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Wyniki wyszukiwania dla: COMPUTATIONAL CHEMISTRY
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Biomedical Engineering at Gdansk University of Technology
PublikacjaShort history of education in Biomedical Engineering at Gdansk University of Technology is presented. The last initiative- implementation of the new programme, Biomedical Engineering - an interfaculty direction of study, supported by a grantfinanced by the European Social Fund is presented. Curricula of four specializations: Chemistry in Medicine, run by the Facultyof Chemistry; Electronics in Medicine and Informatics in Medicine,...
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NATURAL DEEP EUTECTIC SOLVENTS IN EXTRACTION PROCESS
PublikacjaDeveloping new, eco-friendly solvents which would meet technological and economic demands is perhaps the most popular aspects of Green Chemistry. Natural deep eutectic solvents (NADES) fully meet green chemistry principles. These solvents offer many advantages including biodegradability, low toxicity, sustainability, low costs and simple preparation. This paper provides an overview of knowledge regarding NADES with special emphasis...
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Nanoparticles: Synthesis, characteristics, and applications in analytical and other sciences
PublikacjaNanoparticles (NPs) are widely employed in different research areas, ranging from analytical chemistry and environmental science to medicine, the agriculture and pharmaceutical industry. This is mainly due to the unique characteristics of NPs and the novelty they introduce in such applications. In analytical chemistry, the role of NPs can differ depending on the nature of the steps involved in analytical process. NPs are probably...
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Chemometrics and Statistics | Multicriteria Decision Making
PublikacjaThis contribution describes the application of Multicriteria Decision Making tools in analytical chemistry. The general scheme of MCDM is presented to show its general steps. The most frequently applied in analytical sciences MCDM techniques – AHP, ELECTRE, PROMETHEE and TOPSIS – are briefly described and their advantages and disadvantages are discussed. The applications in analytical chemistry are selection of an appropriate...
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Metal-Organic Frameworks in Green Analytical Chemistry
PublikacjaTaking into consideration the rapid expansion of MOFs applications in the analytical chemistry area, it is important to evaluate the existing and future analytical MOF-based methods according to GAC principles. From this point of view, eco-friendly MOFs-based methods should include features such as: green design and synthesis of MOF, evaluation of toxicity issues of MOFs, and incorporation of MOFs in GAC methods. This Chapter will...
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Direct chromatographic methods in the context of green analytical chemistry
PublikacjaWe review analytical protocols based on gas and liquid chromatography (GC and LC), but involving no sample preparation.Green analytical chemistry seeks to minimize negative impacts of analytical chemistry. Direct analytical methods ideally fulfillthis requirement, as they preclude sample preparation - the most polluting step of the analytical procedure.We describe examples of GC methodologies for environmental and food analysis...
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Miniaturized solid phase microextratcion
PublikacjaWithout any doubt analytical laboratories have an essential role in environmental protection due to the fact that they takes an active part in the monitoring pollutants present in air, water or soil. From the other side, the analytical activity is involved in the generation of toxic waste what is associated with the use of not eco-friendly reagents and solvents. For these reasons, green analytical chemistry (GAC) was introduced...
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Impact of a newly-formed periglacial environment and other factors on fresh water chemistry at the western shore of Admiralty Bay in the summer of 2016 (King George Island, Maritime Antarctica)
PublikacjaThis study provides a comprehensive analysis of the inorganic chemistry of flowing water at the western shore of Admiralty Bay. In the water samples, ions, and major and trace metals (and B)were detected and quantified. Additionally, the parameters of pH, specific electrolytic conductivity (SEC25) and total organic carbon (TOC) were determined. Moreover, multivariate data set was created and Principal Component Analysis (PCA) was...
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Comparative Greenness Evaluation
PublikacjaGreenness of analytical procedure is multivariable aspect as many greenness criteria should be taken into consideration. On the other hand, modern analytical chemistry offers dozens of analytical procedures, based on different sample preparation and final determination techniques that are used for the determination of a given analyte in a given matrix. For such complex decision-making processes, multi-criteria decision analysis...
