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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublikacjaAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...
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Macromodeling techniques for accelerated finite element analysis
PublikacjaThis paper deals with the Model Order Reduction applied locally in the Finite Element Method (FEM) analysis. Due to the reduction process, blocks of FEM system matrices associated with selected subregions of the computational domain are projected onto the subspaces spanned by the vectors of suited orthogonal projection basis. In effect, large and sparse FEM matrices are replaced with small and dense ones, called macromodels. This...
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Headspace Solvent Microextraction
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Towards Facts Extraction From Texts in Polish Language
PublikacjaThe Polish language differs from English in many ways. It has more complicated conjugation and declination. Because of that automatic facts extraction from texts is difficult. In this paper we present basic differences between those languages. The paper presents an algorithm for extraction of facts from articles from Polish Wikipedia. The algorithm is based on 7 proposed facts schemes that are searched for in the analyzed text....
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Soxhlet Extraction and New Developments Such as Soxtec in: Comprehansive Sampling and Sample Preparation
PublikacjaSoxhlet extraction is one of the most popular techniques for extraction of analytes from solid materials. Since its discovery in 1879, the standard Soxhlet technique has been routinely applied in almost every analytical laboratory. Up to this day, Soxhlet extraction technique remains a standard technique to which the performance of modern extraction techniques is compared.Over the years, an intensive research on different modifications...
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Accelerated multi-objective design of miniaturized microwave components by means of nested kriging surrogates
PublikacjaDesign of microwave components is an inherently multiobjective task. Often, the objectives are at least partially conflicting and the designer has to work out a suitable compromise. In practice, generating the best possible trade‐off designs requires multiobjective optimization, which is a computationally demanding task. If the structure of interest is evaluated through full‐wave electromagnetic (EM) analysis, the employment of...
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Accelerated design optimization of miniaturized microwave passives by design reusing and Kriging interpolation surrogates
PublikacjaElectromagnetic (EM) analysis has become ubiquitous in the design of microwave components and systems. One of the reasons is the increasing topological complexity of the circuits. Their reliable evaluation—at least at the design closure stage—can no longer be carried out using analytical or equivalent network representations. This is especially pertinent to miniaturized structures, where considerable EM cross-coupling effects occurring...
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Ionic Liquids and Deep Eutectic Mixtures: Sustainable Solvents for Extraction Processes
PublikacjaIn recent years, ionic liquids and deep eutectic mixtures have demonstrated great potential in extraction processes relevant to several scientific and technological activities. This review focuses on the applicability of these sustainable solvents in a variety of extraction techniques, including but not limited to liquid- and solid-phase (micro) extraction, microwave-assisted extraction, ultrasound-assisted extraction and pressurized...
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Removal of organic compounds from water by solvent sublation. Criteria for solvent selection.
PublikacjaProces flotoekstrakcji zastosowano do usuwania z wody następujących związków organicznych: tetrachlorku węgla, chloroformu, 1,3,5-trimetylobenzenu (mezytylenu), fenolu i 2,4,5-trichlorofenolu. Jako odbierające fazy organiczne użyto: olej mineralny, 1-dekanol, 1-oktanol, octan amylu, dodekan i tetradekan. Mechanizmem decydującym o usuwaniu lotnych związków organicznych (VOC) było odparowanie do wnętrza pęcherzyków gazu, podczas...
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Passive sampling and/or extraction techniques in environmental analysis: a review
PublikacjaThe current state-of-the-art of passive sampling and/or extraction methods for long-term monitoring of pollutants in different environmental compartments is discussed in this review. Passive dosimeters that have been successfully used to monitor organic and inorganic contaminants in air, water, sediments, and soil are presented. The application of new approaches to the determination of pollutants at the sampling stage is discussed....
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Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures
PublikacjaDapsone is an effective antibacterial drug used to treat a variety of conditions. However, the aqueous solubility of this drug is limited, as is its permeability. This study expands the available solubility data pool for dapsone by measuring its solubility in several pure organic solvents: N-methyl-2-pyrrolidone (CAS: 872-50-4), dimethyl sulfoxide (CAS: 67-68-5), 4-formylmorpholine (CAS: 4394-85-8), tetraethylene pentamine (CAS:...
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Morphology control via dual solvent crystallization for high-mobility functionalized pentacene-blend thin film transistors
PublikacjaWe present an approach to improving the performance of solution processed organic semiconductor transistors based on a dual solvent system. We here apply this to a blend containing the π-conjugated small molecule 6,13 bis(triisopropylsilylethynyl) pentacene (TIPS-pentacene) and polystyrene, which acts as an inert binder. Using a semiconductor-binder solution of two solvents, where the main solvent is a better solvent of the small...
