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Search results for: implicit solvent
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublicationOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Cognitum Ontorion: Knowledge Representation and Reasoning System
Publication“If knowledge can create problems, it is not through ignorance that we can solve them.” (Isaac Asimov). Nevertheless, at any point of human activity, knowledge (besides practice) is a key factor in understanding and solving any given problem. Nowadays, computer systems have the ability to support their users in an efficient and reliable way. In this paper we present and describe the functionality of the Cognitum Ontorion system....
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Sensor Position Estimation Method for IoT Using Mobile Reference Node
PublicationThe paper proposes an innovative method of locating objects for the Internet of Things (IoT). The proposed method allows the position of a fixed measuring sensor (MS) to be estimated using one mobile base station with a known position moving around the MS. The mathematical analysis of the method, and three algorithms — Newton’s (NA), gradient descent (GD) and genetic (GA) — for solving the system of non-linear positional equations...
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Design thinking (DT) for the design and planning education of engineer-architects
PublicationEngineers are facing new challenges connected with globalisation, digitisation and the increased complexity of the design process. This calls for new, more interdisciplinary and user-oriented approaches to problem- solving. In this article, the authors analyse design thinking (DT) as a method to support the education of engineers specialising in architecture and urban planning. Identified in this study are the opportunities this...
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Chemical Theory of Machines, basic principles of strength with examples of calculations
PublicationThis book encompasses the essential range of information on technical aspects of mechanical design. It was written primarily for the students and staff of chemistry faculties of technical universities, yet it may also be utilized by everyone, who ether would like to try or already enjoys designing, but cannot take advantage of typical stress & machine construction handbooks. These handbooks often require familiarity with the concepts...
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CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublicationA 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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Software Modeling from the Perspective of Intuitive Information Processing
PublicationThere is psychological evidence that humans process information not only consciously but also intuitively. Intuitive information processing is present also during the activities related to software modeling. The goal of this paper is to analyze software modeling from the perspective of theories which describe intuitive (nonconscious, implicit) information processing. The paper includes presentation of relevant psychological theories,...
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Thermgravimetric analysis (TGA) data of cement pastes containing pristine and silica-coated bismuth oxide and gadolinium oxide particles
Open Research DataThermogravimetric (TGA) data of cement pastes after 2, 7 and 28 days. Samples designations: Control, BG, BG-A and BG-B are associated with the specimen names in the associated publication.
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XPS study of the lithium titanate doped by copper
Open Research DataLithium titanate doped by copper was measured by X-ray photoemission spectroscopy. For sol-gel synthesis lithium acetate dehydrate from Alfa Aesar GmbH &Co and titanium (IV) butoxide 97% from Aldrich were used as reagents. Copper (II) nitrate from Alfa Aesar was used as a source of Cu dopant. It was added in the proper weight to get an x index equal...
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On modelling and non-linear elasto-plastic analysis of thin shells with deformable junctions
PublicationThe undeformed base surface of the irregular thin shell is modelled by the union of a finite number of regular smooth surface elements joined together along spatial curvilinear surface edges. The equilibrium conditions are formulated by postulating an appropriate form of the principle of virtual work, where also deformability of shell junctions is taken into account. The PVW is then discretised by C1 finite elements and the incremental-iterative...
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Evaluation of Green Sample Preparation Techniques for Organic Compounds
PublicationNowadays, Green Analytical Chemistry (GAC) idea is of high importance, with impact on the rapid growth in the sample preparation area with special emphasis on sample preparation simplification, miniaturization and automation. Due to the fact that GAC is of high importance today, this study is focused on the evaluation of green sample preparation techniques for organic compounds. It is well known that sample preparation is considered...
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublicationIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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Problemy planowania strategii i zagospodarowania przestrzennego w zarządzaniu rozwojem obszarów metropolitalnych
PublicationCelem pracy jest rozpoznanie i usystematyzowanie problemów związanych z planowaniem kompleksowej strategii zarządzania rozwojem obszarów metropolitalnych i sporządzaniem planu zagospodarowania przestrzennego tych obszarów. Problemy planowania rozumiane są jako trudności, dylematy i wątpliwości związane z różnymi aspektami procesu planistycznego. Autor nawiązuje do cech obszarów metropolitalnych oraz typowych problemów rozwiązywanych...
