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Wyniki wyszukiwania dla: IMPLICIT SOLVENT
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Effective assessment of biopolymer-based multifunctional sorbents for the remediation of environmentally hazardous contaminants from aqueous solutions
PublikacjaPersistent contaminants in wastewater effluent pose a significant threat to aquatic life and are one of the most significant environmental concerns of our time. Although there are a variety of traditional methods available in wastewater treatment, including adsorption, coagulation, flocculation, ion exchange, membrane filtration, co-precipitation and solvent extraction, none of these have been found to be significantly cost-effective...
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Detection of impulsive disturbances in archive audio signals
PublikacjaIn this paper the problem of detection of impulsive disturbances in archive audio signals is considered. It is shown that semi-causal/noncausal solutions based on joint evaluation of signal prediction errors and leave-one-out signal interpolation errors, allow one to noticeably improve detection results compared to the prediction-only based solutions. The proposed approaches are evaluated on a set of clean audio signals contaminated...
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Eye-tracking Web Usability Research
PublikacjaIn this paper we present the results of a study that aims to evaluate the usability of three selected web services, based on eye–tracking and thinking aloud techniques. The gathered comments and observations, recapitulated and supported by particular measures, allow us to discover and describe typical user behavior pertaining to given tasks to solve.
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The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Soft skills among academics: Five theoretically informed lessons for current times
PublikacjaRESEARCH OBJECTIVE: The aim of this article is to provide a comprehensive examination of the role of soft skills among academics in the context of the evolving higher-education landscape. THE RESEARCH PROBLEM AND METHODS: We use a scoping review of existing literature to discuss the importance of soft skills in academia. Through critical analysis and synthesis, we identify patterns and gaps in current knowledge and develop five...
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The enantiomeric determination of chloro-precursors of methamphetamine
PublikacjaImpurity profiling and classification of seized methamphetamine may supply valuable information with respect to the conditions and the chemicals used in the illicit methamphetamine manufacture and may provide information on the original source of the sample. Determination of the stereochemical makeup of forensic samples is important as well for the same reasons. Laboratories in many places are engaged in clandestine manufacture...
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Periodic expansion in determining minimal sets of Lefschetz periods for Morse–Smale diffeomorphisms
PublikacjaWe apply the representation of Lefschetz numbers of iterates in the form of periodic expansion to determine the minimal sets of Lefschetz periods of Morse–Smale diffeomorphisms. Applying this approach we present an algorithmic method of finding the family of minimal sets of Lefschetz periods for Ng, a non-orientable compact surfaces without boundary of genus g. We also partially confirm the conjecture of Llibre and Sirvent (J Diff...
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Towards semantic-rich word embeddings
PublikacjaIn recent years, word embeddings have been shown to improve the performance in NLP tasks such as syntactic parsing or sentiment analysis. While useful, they are problematic in representing ambiguous words with multiple meanings, since they keep a single representation for each word in the vocabulary. Constructing separate embeddings for meanings of ambiguous words could be useful for solving the Word Sense Disambiguation (WSD)...
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Modelling of the Movement of Designed Vehicles on Parking Space for Designing Parking
PublikacjaNowadays, in all cities there is an acute problem of lack of parking spaces. The vehicles are becoming more and more not only in megacities, but also in small cities of the country, and there are no more parking places - the pace of solving the problem is several times slower than the speed of transport growth among the citizens. The article is dedicated to determination of the optimum sizes parking place for designing vehicles...
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Vibrational excitation of acetylene by positron impact
PublikacjaVibrationally inelastic quantum calculations are carried out at low collision energies for the scattering of a beam of positrons off acetylene gaseous molecules. The normal mode analysis is assumed to be valid and the relative fluxes into the C–C and C–H symmetric vibrational modes are computed within a Body-Fixed (BF) formulation of the dynamics by solving the relevant vibrational Coupled Channels (VCC) equations. The clear dominance...