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Combined extraction and microextraction techniques: Recent trends and future perspectives
PublikacjaThe latest advancements in the analytical sample preparation indicate a trend of combining different extraction techniques with targeting an improvement in separation, cleanup, detection limits, enrichment factors, and dealing with complex matrices. This manuscript identifies mainly two groups of combined sample preparation techniques. The first group integrates conventional or enhanced extraction techniques with microextraction....
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Computationally-efficient design optimisation of antennas by accelerated gradient search with sensitivity and design change monitoring
PublikacjaElectromagnetic (EM) simulation tools are of primary importance in the design of contemporary antennas. The necessity of accurate performance evaluation of complex structures is a reason why the final tuning of antenna dimensions, aimed at improvement of electrical and field characteristics, needs to be based on EM analysis. Design automation is highly desirable and can be achieved by coupling EM solvers with numerical optimisation...
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New Polymeric Materials for Solid Phase Extraction
PublikacjaSolid phase extraction (SPE) is a popular sample preparation technique, which can be applied directly in gas–solid phase and liquid–solid phase, or indirectly to solid samples by using, e.g., thermodesorption with subsequent chromatographic analysis. Although SPE can be described as a physical extraction process involving a liquid phase and a solid phase, the increased use of packed sorbent formats seems to have led to a bias toward...
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Solventless sample preparation techniques based on solid- and vapour-phase extraction
PublikacjaThe main objective of this review is to critically evaluate recent developments in solventless sample preparation techniques. The potential of a variety of sample preparation techniques based on solid- and vapour-phase extraction techniques is evaluated. Direct thermal extraction and derivatization processes to facilitate the extraction of analytes in different areas are included. The applicability, disadvantages and advantages...
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Glass-ceramic sealants and steel interconnects: accelerated interfacial stability and reactivity tests at high temperature
PublikacjaHigh-temperature reactions between glass-ceramic sealants and Fe-Cr alloy interconnects may lead to the formation of undesirable phases, and consequently degradation of solid oxide fuel/electrolyser devices. In this work, three different glass-ceramic sealants (Na-containing, Ba-containing, Sr-containing compositions) and Fe22Cr stainless steel powders (raw and pre-oxidised) are considered in order to test their chemical reactivity...
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Accelerated ageing of organic coating systems by thermal treatment
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Hardware accelerated thin client for virtual reality applications
PublikacjaThin client applications often make minimal use of hardware available at the client side. This article focuses on the problem of creating portable thin client application for virtual reality applications, which allows use of client graphics hardware to aid rendering process. Some already available potential solutions are presented and entirely new protocol for client-server communication is presented to allow fast and reliable...
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Modern solutions in the field of microextraction using liquid as a medium of extraction
PublikacjaThe monitoring of compounds present in samples at trace/ultra-trace level usually requires a preliminary step of isolation and/or enrichment of analytes. Against, sample preparation is considered as crucial part of whole analytical procedures, in particular in samples characterized by complex matrices composition. Several new miniaturized extraction techniques is introduced and extensively applied to different type of samples....
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublikacjaHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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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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Bio‐polyols synthesized by liquefaction of cellulose: Influence of liquefaction solvent molecular weight
PublikacjaCurrently, the plastics industry including polyurethanes is based on the use of petrochemicals. For this reason, scientists are looking for new types of renewable resources for the substitution of petrochemical substances. This work aims to evaluate the effect of polyethylene glycols (PEG) with different molecular mass impact on properties of bio-based polyols synthesized via biomass liquefaction of cellulose. To date, research...
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Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublikacjaInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
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Review of Shoreline Extraction Methods from Aerial Laser Scanning
PublikacjaAutonomous technologies are increasingly used in various areas of science. The use of unmanned vehicles for hydrographic surveys in shallow coastal areas requires accurate estimation of shoreline position. This is a nontrivial task, which can be performed using a wide range of sensors and methods. The aim of the publication is to review shoreline extraction methods based solely on data from aerial laser scanning (ALS). This narrative...
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Accelerated simulation-driven design optimisation of compact couplers by means of two-level space mapping
PublikacjaIn this study, the authors discuss a robust and efficient technique for rapid design of compact couplers. The approach exploits two-level space mapping (SM) correction of an equivalent circuit model of the coupler structure under design. The first SM layer (local correction) is utilised to ensure good matching between the equivalent circuit and the electromagnetic model at the component level. Subsequent global correction allows...
