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Wyniki wyszukiwania dla: computational chemistry
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Nowe rozwiązania metodyczne i techniczne w zakresie techniki mikroekstrakcji do fazy stracjonarnej
PublikacjaSample preparation has been recognized as a critical step of the analytical process, being even considered as the bottleneck of the overall process. Enrichment of target compounds, transfer of the analytes into a solvent compatible with the analytical instrumentation, minimization of potential interferences, and efficient sample clean-up, are among the main aims of sample preparation techniques. In this regard, liquid-liquid extraction...
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Book Chapter in the Prime Archives in Chemistry: 2nd Edition (dissemination of knowledge)
PublikacjaTo cite a chapter in a book include: Jaroslaw Spychala. The CON−H….+NH2 Blue-Shifting H-Bond Stabilizing Effect on Z Secondary Amides and Cyclic System Conformational Rearrangement through an Alkylamine-Chain Migration Pathway. In: VSR Rajasekhar Pullabhotla, editor. Prime Archives in Chemistry: 2nd Edition. Hyderabad, India: Vide Leaf. 2022. https://doi.org/10.1155/2022/1707245
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Microstructural and electrical properties of Y0:07Sr0:93−xTiO3− perovskite ceramics
PublikacjaIn order to find a relationship between electrical and microstructural properties, yttrium-doped strontium titanate (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...
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Microstructural and electrical properties of Y0.07Sr0.93-xTiO3 perovskite ceramics
PublikacjaIn order to find a relationship between electrical and microstructural properties, yttrium-doped strontium titanate (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...
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Imidazolium silanethiolates relevant to the active site of cysteineproteases. A cooperative effect in a chain of NH(+)...S(-) hydrogenbonds
PublikacjaThree imidazolium silanethiolates relevant to the active site of cysteine proteases have been synthesized and investigated by X-ray diffraction, IR spectroscopy and computational methods. As indicated by crystallographic and FT-IR data in the solid state, the transfer of proton from thiol to imidazole takes place and a thiolato-imidazolium ion pair is formed. The FT-IR spectra of crystalline imidazolium silanethiolates exhibit...
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Conditions controlling atmospheric pollutant deposition via snowpack
PublikacjaSolid precipitation represents a potentially important addition to other measures of deposition. However, an accurate estimate of snowfall amount and pollutant loading is not a trivial matter. There are obvious distinctions between regular precipitation collection and snowpack sampling that represent the cumulative chemistry of bulk deposition. The main goal is to show the most important processes and factors that may influence...
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Analytical procedures for short chain chlorinated paraffins determination - How to make them greener?
PublikacjaThe aim of the following paper was to gather current scientific information about the analytical protocols dedicated to measuring the content level of short-chain chlorinated paraffins (SCCPs) in various types of environmental samples. Moreover, the data about the basic validation parameters of applied procedures for SCCPs determination are listed. The main issue which is highlighted in the paper is the possibility of the application...
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Cross-linked epoxy-isocyanate blends containing Epidian-6 modified by glycols
PublikacjaPolymeric films of cross-linked structure may be formed using epoxy-isocyanate blends composed of Epidian-5 epoxy resin, 4,4’-diphenylmethanediisocyanate (MDI), Z-1 polyamine hardener and Epidian-6 epoxy resin modified by glycols. The effect of the component natures and ratio, process temperature and time on the gel-fraction content, as well as film hardness, was examined. The chemistry of the film forming process was determined...
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Water chemistry of tundra lakes in the periglacial zone of the Bellsund Fiord (Svalbard) in the summer of 2013
PublikacjaClimate changes observed in the Arctic (e.g. permafrost degradation, glacier retreat) may have significant influence on sensitive polar wetlands. The main objectives of this paper are defining chemical features of water within six small arctic lakes located in Bellsund (Svalbard) in the area of continuous permafrost occurrence. The unique environmental conditions of the study area offer an opportunity to observe phenomena influencing...
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Measurement report: Spatial variations in ionic chemistry and water-stable isotopes in the snowpack on glaciers across Svalbard during the 2015–2016 snow accumulation season
PublikacjaThe Svalbard archipelago, located at the Arctic sea-ice edge between 74 and 81∘ N, is ∼60 % covered by glaciers. The region experiences rapid variations in atmospheric flow during the snow season (from late September to May) and can be affected by air advected from both lower and higher latitudes, which likely impact the chemical composition of snowfall. While long-term changes in Svalbard snow chemistry have been documented in...
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On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method
PublikacjaCrystal growth behavior of benzoic acid crystals on different surfaces was examined. The performed experiments documented the existence of very strong influence introduced by polar surfaces as glass, gelatin, and polyvinyl alcohol (PVA) on the growth of benzoic acid crystals. These surfaces impose strong orientation effect resulting in a dramatic reduction of number of faces seen with x-ray powder diffractions (XPRD). However,...