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Recent Developments in the Synthesis of Unsymmetrical Disulfanes (Disulfides). A Review
PublikacjaThe synthesis of unsymmetrical disulfanes is an important transformation in organic synthesis and medicinal chemistry. The current review is intended to summarize achievements in the synthesis of unsymmetrical disulfanes over the last decade (2004–2014).
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Coacervative extraction as a green technique for sample preparation for the analysis of organic compounds
PublikacjaOne 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
PublikacjaIn 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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The role of water in deep eutectic solvent-base extraction
PublikacjaDeep eutectic solvents (DESs) are currently being used in different sectors, such as electrochemistry, electrodeposition, organic synthesis, nanoparticle preparation, bioactive compound separation, etc. Their use in analytical chemistry has only recently begun to expand. Despite the publication of a sufficient number of DES-based analytical extraction procedures, some details, such as interaction of DESwith the sample and target...
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Analytical chemistry with biosolvents
PublikacjaOne of the current trends in green analytical chemistry is the introduction of green solvents, some of which are biobased. At the same time, the development of the biorefinery concept has allowed more biochemicals to be obtained with increased efficiency and from a wider range of feedstocks. The first examples of the use of biosolvents in analytical applications included extractions performed with alcohols, esters, and terpenes....
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A derivatisation agent selection guide
PublikacjaThe development of new tools for providing high quality information in a cost-effective and expeditious way is one of the main aims of analytical chemistry. Remarkably, the introduc- tion of the 12 principles of green chemistry paved the way forward for the development of analytical methodologies that are, ideally, inherently safe for the operator and the environ- ment, with the least possible consumption of energy and chemicals,...
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Hasse diagram as a green analytical metrics tool: ranking of methods for benzo[a]pyrene determination in sediments
PublikacjaThis study presents an application of the Hasse diagram technique (HDT) as the assessment tool to select the most appropriate analytical procedures according to their greenness or the best analytical performance. The dataset consists of analytical procedures for benzo[a]pyrene determination in sediment samples, which were described by 11 variables concerning their greenness and analytical performance. Two analyses with the HDT...
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Green analytical chemistry introduction to chloropropanols determination at no economic and analytical performance costs?
PublikacjaIn this study we perform ranking of analytical procedures for 3-monochloropopane-1,2-diol determination in soy sauces with PROMETHEE method. Multicriteria decision analysis was performed for three different scenarios – metrological, economic and environmental, by application different weights to decision making criteria. All three scenarios indicate capillary electrophoresis – based procedure as the most preferable. Apart from...
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Trends in the new generation of green solvents in extraction processes
PublikacjaAnalytical chemistry, like other scientific fields, has undergone a number of changes to make it more consistent with the concept of sustainable development. Among the various steps of chemical analysis, without a doubt, sample preparation is the bottleneck in regard to following a green protocol, especially in terms of solvent consumption. Therefore, many attempts have been made to improve the environmental friendliness of this...
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Application of molecularly imprinted polymers in analytical chiral separations and analysis
PublikacjaOver the last two decades the process of development and application of a new types of molecular imprinted polymer (MIP) sorbents in the field of analytical chemistry have been widely described in the literature. One of the new trends in analytical chemistry practice is the use of new types of MIP sorbents as specific sorption materials constituting the stationary phase in advanced separation techniques. The following review paper...
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How can analysts use multicriteria decision analysis?
PublikacjaProper decision making in multifacitated situation is very challenging task. It is especially difficult if there are many alternatives and criteria that are often contradictory. Analytical chemistry and related sciences involve many situations where decisions on complex problems are made. The support tools may be the use of MCDA (Multi-criteria Decision Analysis) algorithms. They formalize the decision process, make it transparent...
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A review of amide bond formation in microwave organic synthesis
PublikacjaMicrowave-Assisted Organic Synthesis (MAOS) is one of the most current trends in organic chemistry. Herein, both the most popular and new approaches in microwave-syntheses of very important linkage in Nature - amide bond - are overviewed and compared with conventional synthetic routes.