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The porosity and morphology of PU foams prepared by solvent casting/salt leaching method with different solvents
PublikacjaIn this study, the polyurethane (PU) system based on poly(ethylene-butylene) adipate diol, 1,6-hexamethylene diisocyanate, 1,4-butanediol and ascorbic acid is used to prepare a foamed material. Polymer foams were created using solvent casting/salt-particle leaching (SC/PL) method. The influence of the PU concentration in different solutions [either in a DMF or in DMF with THF as a co-solvent] on the morphology and porosity of the...
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Accelerated Gradient-Based Optimization of Antenna Structures Using Multi-Fidelity Simulations and Convergence-Based Model Management Scheme
PublikacjaThe importance of numerical optimization has been steadily growing in the design of contemporary antenna structures. The primary reason is the increasing complexity of antenna topologies, [ a typically large number of adjustable parameters that have to be simultaneously tuned. Design closure is no longer possible using traditional methods, including theoretical models or supervised parameter sweeping. To ensure reliability, optimization...
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Calculations of labyrinth seals with and without diagnostic extraction in fluid-flow machines
PublikacjaLabyrinth seals are essential components of steam turbine unit constructions. Two types of labyrinth seals can be named, the first of which is the seal without diagnostic steam extraction, and the second – with extraction. The distribution of flow parameters along the packing is affected remarkably by the average seal clearance. The presence of diagnostic extraction leads to the equation system which is determinable and can be...
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Fabrication of Composite Polyurethane/Hydroxyapatite Scaffolds Using Solvent-Casting Salt Leaching Technique
PublikacjaScaffolds are porous three-dimensional structures which are used to fill bone losses and make them possible to cells to grow. Many different structural and biological properties are required from them: porosity, mechanical strength and biocompability. The present research is aimed at development of composite polyurethane/hydroxyapatite scaffolds by using the solvent-casting salt leaching method. The SEM examinations were applied...
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A Parallel Corpus-Based Approach to the Crime Event Extraction for Low-Resource Languages
PublikacjaThese days, a lot of crime-related events take place all over the world. Most of them are reported in news portals and social media. Crime-related event extraction from the published texts can allow monitoring, analysis, and comparison of police or criminal activities in different countries or regions. Existing approaches to event extraction mainly suggest processing texts in English, French, Chinese, and some other resource-rich...
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Shoreline Extraction Based on LiDAR Data Obtained Using an USV
PublikacjaThis article explores the use of Light Detection And Ranging (LiDAR) derived point clouds to extract the shoreline of the Lake Kłodno (Poland), based on their geometry properties. The data collection was performed using the Velodyne VLP‐16 laser scanner, which was mounted on the HydroDron Unmanned Surface Vehicle (USV). A modified version of the shoreline extraction method proposed by Xu et al. was employed, comprising of the following...
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In-tube extraction for the determination of the main volatile compounds in Physalis peruviana L
PublikacjaAn analytical procedure based on in-tube extraction followed by gas chromatography with mass spectrometry has been developed for the analysis of 24 main volatile components in cape gooseberry (Physalis peruviana L.) samples. According to their chemical structure, the compounds were organized into different groups: one hydrocarbon, one aldehyde, four alcohols, four esters, and 14 monoterpenes. By single-factor experiments, incubation...
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Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach
PublikacjaBackground. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive...
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Modern trends in solid phase extraction: New sorbent media
PublikacjaBased on the recently published literature, this review provides an update of the most important features and application of formats and devices employed in solid phase extraction (SPE). Special attention was paid on new trapping media proposed in SPE prior the chromatography analysis, based on the use of nanostructured materials, including carbon nanomaterials, electrospun nanofibers, dendrimes and magnetic nanoparticles, molecular...
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Towards facts extraction from text in Polish language
PublikacjaNatural Language Processing (NLP) finds many usages in different fields of endeavor. Many tools exists allowing analysis of English language. For Polish language the situation is different as the language itself is more complicated. In this paper we show differences between NLP of Polish and English language. Existing solutions are presented and TEAMS software for facts extraction is described. The paper shows also evaluation of...
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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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Ionic liquids in extraction techniques: Determination of pesticides in food and environmental samples
PublikacjaThe 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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Frequencies selection for accelerated cnls parameter identification of anticorrosion coatings
PublikacjaArtykuł przedstawia zmodyfikowaną metodę CNLS dopasowywania widma impedancyjnego dla identyfikacji parametrów obiektów technicznych. Liczba częstotliwości pomiarowych została ograniczona do liczby identyfikowanych parametrów, a ich wartości są dobierane w oparciu o różne kryteria. Jako obiekt testowy wybrano model powłoki antykorozyjnej. Wyniki symulowanej identyfikacji przeanalizowano pod kątem dokładności i zmniejszenia czasu...
