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Magnetic superhydrophobic melamine sponges for crude oil removal from water
PublikacjaThis paper proposes the preparation of a new sorbent material based on melamine sponges (MS) with superhydrophobic, superoleophilic, and magnetic properties. This study involved impregnating the surface of commercially available MS with eco-friendly deep eutectic solvents (DES) and Fe3O4 nanoparticles. The DES selection was based on the screening of 105 eutectic mixtures using COSMO-RS modeling. Other parameters affecting the efficiency...
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The XPS studies of the CB-PLA electrodes after different surface treatments (chemical, electrochemical, enzymatic)
Dane BadawczeThe dataset contains the Xray Photoelectron Spectroscopy results of the studies performed under different conditions of surface activation of the CB-PLA 3D printed electrodes. The activation was performed by hydrolysis in different solvents (DMF, 1M HCl, 1M NaOH), electrolysis in 1M NaOH, enzymatic treatment in polymerase or simultaneous electrolysis...
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Troubleshooting of the determination of bisphenol A at ultra-trace levels by liquid chromatography and tandem mass spectrometry
PublikacjaDetermination of trace amounts of bisphenol A (BPA) may cause problems mainly related to the presence of BPA in solvents (even in LC-MS grade), laboratory vessels, and plastic equipment used for sample preparation. Variable and sometimes significant amounts of BPA present in the background cause problems in obtaining good repeatability of measurements at the ultra-trace levels. Such observations (i.e., poor repeatability of results)...
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Rapid method for the determination of organochlorine pesticides and PCBs in fish muscle samples by microwave-assisted extraction and analysis of extracts by GC-ECD
PublikacjaA procedure for the multiresidue determination of organochlorine pesticides and polychlorinated biphenyls in fish muscle samples has been developed. The method is based on the microwave-assisted extraction (MAE) of food samples from an acetonitrile-water (95 + 5, v/v) mixture followed by SPE cleanup of the extracts and analysis by GC with an electron capture detector. MAE operational parameters, such as the extraction solvent,...
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Chemical structures, rheological and physical properties of biopolyols prepared via solvothermal liquefaction of Enteromorpha and Zostera marina biomass
PublikacjaIn this work, liquefied biomass from the Baltic Sea was used for the preparation of rigid polyurethane (PUR) foams. The biomass contained 10 wt% of Enteromorpha macroalgae and 90 wt% of Zostera marina seagrass characterized by a high content of cellulose. The influence of time, temperature and the type of solvent on the efficiency of the liquefaction process and properties of biopolyols was determined. Obtained materials were analyzed...
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Anna Selwent
Osoby -
Complete input data to CFD 3D model of combustion in the large marine 4-stroke engine
Dane BadawczeInput data to CFD and 3D model of combustion process for large marine 4-stroke diesel engine.
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Application of dispersive liquid - liquid microextraction for determination of pesticides from various chemical groups in water samples
PublikacjaPesticides are a global risk because they move with the wind, rain and sea currents from other regions, which makes getting to places which were never used before. Their presence was detected in all types of water circulating in the ecosystem, which is an easy source of exposure to life and health of all living organisms. Currently, it is considered one of the most dangerous and toxic pollutants, which fate and function is still...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Rozprzestrzenianie się w podtorzu skutków katastrof kolejowych z udziałem materiałów niebezpiecznych
PublikacjaDuża część przewozów materiałów niebezpiecznych prowadzona jest koleją. W związku z tym bezpieczeństwo tych przewozów nabiera coraz większego znaczenia. Każda katastrofa z udziałem materiałów niebezpiecznych ma negatywny wpływ na uczestników tego zdarzenia oraz na otaczające środowisko, bowiem jej zasięg na ogół nie jest lokalny. Z tego wynika, że w przypadku zaistnienia katastrofy należy minimalizować jej skutki oraz w dalszych...
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Optimization of Data Assignment for Parallel Processing in a Hybrid Heterogeneous Environment Using Integer Linear Programming
PublikacjaIn the paper we investigate a practical approach to application of integer linear programming for optimization of data assignment to compute units in a multi-level heterogeneous environment with various compute devices, including CPUs, GPUs and Intel Xeon Phis. The model considers an application that processes a large number of data chunks in parallel on various compute units and takes into account computations, communication including...
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A procedure for the determination of dichloromethane and tetrachloroethene in water using pervaporation and gas chromatography
PublikacjaIn the present study, pervaporation was applied to the determination of tetrachloroethene (PCE) and dichloromethane (DCM) in liquid samples. PCE is the most commonly used solvent in dry-cleaning processes. PCE belongs to group 2A of carcinogens (probably carcinogenic to humans) according to the classification of the International Agency for Research on Cancer (IARC). DCM is also widely used as an industrial solvent for the purification...
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Hybrid cross-linked chitosan/protonated-proline:glucose DES membranes with superior pervaporation performance for ethanol dehydration
PublikacjaThis work explores a protonated L-proline:glucose (molar ratio 5:1) deep eutectic solvent (DES) in fabricating biopolymer membranes utilizing chitosan (CS). Initially, the miscibility of CS and DES to prepare homogeneous dense blend membranes has been investigated. Different techniques, such as scanning electron microscopy, contact angle (CA), atomic force microscopy (AFM), Fourier transformed infrared spectroscopy (FTIR) and swelling...