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Elastoplastic nonlinear FEM analysis of FGM shells of Cosserat type
PublikacjaThe paper is a continuation of [1] where the formulation of the elastic constitutive law for functionally graded materials (FGM) on the grounds of nonlinear 6-parameter shell theory with the 6th parameter (the drilling degree of freedom) was presented. Here the formulation is extended to the elasto-plastic range. The material law is based on Cosserat plasticity and employs the well-known Tamura-Tomota-Ozawa (TTO) [2] mixture...
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Augmenting digital documents with negotiation capability
PublikacjaActive digital documents are not only capable of performing various operations using their internal functionality and external services, accessible in the environment in which they operate, but can also migrate on their own over a network of mobile devices that provide dynamically changing execution contexts. They may imply conflicts between preferences of the active document and the device the former wishes to execute on. In the...
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Acoustics-related aspects of historic interior modernization projects
PublikacjaThe paper presents three historic interiors in which modernization projects have been carried out having an important impact on their acoustic qualities. Two of the described case studies are positive examples of solving the problem of a natural contradictions between modern technical standards and strict discipline imposed by the heritage conservation system. On the other hand, the effect of neglecting the acoustic needs when...
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Environmentally friendly polymer-rubber composites obtained from waste tyres: A review
PublikacjaThe paper is transdisciplinary. The complex overview on changes in policy and approach to waste tyres that leads to both solving environmental problem of post consumer tyres and creating environmentally friendlier novel materials are presented. It is shown that in the world, the amount of polymer wastes increases every year. Most of them are in the form of post-consumer tyres. Recycling and recovery of such tyres is a serious environmental...
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Smart Innovation Engineering System - A Tool for Facilitating Product Innovation Process
PublikacjaFor the survival and prosperity of the manufacturing unit, entrepreneurs need to find out new ideas that can be implemented in the products leading to innovation. The current study employs a systematic approach for product innovation. In this approach past experiences based on innovation decisions are stored and recalled during the innovation problem solving process. Implementing this system in the process of product innovation...
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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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Integration in Multichannel Emotion Recognition
PublikacjaThe paper concerns integration of results provided by automatic emotion recognition algorithms. It presents both the challenges and the approaches to solve them. Paper shows experimental results of integration. The paper might be of interest to researchers and practitioners who deal with automatic emotion recognition and use more than one solution or multichannel observation.
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A Note on a Problem Posed by D. E. Knuth on a Satisfiability Recurrence
PublikacjaWe resolve a conjecture proposed by D.E. Knuth concerning a recurrence arising in the satisfiability problem. Knuth's recurrence resembles recurrences arising in the analysis of tries, in particular PATRICIA tries, and asymmetric leader election. We solve Knuth's recurrence exactly and asymptotically, using analytic techniques such as the Mellin transform and analytic depoissonization.
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A higher order transversely deformable shell-type spectral finite element for dynamic analysis of isotropic structures
PublikacjaThis paper deals with certain aspects related to the dynamic behaviour of isotropic shell-like structures analysed by the use of a higher order transversely deformable shell-type spectral finite element newly formulated and the approach known as the Time-domain Spectral Finite Element Method (TD-SFEM). Although recently this spectral approach is reported in the literature as a very powerful numerical tool used to solve various...
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On the preestimation technique and its application to identification of nonstationary systems
PublikacjaThe problem of noncausal identification of a nonstationary stochastic FIR (finite impulse response) sys- tem is reformulated, and solved, as a problem of smoothing of preestimated parameter trajectories. Three approaches to preestimation are critically analyzed and compared. It is shown that optimization of the smoothing operation can be performed adaptively using the parallel estimation technique. The new approach is computationally...
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Dynamic fracture of brittle shells in a space-time adaptive isogeometric phase field framework
PublikacjaPhase field models for fracture prediction gained popularity as the formulation does not require the specification of ad-hoc criteria and no discontinuities are inserted in the body. This work focuses on dynamic crack evolution of brittle shell structures considering large deformations. The energy contributions from in-plane and out-of-plane deformations are separately split into tensile and compressive components and the resulting...
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Some Optimization Methods for Simulations in Volunteer and Grid Systems
PublikacjaIn this chapter, some optimization methods have been presented for improving performance of simulations in the volunteer and grid computing system called Comcute. Some issues related to the cloud computing can be solved by presented approaches as well as the Comcute platform can be used to simulate execution of expensive and energy consuming long-term tasks in the cloud environment. In particular, evolutionary algorithms as well...