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Accelerated degradation of organic coatings due to cyclic mechanical stress
PublikacjaPotrzeba okresowej renowacji wymalowań na obiektach technicznych wynika z naturalnej degradacji powłok ochronnych wskutek oddziaływania czynników obecnych w miejscu eksploatacji. W niniejszej pracy opisano synergiczny wpływ dwóch z nich - promieniowana ultrafioletowego i cyklicznych naprężeń mechanicznych - na trwałość komercyjnie stosowanego zestawu powłokowego przeznaczonego do ochrony konstrukcji mostowych.
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Cannabinoids: Challenges, opportunities and current techniques towards its extraction and purification for edibles
PublikacjaDue to the multiple health benefits associated with the consumption of cannabinoids, there is a current trend on continuing to explore their biological properties. Cannabidiol (CBD) is likely to be the most investigated endocannabinoid from the cannabis plant. Unfortunately, the purification of CBD from its natural source and psychotropic analogue (tetrahydrocannabinol, THC) is timely challenging for the research community based...
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Mangiferin: A comprehensive review on its extraction, purification and uses in food systems
PublikacjaWith the target of fabricating healthier products, food manufacturing companies look for natural-based nutraceuticals that can potentially improve the physicochemical properties of food systems while being nutritive to the consumer and providing additional health benefits (biological activities). In this regard, Mangiferin joins all these requirements as a potential nutraceutical, which is typically contained in Mangifera indica...
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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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Down-Sampling of Large LiDAR Dataset in the Context of Off-Road Objects Extraction
PublikacjaNowadays, LiDAR (Light Detection and Ranging) is used in many fields, such as transportation. Thanks to the recent technological improvements, the current generation of LiDAR mapping instruments available on the market allows to acquire up to millions of three-dimensional (3D) points per second. On the one hand, such improvements allowed the development of LiDAR-based systems with increased productivity, enabling the quick acquisition...
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Combination of homogeneous liquid–liquid extraction and vortex assisted dispersive liquid–liquid microextraction for the extraction and analysis of ochratoxin A in dried fruit samples: Central composite design optimization
PublikacjaThis paper presents a new analytical procedure based on combination of homogeneous liquid–liquid extraction (HLLE) and vortex-assisted dispersive liquid–liquid microextraction (VA-DLLME) for the accurate and reliable determination of ochratoxin A (OTA) in dried fruit samples. To enable selective extraction of the OTA, six hydrophobic deep eutectic solvents (hDESs) were prepared and tested as extraction solvents. Optimization of...
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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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STUDY ON THE EFFECTIVENESS OF THE TURBINE CONDENSER AIR EXTRACTION SYSTEM USING HYDRO EJECTORS
PublikacjaThe aim of the paper is to investigate the effectiveness of the 18K380 steam turbine condenser air extraction system using hydro ejectors. Motivation for the analysis is a need of improvement of the energy conversion ratio of the power plant. To achieve this goal it is necessary to establish efficiency of each subsystem of the energy cycle. The air extraction system is not a highly power consuming system but it has great impact...
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
PublikacjaThe radiative emission lifetime and associated S1 excited state properties of a BODIPY dye are investigated with TDDFT and EOM-CCSD calculations. The effects of a solvent are described with the polarizable continuum model using the linear response (LR) approach as well as state-specific methods. The Franck–Condon (FC), Herzberg–Teller (HT) and Duschinsky vibronic effects are evaluated for the absorption and emission spectra, and...
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Natural sweeteners: Sources, extraction and current uses in foods and food industries
PublikacjaFood producers have leaned towards alternative natural and synthetic sweeteners in food formulations to satisfy market demands. Even so, several synthetic sweeteners (e.g., aspartame, saccharin, sucralose) are becoming less popular due to health-related concerns, lower nutritional values, and controversies around their safety. Conversely, natural sweeteners confer favourable customer perceptions due to their association to a healthier...
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Deodorization of model biogas by means of novel non-ionic deep eutectic solvent
PublikacjaThe paper presents new non-ionic deep eutectic solvent (DES) composed of natural and non-toxic components i.e. guaiacol, camphor and levulinic acid in 1:1:3 molar ratio as a promising absorbent for removal of selected volatile organic compounds (VOCs) including dichloromethane, toluene, hexamethyldisiloxane and propionaldehyde from model biogas. The affi nity of DES for VOCs was determined as vapour-liquid coeffi cients and the...