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On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method
PublikacjaCrystal growth behavior of benzoic acid crystals on different surfaces was examined. The performed experiments documented the existence of very strong influence introduced by polar surfaces as glass, gelatin, and polyvinyl alcohol (PVA) on the growth of benzoic acid crystals. These surfaces impose strong orientation effect resulting in a dramatic reduction of number of faces seen with x-ray powder diffractions (XPRD). However,...
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On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method
PublikacjaCrystal growth behavior of benzoic acid crystals on different surfaces was examined. The performed experiments documented the existence of very strong influence introduced by polar surfaces as glass, gelatin, and polyvinyl alcohol (PVA) on the growth of benzoic acid crystals. These surfaces impose strong orientation effect resulting in a dramatic reduction of number of faces seen with x-ray powder diffractions (XPRD). However,...
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Microextraction Techniques Used in the Procedures for Determining Organomercury and Organotin Compounds in Environmental Samples
PublikacjaDue to human activities, the concentrations of organometallic compounds in all parts of the environment have increased in recent decades. The toxicity and some biochemical properties of mercury and tin present in the environment depend on the concentration and chemical form of these two elements. The ever-increasing demand for determining compounds at very low concentration levels in samples with complex matrices requires...
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Tailor-Made Polysaccharides for Biomedical Applications
PublikacjaPolysaccharides (PSAs) are carbohydrate-based macromolecules widely used in the biomedical field, either in their pure form or in blends/nanocomposites with other materials. The relationship between structure, properties, and functions has inspired scientists to design multifunctional PSAs for various biomedical applications by incorporating unique molecular structures and targeted bulk properties. Multiple strategies, such as...
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Mussel‐inspired biomaterials: From chemistry to clinic
PublikacjaAfter several billions of years, nature still makes decisions on its own to identify, develop, and direct the most effective material for phenomena/challenges faced. Likewise, and inspired by the nature, we learned how to take steps in developing new technologies and materials innovations. Wet and strong adhesion by Mytilidae mussels (among which Mytilus edulis—blue mussel and Mytilus californianus—California mussel are the most...
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Introduction to MIP synthesis, characteristics and analytical application
PublikacjaOne of the trends in analytical chemistry is associated with designing and developing new types of sample preparation techniques, which might significantly increase the efficiency and selectivity of the analytes isolation or/and preconcentration process. One of the most widely employed solutions are selective sorption materials, defined as molecularly imprinted polymers (MIPs), as well as the sorbents with the molecular fingerprint....
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Solid phase microextraction: state of the art, opportunities and applications
PublikacjaSolid phase microextraction is one of the most popular green techniques used for sample preparations in analytical chemistry. It is a simple, rapid, sensitive, and solvent-free technique. Since SPME was first introduced in the early 1990s, there has been an intensification of research in order to elaborate new methodical solutions in many research facilities around the world, which could increase the use of this technique. More...
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On coertia and inertia in aspects of Natanson’s nonlinear extended thermodynamics
PublikacjaIn this article, the previously underrepresented contributions of Natanson to the field of thermodynamics have been presented. In order to identify a source of irreversibility at Nature, Natanson introduced the concept of Coertia, which is similar to inertia. Natanson’s Coertia is a fundamental property of space that is responsible for every irreversible phenomena in matter, as well as in the electromagnetic and gravitational fields....
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Donor-substituted SrTi1+xO3−δ anodes for SOFC
PublikacjaNonstoichiometric Nb-substituted SrTiO3 compounds were investigated in order to discuss the influence of nonstoichiometry at the sample properties in the light of recent results reported in the literature. Structural and electrical properties of samples were characterized. Investigated compounds were also applied as anodes for Solid Oxide Fuel Cells and their reactivity with YSZ electrolyte was examined. The defect chemistry explaining...
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Mobile Systems (Portable, Handheld, Transportable) for Monitoring Air Pollution
PublikacjaThe monitoring and analysis of atmospheric air pollutants is a rapidly developing branch of analytical chemistry. The in situ analysis of atmospheric air quality using mobile instrumentation is becoming routine. The article provides information on devices used in various kinds of mobile laboratories. It reviews the portable gas chromatographs and handheld devices used for detecting and determining specific harmful substances in...
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Recent Applications of 1D GC-MS and 2D GC-MS in Foodomics Studies
PublikacjaGas chromatography coupled with mass spectrometry and food chemistry have been tightly linked since the 1960s. This setup is also an integral part of the omics studies when it comes to low mass metabolites. Therefore, the marriage of GC-MS and foodomics is obvious. Two-dimensional gas chromatography coupled with mass spectrometry fits perfectly within the latest trends in foodomics, since it is tailored for holistic food analysis....