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Solvation of ionic liquids based on N-alkyl-N-methylmorpholinium cations in N,N-dimethylformamide and dimethyl sulfoxide – A volumetric and acoustic study
PublicationApparent molar volumes and molar isentropic compressibilities for N-ethyl-N-methylmorpholinium and N-decyl-N-methylmorpholinium tetrafluoroborates in N,N-dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) have been determined from density and speed of sound measurements over the temperature range T = (298.15, 303.15, 308.15, 313.15, 318.15 and 328.15) K at experimental pressure p = 0.1 MPa. This data has been used to calculate...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublicationDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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A review on homogeneous and heterogeneous catalytic microalgal lipid extraction and transesterification for biofuel production
PublicationExtracting lipids from microalgal biomass presents significant potential as a cost-effective approach for clean energy generation. This can be achieved through the chemical conversion of lipids to produce fatty acid methyl esters via transesterification. The extraction mainly involves free fatty acids, phospholipids, and triglycerides, and requires less energy, making it an attractive option for satisfying the growing demand for...
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Improving carbon dioxide capture in aqueous ammonia solutions by fine SiO2 particles
PublicationAmmonia solutions are considered to be effective solvents for carbon dioxide absorption. Despite the numerous advantages of these solvents, their high volatility is a significant technical and economic problem. Therefore, in this work, silica particles were used as additives to improve CO2 absorption and inhibit NH3 desorption. SiO2 microparticles and colloidal SiO2 particles in the concentration range of 0-0.15 wt.% were used...
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Decisional DNA based framework for representing Virtual Engineering Objects
PublicationIn this paper, we propose a frame-work to represent the Virtual Engineering Objects (VEO) utilizing Set of Knowledge Experience Structure (SOEKS) and Decisional DNA. A VEO will enable the discovery of new knowledge in a manufacturing unit and the generation of new rules that drive reasoning. The proposed VEO framework will not only be knowledge based representation but it will also have its associated experience embedded within...
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Application of genetic algorithms in graph searching problem
PublicationGraph searching is a common approach to solving a problem of capturing a hostile intruder by a group of mobile agents. We assume that this task is performed in environment which we are able to model as a graph G. The question asked is how many agents are needed to capture an arbitrary fast, invisible and smart intruder. This number is called the (edge) search number of G. The strategy which must be performed by agents is called...
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Development and validation of a GC–MS/MS method for the determination of 11 amphetamines and 34 synthetic cathinones in whole blood
PublicationPurpose Psychoactive compounds that contain a phenylethylamine structure (such as amphetamine-type stimulants and synthetic cathinones) are one of the major classes of stimulants on the recreational drug market. Approximately 670 new psychoactive substances (NPS) are monitored only in Europe; however, new psychoactive compounds are being developed for illicit trade each year. In this context, the development of new analytical procedures...
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Statistics with R A Handbook for Statistical Analysis with R and R-Studio
PublicationIf you are to perform any kind of data (statistical) analysis and use tools in the data science ecosystem, you may have seen a variety of tutorials, handbooks online (I’m not mentioning traditional bibles of statistics). Unfortunately most of them is written intentionally for specific purposes and/or target group of people and does not include many aspects, data types, difficult aspects, usually hiding them trying to solve theoretical...
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Levels of 13 multi-class pesticide residues in Polish honeys determined by LC-ESI-MS/MS
PublicationLevels of 13 pesticides in 40 honey samples form Poland are reported. A rapid and sensitive method was developed for the LC-ESI-MS/MS determination of multi-class pesticide residues in honey samples. Liquid-liquid extraction (LLE) on a diatomaceous earth support (requiring the use of small amounts of organic solvent), followed by chromatographic separation on a C18 column and gradient elution were employed. The method quantifies...
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublicationDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
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Molecularly imprinted polymers applied in capillary electrochromatography and electrophoresis techniques
PublicationMolecularly 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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Evaluati on of long-term start up costs impact on short-term price based operational optimization of a CCGT using MILP
PublicationAn increasing share of the weather-dependent RES generation in the power system leads to the growing importance of flexibility of conventional power plants. They were usually designed for base load operation and it is a challenge to determine the actual long-term cycling costs, which account for an increase in maintenance and overhaul expenditures, increased forced outage rates and shortened life expectancy of the plant and components....
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Thermal boundary conditions to simulate friction layers and coatings at sliding contacts
PublicationA brief review of the thermal boundary conditions specified at sliding interfaces was performed. New thermal boundary conditions were derived aimed at solving problems of sliding with account of surface layers representing friction layers and tribological coatings. Based on the assumption of linear temperature distributions in the surface layers, the proposed conditions enable one to simplify simulations by eliminating the surface...
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New Polymeric Materials for Solid Phase Extraction
PublicationSolid 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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Improved finite element method for flow, heat and solute transport of Prandtl liquid via heated plate
PublicationIn the current study, a vertical, 3D-heated plate is used to replicate the generation of heat energy and concentration into Prandtl liquid. We discuss how Dufour and Soret theories relate to the equations for concentration and energy. In order to see how efectively particles, interact with heat and a solvent, hybrid nanoparticles are used. It does away with the phenomena of viscous dissipation and changing magnetic felds. The motivation...