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Doppler effect in the CW FM sonar
PublikacjaWhen sonars are used for military purposes they have to ensure unobtrusive operation, a feature that can be potentially secured by 'silent sonar' or continuous wave frequency modulation sonars (CW FM sonars). The article presents how these sonars operate and identifies the relations between their parameters. The Doppler effect and its impact on the CW FM sonar are studied to identify how it affects the sonar's parameters. The results...
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Reduction of Computational Complexity in Simulations of the Flow Process in Transmission Pipelines
PublikacjaThe paper addresses the problem of computational efficiency of the pipe-flow model used in leak detection and identification systems. Analysis of the model brings attention to its specific structure, where all matrices are sparse. With certain rearrangements, the model can be reduced to a set of equations with tridiagonal matrices. Such equations can be solved using the Thomas algorithm. This method provides almost the same values...
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Optimizing the parameters of a small standalone hybrid power system
PublikacjaA hybrid power plant consists of renewable energy resources, an energy storage, a discharge load and an emergency power supply. Power plant parameters are tailored to meet the requirements of continuity of supply, cost minimization, return on investment period and system capacity utilization. The papaer presents the methodology for selecting power plant parameters with a larger number of decision criteria. The task is solved...
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Retention behaviour of some high-intensity sweeteners on different SPE sorbents
PublikacjaThe objective of this paper is to provide information about application of solid phase extraction (SPE) for isolation of nine high-intensity sweeteners (acesulfame-K, alitame, aspartame, cyclamate, dulcin, neotame, saccharin, sucralose and neohesperidin dihydrochalcone) from aqueous solutions. The influence of several types of LC-MS compatible buffers (different pH values and compositions) on their recovery has been studied and...
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Green capsule phase microextraction employing hydrophobic monolithic sol-gel octadecyl siloxane platforms for the monitoring of organophosphorus pesticides in environmental water samples
PublikacjaIn this study, a novel, facile and green capsule phase microextraction (CPME) method is presented for the extraction and preconcentration of organophosphorus pesticides (i.e., chlorpyrifos, disulfoton, ethoprophos, fenchlorphos, prothiofos, and parathion-methyl) from environmental water samples. Monolithic sol-gel octadecyl siloxane (sol-gel C18) sorbent encapsulated within porous polypropylene capsules was synthesized, characterized,...
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CaO-based high temperature CO2 sorbents – Literature review
PublikacjaThe use of CaO-based adsorbents has a high potential to capture CO2 from various systems due to its high reactivity with CO2, high capacity, and low cost of naturally derived CaO. The application of CaO-based sorbents to remove carbon dioxide is based on a reversible reaction between CaO and CO2. However, multiple carbonation/calcination cycles lead to a rapid reduction in the sorption capacity of natural CaO, and therefore efforts...
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Integrating Experience-Based Knowledge Representation and Machine Learning for Efficient Virtual Engineering Object Performance
PublikacjaMachine learning and Artificial Intelligence have grown significant attention from industry and academia during the past decade. The key reason behind interest is such technologies capabilities to revolutionize human life since they seamlessly integrate classical networks, networked objects and people to create more efficient environments. In this paper, the Knowledge Representation technique of Set of Experience...
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Optimization of Stabilizing Systems in Protection of Cultural Heritage: The Case of the Historical Retaining Wall in the Wisłoujście Fortress
PublikacjaThe aim of the paper is to propose new quantitative criteria for selecting the optimal method of securing and repairing a historical object, which take into account Structural, Conservation and Architectural aspects (the S–C–A method). Construction works on cultural heritage sites tend to be challenging and require an interdisciplinary approach. Therefore, they are strictly related to the philosophy of sustainable development which...
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Design Equation for Stirring Fluid by a Stream Pump in a Circulating Tank
PublikacjaA circulating tank is a very useful theoretical scheme for many fluid-flow objects in several branches of engineering. The motion of the fluid in such objects can be induced in different ways. A stream pump provides an especially interesting possibility; however, the quantitative description of such devices shows some shortcomings. Such a device is analogous to a jet pump, thus has similar advantages (simplicity of construction,...