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Overview of the three multicriteria approaches applied to a global assessment of analytical methods
PublikacjaCritical and global evaluation of analytical methods should be one of the primary goals in analytical chemistry. A holistic approach, however, requires a look at the varied features: commonly discussed validation criteria, often underrated practical and economic aspects, and typically overlooked compliance with the principles of green analytical chemistry. Carrying out such an assessment in a critical and transparent way is extremely...
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Optimization of liquid chromatographic separation of pharmaceuticals within green analytical chemistry framework
PublikacjaThe contribution is aimed at the development of methodology that allows to consider green analytical chemistry criteria during optimization of liquid chromatographic separation with design of experiment. The objectives of the optimization are maximization of peak areas of five non-steroid anti-inflammatory drugs, maximization of resolution between peaks, with simultaneous shortening of chromatographic separation time and minimization...
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Understainding solid-phase microextraction: key factors influencing the extraction process and trends in improving the technique
PublikacjaAnalytical chemists are faced with the daunting challenges of accurately monitoring the state of the environment and the processes taking place in it and of determining an enormous range of analytes often present in trace and ultratrace amounts in sample matrixes with complex or variable compositions. Further challenges are presented by the need to introduce new methodologies into current analytical practice and equipment to comply...
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Fluorescence of nanodiamond cocktails: pH-induced effects through interactions with comestible liquids
PublikacjaFluorescent nanodiamonds with nitrogen-vacancy centers have become important nanoscale probes for sensing and imaging. The surface chemistry of the nanodiamonds influences their emission, interactions, and quantum properties. In this work, we propose to utilize fluorescent nanodiamonds as photostable markers for investigation of comestible liquids. We prepared nanodiamond/comestibles suspensions/cocktails with a wide range of pH...
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ELECTRON ATTACHMENT TO HETEROGENEOUS MOLECULAR CLUSTERS
PublikacjaHeterogeneous clusters are unique model species enabling studies of bulk and surface processes by vacuum restricted methods. This is of particular importance for the reactions of low-energy electrons which have extremely short penetration depth in bulk environments. This contribution overviews our recent experiments with low-energy electrons and clusters prepared by different techniques. First, the deposition of molecules on argon...
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4-Node combined shell element with semi-EAS-ANS strain interpolationsin 6-parameter shell theories with drilling degrees of freedom
PublikacjaW pracy sformułowano 4-węzłowy powłokowy element skończony klasy C0, w ramach nieliniowej 6-parametrowej teorii powłok. W celu uniknięcia zjawiska blokady (locking effect) wykorzystano technikę EAS do niesymetrycznych odkształceń membranowych i ANS do odkształceń poprzecznych.Przedstawiono przykłady potwierdzające poprawność sformułowania.
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An isogeometric finite element formulation for frictionless contact of Cosserat rods with unconstrained directors
PublikacjaThis paper presents an isogeometric finite element formulation for nonlinear beams with impenetrability constraints, based on the kinematics of Cosserat rods with unconstrained directors. The beam cross-sectional deformation is represented by director vectors of an arbitrary order. For the frictionless lateral beam-to-beam contact, a surface-to-surface contact algorithm combined with an active set strategy and a penalty method...
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Categorization of emotions in dog behavior based on the deep neural network
PublikacjaThe aim of this article is to present a neural system based on stock architecture for recognizing emotional behavior in dogs. Our considerations are inspired by the original work of Franzoni et al. on recognizing dog emotions. An appropriate set of photographic data has been compiled taking into account five classes of emotional behavior in dogs of one breed, including joy, anger, licking, yawning, and sleeping. Focusing on a particular...
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Determination of free surface and gravitational flow of liquid in triangular groove
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Simulations of air and water flow in a model dike during overflow experiments
PublikacjaFlow in flood dikes, earth dams, and embankments occurs in variably saturated conditions, with pores of the earth material filled partly with water and partly with air. In routine engineering analysis, the influence of pore air is neglected and the air pressure is assumed equal to atmospheric. In some circumstances, for example, during overtopping of the dike by water, the effect of pore air on water flow and stability of the structure...