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Sample Preparation in Foodomics: Miniaturized Solid-Phase Extraction
PublikacjaAnalytical chemists face a challenge to bring comprehensive information on a given food and biological sample by using the best available analytical techniques and meet the requirements of sustainable development and green chemistry at the same time. A key objective of this chapter is to review selected literature data on the utilization of solid-phase extraction techniques with special attention to their miniaturized modes in...
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Deep eutectic solvents with solid supports used in microextraction processes applied for endocrine-disrupting chemicals
PublikacjaThe determination of endocrine-disrupting chemicals (EDCs) has become one of the biggest challenges in Analytical Chemistry. Due to the low concentration of these compounds in different kinds of samples, it becomes necessary to employ efficient sample preparation methods and sensitive measurement techniques to achieve low limits of detection. This issue becomes even more struggling when the principles of the Green Analytical Chemistry...
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Molecularly imprinted polymers applied in capillary electrochromatography and electrophoresis techniques
PublikacjaMolecularly imprinted polymers (MIPs) are synthetic materials with predetermined selectivity for a particular analyte or group of structure-linked chemicals which make them an ideal separation component. The process of developing and applying new types of MIPs in the field of environmental analytical chemistry has been broadly discussedi n many scientific studies in recent years. The use of new types of MIP sorbents as unique sorption...
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Ni/cerium Molybdenum Oxide Hydrate Microflakes Composite Coatings Electrodeposited from Choline Chloride: Ethylene Glycol Deep Eutectic Solvent
PublikacjaCerium molybdenum oxide hydrate microflakes are codeposited with nickel from a deep eutectic solvent-based bath. During seven days of exposure in 0.05 M NaCl solution, the corrosion resistance of composite coating (Ni/CeMoOxide) is slightly reduced, due to the existence of some microcracks caused by large microflakes. Multielemental analysis of the solution, in which coatings are exposed and the qualitative changes in the surface...
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Recent advances on SOA formation in indoor air, fate and strategies for SOA characterization in indoor air - A review
PublikacjaRecent studies proves that indoor air chemistry differs in many aspects from atmospheric one. People send up to 90 % of their life indoors being exposed to pollutants present in gas, particle and solid phase. Particle phase indoor is composed of particles emitted from various sources, among which there is an indoor source – secondary chemical reactions leading to formation of secondary organic aerosol (SOA). Lately, researchers'...
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Clickable polysaccharides for biomedical applications: A comprehensive review
PublikacjaRecent advances in materials science and engineering highlight the importance of designing sophisticated biomaterials with well-defined architectures and tunable properties for emerging biomedical applications. Click chemistry, a powerful method allowing specific and controllable bioorthogonal reactions, has revolutionized our ability to make complex molecular structures with a high level of specificity, selectivity, and yield...
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Characteristics, Chemical Modification Processes as well as the Application of Silica and its Modified Forms
PublikacjaThe variety of chemical modifications of the surface of silica and its modified forms cause thesematerials to find a consistently wider scope of application. In the publication, the characteristicsof silica, silica gel, aerogel and xerogel are presented. The obtainment, application and propertiesof these materials are discussed. Methods of chemical modifications of surface structures withthe use of different chemical compounds...
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New clicked full agonists of the estrogen receptor β
PublikacjaA click chemistry approach was used to synthesize a series of 1,4-diaryl-substituted 1,2,3-triazoles designed to behave as estrogen receptor (ER) ligands. We studied their affinities for both receptors α and β, their agonist activities in a cell-based luciferase reporter assay and their effect on the proliferation of the hormone-dependent MCF-7 cell line. We found two compounds (3a and 3c) that behave as selective full agonists...
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Komitet Chemii Analitycznej PAN i jego działalność : Historia i dzień dzisiejszy
PublikacjaIn the contemporary society analytical chemistry as a scientific discipline and its practical application, termed often ;analysis'', has many important aims, and its role still increases. The Committee, formed in 1955 as a Commission, during several decades has coordinated and supported the activity of Polish analytical chemists on the national and international fields. Its present role includes organization of conferences and...
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SYNTHETIZED MEMBRANES FOR ULTRASOUND-ASSISTED SOLVENT EXTRACTION OF POROUS MEMBRANE PACKED SOLID SAMPLES.
PublikacjaMembranes are becoming more and more popular in analytical chemistry, which is why they are used, among others, in extraction processes. Therefore, this work focuses on the process of synthesis PVDF membranes and its optimization. The obtained membranes were used as bags for the phthalate extraction in disposable diapers for babies. Extraction was accomplished by method ultrasound-assisted solvent extraction of porous PVDF membrane...