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Cognition and Decisional Experience to Support Safety Management in Workplaces
PublikacjaHazards are present in all workplaces and can result in serious injuries, short and long-term illnesses, or death. In this context, management of safety is essential to ensure the occupational health of workers. Aiming to assist the safety management process, especially in industrial environments, a Cognitive Vision Platform for Hazard Control (CVP-HC) is proposed. This platform is a Cyber Physical system, capable of identifying...
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A note on the Morse homology for a class of functionals in Banach spaces involving the 2p-area functional
PublikacjaIn this paper we show how to construct Morse homology for an explicit class of functionals involving the 2p-area functional. The natural domain of definition of such functionals is the Banach space W_0^{1,2p}(\Omega), where p > n/2 and \Omega \subet R^n is a bounded domain with sufficiently smooth boundary. As W_0^{1,2p}(\Omega) is not isomorphic to its dual space,critical points of such functionals cannot be non-degenerate...
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Oriented Gaussian beams for high-accuracy computation with accuracy control of X-ray propagation through a multi-lens system
PublikacjaA highly accurate method for calculating X-ray propagation is developed. Within this approach, the propagating wave is represented as a superposition of oriented Gaussian beams. The direction of wave propagation in each Gaussian beam agrees with the local direction of propagation of the X-ray wavefront. When calculating the propagation of X-ray waves through lenses, the thin lens approximation is applied. In this approximation,...
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A Review: Applications of the Spectral Finite Element Method
PublikacjaThe Spectral Finite Element Technique (SFEM) has Several Applications in the Sciences, Engineering, and Mathematics, which will be Covered in this Review Article. The Spectral Finite Element Method (SFEM) is a Variant of the Traditional Finite Element Method FEM that Makes use of Higher Order Basis Functions (FEM). One of the most Fundamental Numerical Techniques Employed in the Numerical Simulation is the SFEM, which Outperforms...
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Application of Multivariate Analysis Methods in Welding Engineering
PublikacjaPhenomena and processes taking place during welding are usually very complex and, for this reason, should be described using multivariate methods. The article discusses the methodological basis and selected application areas as regards the solving of welding problems using statistical multivariate methods. In addition, the article presents exemplary applications of the design of experiment, multiple regression analysis, cluster...
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High-accuracy computation of hard X-ray focusing and imaging for refractive optics
PublikacjaA mathematical apparatus for solving problems of X-ray wave propagation through complex optical systems, when the lens thickness can change with jumps, is developed and presented. The developed method is based on the use of the superposition of oriented Gaussian beams, which satisfy the Helmholtz equation with high accuracy. The wave propagation in air and through kinoform and ordinary lenses is considered. Focusing and imaging...
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Polyarmonic model of synchronous generator for analysis of autonomous power generation systems
PublikacjaAbstract: This paper presents the polyharmonic modelling of synchronous generator (SG) in machine variables. The simple geometry and windings physical layout has been used for inductance calculations of a salient-pole SG. The main advantage of this model is the ease of describing an autonomous power generation system (APGS) in terms of its topology and thus providing effective analysis at the static and dynamic states, both for...
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Electronic structure and time-dependent description of rotational predissociation of LiH
PublikacjaThe adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied...
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Asynchronous Method of Simultaneous Object Position and Orientation Estimation with Two Transmitters
PublikacjaThis paper proposes an object location method for all types of applications, including the Internet of Things. The proposed method enables estimations of the position and orientation of an object on a plane or in space, especially during motion, by means of location signals transmitted simultaneously from two transmitters placed on the object at a known distance from each other. A mathematical analysis of the proposed method and...
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Progress in development of molecularly imprinted polymers as sorbents for sample preparation
PublikacjaSample preparation has been one of the most often investigated steps in analytical procedures.These investigations are focused on problems such as isolation of analytes from the sample matrix, matrix implification, analyte enrichment to the level above the detection limit of the instrumentation used, and the removal of interfering species to improve the final determination. Techniques based on solid (adsorption) and pseudo liquid...
