stanowi oryginalny aspekt opracowania....
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Distorsional analysis of I-section beam
PublicationAn elastic stiffness matrix was derived in the case of distortion of a restrained thin-walled I-section beam using the minimum total stationary elastic energy condition. The function describing the angle of distortion was adopted form the solution of differential equation in the case of restrained distortion. The example presented in the paper helps to assess the correctness of the proposed solution. The proposed elastic stiffness...
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Wybrane problemy plastyczności w płaskim ośrodku mikropolarnym
PublicationW pracy analizuje się sprężysto-plastyczny płaski ośrodek mikropolarny. Do rozwiązań równań plastyczności wykorzystuje się technikę Closest Point Projection Method. Przedstawiono przykład numeryczny w płaskim stanie naprężenia, zasygnalizowano problem lokalizacji w zadaniach z osłabieniem materiału.
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Green analytical chemistry : theory and practice
PublicationThis tutorial review summarises the current state of green analytical chemistry with special emphasis on environmentally friendly sample preparation techniques. Green analytical chemistry is a part of the sustainable development concept; its history and origins are described. Miniaturisation of analytical devices and shortening the time elapsing between performing analysis and obtaining reliable analytical results are important...
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AGREEprep – Analytical greenness metric for sample preparation
PublicationThis work proposes for the first time, a metric tool that gives prominence to sample preparation. The developed metric (termed AGREEprep) was based on 10 categories of impact that were recalculated to 0 e1 scale sub-scores, and then used to calculate the final assessment score. The criteria of assessment evaluated, among others, the choice and use of solvents, materials and reagents, waste generation, energy consumption, sample...