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Frequency bands selection of the Portevin-LeChatelier
PublikacjaEfekt Portevina-LeChateliera ujawnia się w postaci skokowych zmian naprężenia w trakcie procesu odkształcenia próbek pewnych stopów. Zjawisko PLC występuje w kilku odmianach charakteryzujących się istotnymi różnicami zarówno w przestrzennym rozkładzie pasm odkształcenia jak też przebiegu krzywej naprężeniowej. Przebiegi odpowiadające różnym odmianom serration charakteryzują się odmiennymi właściwościami rozkładu energetycznego...
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Quadratic Cohen representations in spectral analysis of serration process in Al-Mg alloys
PublikacjaIstotny z mechanicznego punktu widzenia efekt Portevina Le-Chateliera charakteryzuje się skomplikowanym profilem widmowym. Jako typowy przykład procesu niestacjonarnego, wymaga specjalnego podejścia umożliwiającego analizę zmian rozkładu energii fluktuacji naprężenia w funkcji odkształcenia. Jako narzędzie umożliwiające realizację powyższego założenia autorzy proponują zastosowanie rodziny przekształceń kwadratowych znanych jako...
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CAVER 3.0: A Tool for the Analysis of Transport Pathways in Dynamic Protein Structures
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Evaluation of drawability of tailor-welded blanks made of titanium alloys Grade 2 || Grade 5
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Parallelization Method for a Continuous Property
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Graph Approach to the Computation of the Homology of Continuous Maps
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Computation of cubical homology, cohomology, and (co)homological operations via chain contraction
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Finite Resolution Dynamics
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Frequency bands selection of the Portevin–LeChatelier effect
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A high-order compact difference algorithm for half-staggered grids for laminar and turbulent incompressible flows
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On the decomposition of stochastic cellular automata
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Weighted Ensemble with one-class Classification and Over-sampling and Instance selection (WECOI): An approach for learning from imbalanced data streams
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Generating optimal paths in dynamic environments using RiverFormation Dynamics algorithm
PublikacjaThe paper presents a comparison of four optimisation algorithms implemented for the purpose of finding the shortest path in static and dynamic environments with obstacles. Two classical graph algorithms –the Dijkstra complete algorithm and A* heuristic algorithm – were compared with metaheuristic River Formation Dynamics swarm algorithm and its newly introduced modified version. Moreover, another swarm algorithm has been compared...
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GPU-Accelerated LOBPCG Method with Inexact Null-Space Filtering for Solving Generalized Eigenvalue Problems in Computational Electromagnetics Analysis with Higher-Order FEM
PublikacjaThis paper presents a GPU-accelerated implementation of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) method with an inexact nullspace filtering approach to find eigenvalues in electromagnetics analysis with higherorder FEM. The performance of the proposed approach is verified using the Kepler (Tesla K40c) graphics accelerator, and is compared to the performance of the implementation based on functions from...
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Quadratic Cohen representations in spectral analysis of serration process in Al–Mg alloys
PublikacjaImportant from mechanical point of view the Portevin–Le Chatelier serration phenomenon is being characterized by a complicated spectral profile. As a typical example of nonstationary processes it demands a special treatment allowing to follow the evolution of energy of stress fluctuations as a function of strain. The authors suggest the utilization of a compact system of quadratic transformations, known as Cohen class, as a technique...
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Structure and properties of liquid Al–Cu alloys: Empirical potentials compared
PublikacjaWe report on the structure and mass transport properties of liquid Al–Cu alloys predicted by two recently-developed empirical many-body potentials: MEAM (Jelinek et al., 2012) and EAM-ADP (Apostol and Mishin, 2011), and by the well-known Gupta potential. Total and partial pair correlation functions, angular distribution functions, densities, coordination numbers and self-diffusion coefficients are compared with published experimental...
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Efficient knowledge-based optimization of expensive computational models using adaptive response correction
PublikacjaComputer simulation has become an indispensable tool in engineering design as they allow an accurate evaluation of the system performance. This is critical in order to carry out the design process in a reliable manner without costly prototyping and physical measurements. However, high-fidelity computer simulations are computationally expensive. This turns to be a fundamental bottleneck when it comes to design automation using numerical...
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A Multi-Fidelity Surrogate-Model-Assisted Evolutionary Algorithm for Computationally Expensive Optimization Problems
PublikacjaIntegrating data-driven surrogate models and simulation models of different accuracies (or fideli-ties) in a single algorithm to address computationally expensive global optimization problems has recently attracted considerable attention. However, handling discrepancies between simulation models with multiple fidelities in global optimization is a major challenge. To address it, the two major contributions of this paper include:...