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Gold nanocubic structures agglomeration when put on conductive surfaces
Open Research DataThis dataset contains Dynamic EIS results obtained for the gold electrodes with non-functionalized gold nanocubes (AuNC) deposited at its surface. The deposition was the following: 2 uL of the solvent containing CTAB as the surfactant was put on the electrode and dried, the same procedure was applied 5 times. Afterward, the electrode was immersed in...
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Gold nanocubic structures agglomeration when put on conductive surfaces
Open Research DataThis dataset contains Dynamic EIS results obtained for the gold electrodes with non-functionalized gold nanocubes (AuNC) deposited at its surface. The deposition was the following: 2 uL of the solvent containing CTAB as the surfactant was put on the electrode and dried, the same procedure was applied 5 times. Afterward, the electrode was immersed in...
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Hat problem on odd cycles
PublicationThe topic is the hat problem in which each of n players is randomly fitted with a blue or red hat. Then everybody can try to guess simultaneously his own hat color by looking at the hat colors of the other players. The team wins if at least one player guesses his hat color correctly, and no one guesses his hat color wrong; otherwise the team loses. The aim is to maximize the probability of a win. In this version every player can...
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Multibody models for gait analysis
PublicationThe aim of this study was to create multibody biomechanical models to analyze a normal gait of the human. Proposed models can be used to identify joint moments of the lower limbs during normal gait in the single and double support phases. Applying Newton-Euler formulation, following planar models were developed: 1) a mathematical 6DOF model describing a gait in the sagittal plane of the body for single support phase and double...
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Adding Interpretability to Neural Knowledge DNA
PublicationThis paper proposes a novel approach that adds the interpretability to Neural Knowledge DNA (NK-DNA) via generating a decision tree. The NK-DNA is a promising knowledge representation approach for acquiring, storing, sharing, and reusing knowledge among machines and computing systems. We introduce the decision tree-based generative method for knowledge extraction and representation to make the NK-DNA more explainable. We examine...
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Analytical procedures for the determination of surfactants in environmental samples
PublicationBecause of their specific physical and chemical properties (amphiphilicity, solubility in polar and nonpolar liquids, ability to form micelles, adsorption at phase boundaries, low toxicity) surfactants (surface-active compounds) are widely applied in industry and in the household. As their applications are on a very large scale, it has become necessary to acquire a more detailed understanding of their environmental fate.In the...
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New procedure for the control of the treatment of industrial effluents to remove volatile organosulfur compounds
PublicationWe present a new procedure for the determination of volatile organosulfur compounds in samples of industrial effluents using dispersive liquid–liquid microextraction and gas chromatography with flame photometric detection. Initially, the extraction parameters were optimized. These included: type and volume of extraction solvent, volume of disperser solvent, salting out effect, pH, time and speed of centrifugation as well as extraction...
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Composite 2D Material-Based Pervaporation Membranes for Liquid Separation: A Review
PublicationToday, chemistry and nanotechnology cover molecular separations in liquid and gas states by aiding in the design of new nano-sized materials. In this regard, the synthesis and application of two-dimensional (2D) nanomaterials are current fields of research in which structurally defined 2D materials are being used in membrane separation either in self-standing membranes or composites with polymer phases. For instance, pervaporation...
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The role of stakeholders on rejection of bankruptcy applications in the case of “poverty” of the estate: A Polish case study
PublicationThe aim of this article is to supplement the Law and Economics area of science with regard to the scope of the ex ante effectiveness of bankruptcy law using the example of Poland. Bankruptcy law is effective in the ex ante stage when it eliminates from the market insolvent entrepreneurs who cannot even afford to cover the costs of bankruptcy proceedings. In these cases, the bankruptcy court should dismiss the petition for bankruptcy...
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Sieciowe systemy przetwarzania rozproszonego typu GRID – rozwiązania systemowe oraz przykłady aplikacyjne
PublicationZaprezentowano możliwości wykorzystania oraz integracji rozproszonych mocy obliczeniowych komputerów Internautów w globalnej sieci www. Pokazano paradygmaty internetowego przetwarzania rozproszonego typu grid computing oraz volunteer computing. Zwrócono uwagę na istotność tego typu przetwarzania w rozwiązywaniu zagadnień wymagających bardzo dużych mocy obliczeniowych. Pokazano reprezentatywne przykłady rozwiązań systemowych tego...
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Internetowe systemy przetwarzania rozproszonego typu grid w zastosowaniach biznesowych
PublicationSkoncentrowano się na możliwościach wykorzystania oraz integracji rozproszonych mocy obliczeniowych komputerów Internautów w globalnej sieci www. Zaprezentowano paradygmaty sieciowego przetwarzania typu grid computing oraz volunteer computing. Podkreślono istotność tego typu przetwarzania w zagadnieniach wymagających bardzo dużych mocy obliczeniowych. Zaprezentowano przykłady rozwiązań systemowych tego typu: system BOINC, będący...