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Comparison of the Efficiency of Hetero- and Homogeneous Catalysts in Cellulose Liquefaction
PublikacjaBiomass liquefaction is a well-known and extensively described process. Hydrothermal processes are well understood and can be used in the fuel industry. The use of organic solvents can result in full-fledged products for use in the synthesis of polyurethanes. The plastics industry, including polyurethanes, is targeting new, more environmentally friendly solutions. One of these is the replacement of petrochemical polyols with compounds...
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Transport properties of aqueous ionic liquid microemulsions: influence of the anion type and presence of the cosurfactant
PublikacjaTransport properties, viz. specific conductivity, dynamic viscosity and apparent diffusion coefficients, were measured as a function of water content in aqueous ionic liquid microemulsions containing 1-butyl-3- methylimidazolium hexafluorophosphate, [BMIM][PF6] and bis(trifluoromethanesulphonyl)imide, [BMIM][Tf2N], stabilized by the nonionic surfactant TX-100, or its mixture with a cosurfactant, i.e. butanol. The investigation covered...
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Organic semiconductor rubrene thin films deposited by pulsed laser evaporation of solidified solutions
PublikacjaOrganic semiconductor rubrene (C42H28) belongs to most preferred spintronic materials because of the high charge carrier mobility up to 40 cm2(V·s)-1. However, the fabrication of a defect-free, polycrystalline rubrene for spintronic applications represents a difficult task. We report preparation and properties of rubrene thin films deposited by pulsed laser evaporation of solidified solutions. Samples of rubrene dissolved in aromatic...
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Electrochemistry from first-principles in the grand canonical ensemble
PublikacjaProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE
PublikacjaThe current surge in bacterial multi-drug resistance (MDR) is one of the largest challenges to public health, threatening to render ineffective many therapies we rely on for treatment of serious infections. Understanding different factors that contribute to MDR is hence crucial from the global “one health” perspective. In this contribution, we focus on the prototypical broad-selectivity proton-coupled antiporter EmrE, one of the...
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A rapid and sensitive method for the quantitative analysis of ibuprofen and its metabolites in equine urine samples by gas chromatography-tandem mass spectrometry
PublikacjaIbuprofen is widely used in human and veterinary medicine for the treatment of chronic pain as well as rheumatic and musculoskeletal disorders. However, t he anal- gesic and anti-inflammatory properties of Ibuprofen have contributed to frequent drug abuse in equestr ian s ports. A sensitive and rapid gas chromatography with tandem mass spectrometry based method with a simple liquid-liquid extraction and deriva- tization requiring...
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Influence of temperature and anion type on thermophysical properties of aqueous solutions of morpholine based amino acid ionic liquids
PublikacjaDensities and sound velocities of aqueous solutions of N-butyl-N-methylmorpholine based amino acid ionic liquids (AAILs), including N-acetyl-L-alanine, N-acetyl-Lvalinate, N-acetyl-L-leucinate, and N-acetyl-L-izoleucinate anions were measured at a temperature from 293.15 to 313.15 K at 5 K intervals and atmospheric pressure. These data were used to calculate the apparent molar volumes and the apparent molar compressibilities in...
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Impact of Tetrazolium Ionic Liquid Thermal Decomposition in Solvothermal Reaction on the Remarkable Photocatalytic Properties of TiO2 Particles
PublikacjaIonic liquids (ILs) could serve as a structuring agent, a solvent, or a source of dopant during solvothermal synthesis of semiconductors particles. To understand the role of IL during formation of TiO2 particles, it is necessary to study the stability of this IL in solvothermal synthesis conditions, as well as studying the surface properties of formed TiO2 particles. In view of this, the effect of the 2,3,5-triphenyltetrazolium...
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Up-to-date strategies and future trends towards the extraction and purification of Capsaicin: A comprehensive review
PublikacjaBackground According to the current need of manufacturing healthier products, food companies are seeking specific biomolecules that may offer additional added value (i.e., biological activities) to the new food formulations. Capsaicin, as the pungent ingredient of chili peppers, has become so far one of the target biomolecules explored since the 1950s. There is evidence demonstrating that capsaicin exhibits important biological...