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The 15th Workshop on Progress in Trace Metal Speciation for Environmental Analytical Chemistry
PublikacjaArtykuł jest sprawozdaniem z konferencji TRACESPEC - the 15th Workshop on progress in trace Metal Speciation for Environmental Analytical Chemistry, ktora odbyla sie we wrzesniu 2016 na Politechnice Gdańskiej. W artykule przedstawiono głowne cele i załozenia konferencji oraz opisano program naukowy.
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Spatial variability of the hydrochemistry of shallow groundwaters and surface waters of the Rensdyrbekken: A case study of a permafrost catchment in Bellsund (SW Spitsbergen, Svalbard)
PublikacjaProgressive climate change may have unpredictable consequences for the Arctic environment. Permafrost catchments off the west coast of Svalbard, described as “thin” and “warm,” are particularly sensitive to climate change. The interdisciplinary research on the hydrochemical response of surface and underground water functioning within a small permafrost catchment area focused on the determination of the impact of meteorological...
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Charge dependence of fragmentation process induced by ion collisions with furan molecule
PublikacjaThe goal of this work is to describe the system evolution after ion-molecule interaction. We combine different quantum chemistry and statistical mechanics approaches in order to give extended description of the process. Herein we report on a recent study of the fragmentation mechanism of neutral, singly- and doubly-ionized furan molecule in the gas phase.
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Study of Cloud Water Samples Collected over Northern Poland
PublikacjaThe paper gives the results of the first studies on the chemistry of cloud water collected during 3 mo (Aug.–Oct. 2010) in the free atmosphere over the area to the south of the Tri-City (Gdansk-Sopot-Gdynia) conurbation on the Gulf of Gdansk, Poland. Taken from cumulus, stratus, and stratocumulus clouds by means of an aircraft-mounted collector, the water samples were analyzed for the following contaminants: anions (chlorides,...
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AGREE—Analytical GREEnness Metric Approach and Software
PublikacjaGreen analytical chemistry focuses on making analytical procedures more environmentally benign and safer to humans. The amounts and toxicity of reagents, generated waste, energy requirements, the number of procedural steps, miniaturization, and automation are just a few of the multitude of criteria considered when assessing an analytical methodology’s greenness. The use of greenness assessment criteria requires dedicated tools. We...
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CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublikacjaA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
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Consequences of suboptimal design of Building Integrated Photovoltaic Installation – a case study for Gdansk, Poland
PublikacjaThe carried out analysis concerns 2 kWp building integrated photovoltaic installation (BIPV) at the Chemistry Faculty of Gdansk University of Technology. It was proven that the generated energy data for every month diverge significantly from the expected vales. It is corelated with suboptimal orientation of the installation itself, as well as with the tilt angle varying from optimal.
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Application of TOPSIS for Selection and Assessment of Analytical Procedures for Ibuprofen Determination in Wastewater
PublikacjaThis paper describes the possible implementation of the Technique for Order Preference by Similarity to Ideal Solution (TOPSIS) as green analytical chemistry metrics tools. TOPSIS is one of the multi-criteria decision analysis (MCDA) tools that is applied in the selection of the best alternative from many possible. In this case we have applied it to assess the nineteen analytical procedures for ibuprofen determination in wastewater...
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Selected issues related to the toxicity of ionic liquids and deep eutectic solvents—a review
PublikacjaGreen Chemistry plays a more and more important role in implementing rules of sustainable development to prevent environmental pollution caused by technological processes, while simultaneously increasing the production yield. Ionic liquids (ILs) and deep eutectic solvents (DESs) constitute a very broad group of substances. Apart from many imperfections, ILs and DESs have been the most promising discoveries in the world of Green...
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Deep eutectic solvents in analytical sample preconcentration Part B: Solid-phase (micro)extraction
PublikacjaOne of the key challenges of modern analytical chemistry is the monitoring of trace amounts of contaminants using sensitive and selective instrumental techniques. Due to the variety and complexity of some samples, it is often necessary to properly prepare a sample and to perform a preconcentration of trace amounts of analytes. In line with the principles of Green Analytical Chemistry (GAC), it is important for an analytical procedure...