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Zrównoważona rewitalizacja „modelowego” terenu zdegradowanego z wykorzystaniem rozwiązań projektu Unii Europejskiej Hombre
PublicationRosnąca liczba terenów zdegradowanych stanowi rosnący problem wielu krajów w Europie i na świecie. Celem pracy jest przedstawienie koncepcji zrównowazonej rewitalizacji modelowego terenu zdegradowanego w oparciu o narzędzia opracowane w ramach projektu HOMBRE (VII EU PR). Koncepcja koncentruje się na osiągnięciu najwyższych możliwych zysków ekonomicznych uwzgledniając zasady zrównowazonego rozwoju i potrzeby lokalnej społeczności....
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Semantic memory architecture for knowledge acquisition and management
PublicationRozumienie informacji zawartej w tekście przez komputer wymaga wiedzy stojacej za systemem informatycznym. Wiedza ta nie jest implicite zapisanej w analizowanym tekscie. Zapisana może być ona w postaci ontologii badanej dziedziny. Zasadniczym zagadnieniem jest konstrukcja takiej ontologii. Artykuł przedstawia podeście oparte na grze 20 pytań do budowy przestrzeni semantycznej dla wybranej dziedziny.
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Analytical chemistry with biosolvents
PublicationOne 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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Numerical Solution of the Two-Dimensional Richards Equation Using Alternate Splitting Methods for Dimensional Decomposition
PublicationResearch on seepage flow in the vadose zone has largely been driven by engineering and environmental problems affecting many fields of geotechnics, hydrology, and agricultural science. Mathematical modeling of the subsurface flow under unsaturated conditions is an essential part of water resource management and planning. In order to determine such subsurface flow, the two-dimensional (2D) Richards equation can be used. However,...
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Interactions with recognized objects
PublicationImplicit interaction combined with object recognition techniques opens a new possibility for gathering data and analyzing user behavior for activity and context recognition. The electronic eyewear platform, eGlasses, is being developed, as an integrated and autonomous system to provide interactions with smart environment. In this paper we present a method for the interactions with the recognized objects that can be used for electronic...
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On the low-cost design of abbreviated multisection planar matching transformer
PublicationA numerically demanding wideband matching transformer composed of three nonuniform transmission lines (NUTLs) has been designed and optimized at a low computational cost. The computational feasibility of the design has been acquired through the exploitation of low-fidelity NUTL models in most steps of the design procedure and an implicit space mapping optimization engine, providing high accuracy results with only a handful of EM...
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An in situ derivatization – dispersive liquid–liquid microextraction combined with gas-chromatography – mass spectrometry for determining biogenic amines in home-made fermented alcoholic drinks
PublicationA novel dispersive liquid–liquid microextraction (DLLME) gas chromatography mass-spectrometry(GC–MS) method was developed for the determination of 13 biogenic amines in home-made wine sam-ples. The method allows to simultaneous extraction and derivatization of the amines providing a simpleand fast mode of extract enrichment. During the study, two different procedures were examined. Sta-tistical analysis was performed to choose...
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Phenolic compounds from Nerium oleander leaves: microwave assisted extraction, characterization, antiproliferative and cytotoxic activities
PublicationA microwave-assisted extraction (MAE) method was used for the extraction of phenolic compounds from Nerium oleander leaves. The influence of variables such as ethanol concentration, microwave power, irradiation time and liquid/solid ratio on polyphenol extraction was modelled using a second-order regression equation based on response surface methodology (RSM). The optimal conditions for MAE were: extraction solvent 35% ethanol...
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Influence of silver-core gold-shell nanoparticle parameters on the variation of surface-enhanced Raman spectra
PublicationThe detection of molecules by surface-enhanced Raman spectroscopy (SERS) is dependent on the nanomaterial used to induce the enhancement effect. This depends on a variety of parameters of the substrate such as the metal used for their creation, their shape, size and size distribution, concentration, as well as the parameters of the solution, such as packing of the nanoparticles, the complexity of the sample, the solvent, etc. It...
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Morphology Regulation Mechanism and Enhancement of Photocatalytic Performance of BiOX (X = Cl, Br, I) via Mannitol-Assisted Synthesis
PublicationBiOX (X = Cl, Br, I) photocatalysts with dominant (110) facets were synthesized via a mannitol-assisted solvothermal method. This is the first report on the exposed (110) facets-, size-, and defects-controlled synthesis of BiOX achieved by solvothermal synthesis with mannitol. This polyol alcohol acted simultaneously as a solvent, capping agent, and/or soft template. The mannitol concentration on the new photocatalysts morphology...