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Search results for: binary-encounter-Bethe method
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APPLICATION OF BINARY-ENCOUNTER-BETHE METHOD TO ELECTRON-IMPACT IONIZATION CROSS SECTION CALCULATIONS FOR BIOLOGICALLY RELEVANT MOLECULES
PublicationElectron-impact cross sections for platinum chemotherapeutic compounds, purine and pyrimidine molecules calculated using binary-encounterBethe model are presented as examples of possible applications of that method.
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Binary-Encounter Model for Direct Ionization of Molecules by Positron-Impact
PublicationWe introduce two models for the computation of direct ionization cross sections by positron impact over a wide range of collision energies. The models are based on the binary-encounter-Bethe model and take into account an extension of the Wannier theory. The cross sections computed with these models show good agreement with experimental data. The extensions improve the agreement between theory and experiment for collision energies...
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Electron-impact ionization of fluoromethanes – Review of experiments and binary-encounter models
PublicationExperiments and recommended data on electron-impact ionization of methane and fluoromethanes (CH3F, CH2F2, CHF3, CF4) are reviewed and compared with binary-encounter models (Gryzinski’s, ´ Deutsch and Märk’s, and Kim and Rudd’s). A good agreement between recent experiments and the two latter classical-like models is shown. Kim and Rudd’s model (calculated presently in the restricted HartreeFock 6-31**G orbital basis) predicts well...
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Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule
PublicationThe total cross section for single electron-impact ionization and the integral elastic cross section for electron scattering from dimethylamine have been calculated using the binary-encounter-Bethe model and the independent atom method, respectively.
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Electron-impact ionization cross section calculations for 5-chloropyridine and 5-bromopyridine molecules
PublicationThe total cross sections for the single electron-impact ionization of 5-chloropyridine (5-C5H4ClN) and 5-bromopyridine (5-C5H4BrN) molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV.
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ELECTRON-IMPACT IONIZATION CROSS SECTIONS CALCULATIONS FOR PURINE AND PYRIMIDINE MOLECULES
PublicationCross sections for electron-impact ionization of purine and pyrimidine molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV. Ionization cross section for purine molecules is 1.4 times higher than for pyrimidine molecules. Acceptable agreement between experimental and theoretical ionization data for pyrimidine molecule has been found.
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Cross section calculations for electron scattering from platinum chemotherapeutic compounds
PublicationCross section for electron impact ionization of carboplatin, C6H12N2O4Pt, and oxaliplatin, C8H14N2O4Pt, have been calculated within binary-encounter-Bethe model for energies from the ionization threshold up to 5000 eV. Cross section for elastic electron scattering from carboplatin and oxaliplatin molecules have also been derived using independent atom method (IAM) and additivity rule for collision energies ranging from 50 eV to...
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule
PublicationAbsolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The...
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublicationWe present the results of experimental and theoretical study on electron collisions with a 1,2-butadiene (H2C=C=CHCH3) molecule. Absolute grand-total cross sections (TCSs) were measured using a linear electron-transmission method for collision energies in the 0.5–300 eV range. Two distinct features in the TCS energy curve were detected: a narrow peak located at 2.3 eV and a broad enhancement centered around 9 eV. We attributed...
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublicationWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
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Total Ionization Cross Sections of Selected Amino Acids
Open Research DataThe data set contains tabulated values of cross-sections for a single electron-impact ionization of selected amino acids (glycine, alanine, phenylalanine, proline and tryptophan) calculated using binary-encouter-Bethe method. The data have been published in graphical form (figure 1) in the following paperA.M. Sheer, P. Mozejko, G.A. Gallup, P.D. Burrow...
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Electron impact ionization and cationic fragmentation of the pyridazine molecules
PublicationElectron impact mass spectroscopy was used to investigate ionization and cationic fragmentation of the pyridazine (1,2 diazine), C4H4N2, molecules in the gas phase. The mass spectra were measured and the observed mass peaks assigned to the corresponding cations. The appearance energies of most of the cationic fragments were determined and the possible fragmentation processes are discussed. The total cross section for electron...
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Electron-scattering cross sections for selected alkyne molecules: Measurements and calculations
PublicationWe report cross-section results from experimental and theoretical studies on electron collisions with 1-butyne (HC≡C–CH2CH3) and acetylene (HC≡CH) molecules and from computations for a propyne (HC≡C–CH3) molecule. Absolute grand -total electron-scattering cross sections (TCSs) were measured at impact energies ranging from about 0.5 to 300 eV using the linear electron-transmission method. The TCS energy curve for 1-butyne has a...
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Electron interactions with Bis(pentamethylcyclopentadienyl) titanium(IV) dichloride and difluoride
PublicationWe present a combined experimental and theoretical study of the interaction of electrons with Bis(pentamethylcyclopentadienyl)titanium(IV) dichloride (Cp∗2TiCl2) and difluoride (Cp∗2TiF2). We report the experimental measurements of partial cross sections for the dissociative electron attachment (DEA) and the electron ionization (EI) mass spectra of isolated molecules. Estimates of the absolute cross sections are done on the basis...
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Cross section calculations for electron impact ionization and elastic scattering from cisplatin
PublicationCałkowity przekrój czynny na jednokrotną jonizację cisplatyny (H6N2Cl2Pt) w zderzeniach z elektronami został obliczony przy wykorzystaniu modelu BEB (binary-encounter-Bethe) dla energii zderzenia od progu na jonizację do 5 keV. W celu uzyskania danych niezbędnych w modelu BEB, geometryczna i elektronowa struktura cisplatyny została przebadana metodami chemii kwantowej. Obliczono również przekrój czynny na sprężyste rozproszenie...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublicationAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Dissociative ionization dynamics of dielectric gas C3F7CN
PublicationFluoronitrile C3F7CN is a promising candidate for the replacement of SF6 dielectric gas in high-voltage insulation. We present a combined experimental and theoretical study on its ionization dynamics probed in the 0-100 eV energy range. We exploited the total ion collection technique to determine the absolute ionization cross section, mass spectrometry to determine the fragment branching ratios and ab initio nonadiabatic molecular...