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Duhem and Natanson: Two Mathematical Approaches to Thermodynamics
PublikacjaIn this article, the previously unrecognized contributions of Pierre Duhem and Ladislavus Natanson in thermodynamics are shown. The mathematical remodelling of a few of their principal ideas is taken into consideration, despite being neglected in the literature. To emphasize these ideas in an appropriate epistemological order, it would be crucial to first revalue and reconstruct some underrepresented parts of the proceedings process...
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The chemistry of river–lake systems in the context of permafrost occurrence (Mongolia, Valley of the Lakes) Part II. Spatial trends and possible sources of organic composition
PublikacjaThe chemistry of river–lake systems located in Central Mongolia near the southern border of permafrost occurrence has not been well studied. The main aim of this paper is to summarize patterns in water chemistry in supply springs, rivers and lakes in relation to permafrost occurrence, as well as other natural and anthropogenic impacts. The analyses involved water samples taken from two river–lake systems: the Baydrag River–Böön...
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Multicriteria decision analysis in ranking of analytical procedures for aldrin determination in water
PublikacjaThe study presents the possibility of multi-criteria decision analysis (MCDA) application when choosing analytical procedures with low environmental impact. A type of MCDA, Preference Ranking Organization Method for Enrichment Evaluations (PROMETHEE), was chosen as versatile tool that meets all the analytical chemists – decision makers requirements. Twenty five analytical procedures for aldrin determination in water samples (as...
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Comparison of hydrochemistry and organic compound transport in two non-glaciated high Arctic catchments with a permafrost regime (Bellsund Fjord, Spitsbergen)
PublikacjaAn increase in air temperature related to climate change results in the retreat of glaciers, the degradation of permafrost, and the expansion of glacier-free areas in the polar regions. All these processes lead to changes in the Arctic landscape. They influence the hydrochemistry of streams and rivers fed by glaciers and thawing permafrost. In this study, we examine eighty two water samples from two non-glaciated catchments with...
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Synthesis of 5-Substituted 1H-Tetrazoles from Nitriles in the Presence of Heterogeneous Catalyst
PublikacjaTetrazoles 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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Graphene Oxide as Mine of Knowledge: Using Graphene Oxide To Teach Undergraduate Students Core Chemistry and Nanotechnology Concepts
PublikacjaThe aim of this laboratory experiment is to utilize graphene oxide (GO) material to introduce under-graduate students to many well-known concepts of general chemistry. GO is a new nanomaterial that has generated worldwide interest and can be easily produced in every well-equipped undergraduate chemical laboratory. An in-depth examination of GO synthesis, as well as a study of its structure and properties, allows students to familiarize...
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Overview of the Synthesis and Catalytic Reactivity of Transition Metal Complexes Based on C═P Bond Systems
PublikacjaThis report provides an overview of the use of phosphaalkenes (C=P) in syntheses of various complexes. Going through successive complexes containing the d-block metals, we sought how this area of chemistry was formed over the years. Additionally, this work contains information on the possible coordination types and means of constructing the complexes. In addition, this review reveals the reactivities of phosphaalkene complexes...
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Enzyme immobilization on magnetic nanoparticles
PublikacjaImmobilized enzymes have been commonly used in many branches of industry, biotechnology, medicine and also in analytical chemistry. Their use provides many advantages in comparison with free enzymes including repeated, easy recovery of the enzyme and improvement in enzyme stability. Enzymes are strong and specific catalysts, but are also expensive and fragile. Their immobilization and stabilization may reduce reaction costs, which...
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Microstructural and electrical properties of Y0.07Sr0.93-xTiO3-δ perovskite ceramics
PublikacjaIn order to find a relationship between electrical and microstructural properties, yttrium-doped strontiumtitanate (7 mol%) with various values of strontium nonstoichiometry was investigated and shown in this work.It has been observed that yttrium doping can affect the electrical properties of SrTiO3 to a great extent.Moreover, the microstructural and electrical properties can be influenced by strontium nonstoichiometry.The defect...