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The thermal effort during marine steam turbine flooding with water
PublikacjaThe work discussed an extreme case of cooling a steam turbine. The ship's steam turbine was used as an example. In marine transport units with low-speed engines dominate, however, there are also units with steam turbines. An example of analysed marine steam turbine is shown in Fig. 1. When considering the issue of cooling steam turbines, it is necessary to estimate the extreme conditions that may occur during operation of the turbine....
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Sol-gel derived lithium titanate powders measured by XPS method
Dane BadawczeFor 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 0, 0.1 and 0.2. In the first step lithium acetate and copper nitrate were dissolved...
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Monitoring of breast tissue thermo-ablation by means of impedance measurements
PublikacjaW pracy przedstawiono rozważania dotyczące monitorowania jakości termoablacji zmian nowotworowych w piersi przy pomocy pomiarów impedancyjnych. Pokazano prototypowe konstrukcje sond do termoablacji jak również zaprezentowano wyniki symulacji i pierwszych eksperymentów. A usefulness of a developed probe combining power delivery to ablated breast tumour and simultaneous impedance measurements is discussed in the paper. It consists...
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Chemical treatment of crystalline silicon solar cells as a main stage of pv modules recycling = Obróbka chemiczna krzemowych ogniw słonecznych jako najważniejszy etap w recyklingu modułów fotowoltaicznych
PublikacjaIn recent years, photovoltaic systems have gained worldwide recognition and popularity as a environmentally friendly way of solving energetic problems. However, a problem of utilizing worn out photovoltaic systems, amount of which will rapidly increase in the future, is yet to be solved. Establishing a technology of recycling and reusing obsolete photovoltaic panels is a necessity.Photovoltaic modules in crystalline silicon solar...
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Comparative Study of Integer and Non-Integer Order Models of Synchronous Generator
PublikacjaThis article presents a comparison between integer and non-integer order modelling of a synchronous generator, in the frequency domain as well as in the time domain. The classical integer order model was compared to one containing half -order systems. The half-order systems are represented in a Park d-q axis equivalent circuit as impedances modelled by half-order transmittances. Using a direct method based on the approximation...
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Potential energy curve, rovibrational energies and nuclear wave functions of 2 singlet Pi state in KLi dimer
Dane BadawczeThis data sets contains potential energy curve, energy levels and nuclear wave functions of rovibrational states of KLi dimer in 2 singlet Pi electronic state. Potential energy curve (PEC) for the electronic state was calculated in the Born-Oppenheimer approximation by the means of effective core potentials and MRCI method. Nuclear wave functions and...
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The preparation and evaluation of core-shell magnetic dummy-template molecularly imprinted polymers for preliminary recognition of the low-mass polybrominated diphenyl ethers from aqueous solutions
PublikacjaThe design, preparation process, binding abilities, morphological characteristic and prospective field of application of dummy-template magnetic molecularly imprinted polymer (DMMIP) for preliminary recognition of the selected low-mass polybrominated diphenyl ethers (PBDE-47 and PBDE-99) from aquatic environment were investigated. The surface of iron oxide (Fe3O4) nanopowder (50-100 nm particles size) was modified with tetraethoxysilane...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublikacjaInfrared (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
PublikacjaOsmolytes 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
Publikacja“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
PublikacjaThe 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
PublikacjaEngineers 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
PublikacjaThis 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
PublikacjaA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
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Thermgravimetric analysis (TGA) data of cement pastes containing pristine and silica-coated bismuth oxide and gadolinium oxide particles
Dane BadawczeThermogravimetric (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
Dane BadawczeLithium 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
PublikacjaThe 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
PublikacjaNowadays, 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
PublikacjaIn 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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A review on homogeneous and heterogeneous catalytic microalgal lipid extraction and transesterification for biofuel production
PublikacjaExtracting 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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Solvation of ionic liquids based on N-alkyl-N-methylmorpholinium cations in N,N-dimethylformamide and dimethyl sulfoxide – A volumetric and acoustic study
PublikacjaApparent 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
PublikacjaDensity 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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Improving carbon dioxide capture in aqueous ammonia solutions by fine SiO2 particles
PublikacjaAmmonia 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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Problemy planowania strategii i zagospodarowania przestrzennego w zarządzaniu rozwojem obszarów metropolitalnych
PublikacjaCelem 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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Application of genetic algorithms in graph searching problem
PublikacjaGraph 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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Statistics with R A Handbook for Statistical Analysis with R and R-Studio
PublikacjaIf 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
PublikacjaLevels 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
PublikacjaDimethyl 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
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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Thermal boundary conditions to simulate friction layers and coatings at sliding contacts
PublikacjaA 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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Evaluati on of long-term start up costs impact on short-term price based operational optimization of a CCGT using MILP
PublikacjaAn 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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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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Improved finite element method for flow, heat and solute transport of Prandtl liquid via heated plate
PublikacjaIn 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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Hat problem on odd cycles
PublikacjaThe 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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Gold nanocubic structures agglomeration when put on conductive surfaces
Dane BadawczeThis 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
Dane BadawczeThis 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...