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Cross sections for electron scattering from selected components of DNA and RNA
PublicationWykorzystując metodę atomów niezależnych obliczono różniczkowe i całkowite przekroje czynne na sprężyste rozproszenie elektronów na wybranych drobinach, będących analogami składników DNA i RNA. Przekroje te obliczono w zakresie energii zderzenia od 50eV do 200 eV dla następujących drobin: C4H8O, C4H8O2, C5H10O2 oraz H3PO4. Przy użyciu metody BEB (binary-ecounter Bethe method) dla powyższych związków obliczono również przekroje...
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Electron scattering cross sections for 1-pentene, H2C=CH-(CH2)2CH3, molecules
PublicationCross sections, both experimental and theoretical, are reported for electron scattering from 1-pentene (C5H10) molecules. Absolute grand-total cross sections (TCSs) were measured at electron impact energies ranging from 1 to 300 eV, using a linear electron-transmission technique. The dominant behaviour of the experimental TCS energy function is a distinct asymmetric enhancement with the maximum located around 6.5 eV. Discernible...
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Paweł Możejko dr hab.
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Cross-sections for electron-scattering from 2-methyl-1-buten-3-yne, C 5 H 6 , molecules
PublicationtCross-sections for electron collisions with the 2-methyl-1-buten-3-yne [H2C C(CH3)C CH] moleculewere measured and calculated. Absolute grand-total electron-scattering cross-section (TCS) was takenat impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The TCS energydependence for the electron–C5H6collision has two prominent enhancements separated with a deepminimum located near 1.8 eV. In addition,...
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Cross sections for electron collision with five-membered ring heterocycles
PublicationCałkowity absolutny przekrój czynny (TCS) na rozpraszanie elektronów na cząsteczce izoksazolu (CH)3NO, został zmierzony przy wykorzystaniu liniowej techniki transmisyjnej dla energii zderzenia od 1 do 400 eV. Zależność energetyczna funkcji TCS jest typowa dla cząsteczek silnie polarnych; w całym zakresie badanych energii wartość TCS maleje wraz ze wzrostem energii zderzenia. Zaobserwowano wąskie struktury rezonansowe w okolicy...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Enantioselective Extraction System Containing Binary Chiral Selectors and Chromatographic Enantioseparation Method for Determination of the Absolute Configuration of Enantiomers of Cyclopentolate
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Evolutionary Sets Of Safe Ship Trajectories: A New Approach To Collision Avoidance
PublicationThe paper introduces a new method of solving multi-ship encounter situations for both open waters and restricted water regions. The method, called evolutionary sets of safe trajectories combines some of the assumptions of game theory with evolutionary programming and aims to find optimal set of safe trajectories of all ships involved in an encounter situation. In a two-ship encounter situation it enables the operator of an on-board...
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Evolutionary Sets of Safe Ship Trajectories: the Method's Development and Selected Reaserch Results
PublicationThe Evolutionary Sets of Safe Ship Trajectories is a method solving ship encounter situations. The method combines evolutionary approach to planning ship trajectory with some of the assumption of game theory. For given positions and motion parameters the method finds a near optimal set of safe trajectories of all ships involved in an encounter. This paper presents framework of the method and its development. Additionally, selected...
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COLREGS compliance in Evolutionary Sets of Cooperating Ship Trajectories
PublicationIn general, Evolutionary Sets of Cooperating Ship Trajectories combine some of the assumptions of game theory with evolutionary programming and aim to find optimal set of cooperating trajectoriesof all ships involved in an encounter situation. In a two-ship encounter situation the method enables the operator of an on-board collision-avoidance system to predict the most probable behaviour of atarget and to plan the own manoeuvres...
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Customized crossover in evolutionary sets of safe ship trajectories
PublicationThe paper presents selected aspects of evolutionary sets of safe ship trajectories-a method which applies evolutionary algorithms and some of the assumptions of game theory to solving ship encounter situations. For given positions and motion parameters of the ships, the method finds a near optimal set of safe trajectories of all ships involved in an encounter. The method works in real time and the solutions must be returned within...
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Evolutionary Sets of Safe Ship Trajectories: simulation results
PublicationThe Evolutionary Sets of Safe Ship Trajectories is a method solving multi-ship encounter situations. For given positions and motion parameters the method finds a near optimal set of safe trajectories of all ships involved in an encounter. The paper briefly presents foundations of the method and focuses on simulation results for selected test cases based on the Baltic Basin. The computer simulations cover both open waters and restricted...
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On evolutionary computing in multi-ship trajectory planning, Applied Intelligence
PublicationThe paper presents the updated version of Evolutionary Sets of Safe Ship Trajectories: a method which applies evolutionary algorithms and some of the assumptions of game theory to solving ship encounter situations. For given positions and motion parameters of the ships,the method finds a near optimal set of safe trajectories of all ships involved in an encounter. The method works in real time and the solutions must be returned...
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Applying case studies to teaching architectural investment
PublicationCase studies enable students to encounter practical issues during their education. Experiments conducted in class employing this method often feature simplified models of real-world situations. However, they still enable students to encounter actual problems, to which theoretical knowledge is applied. In architectural education, students carrying out semester projects usually rely on data provided by the teacher, without wondering...
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Evolutionary Sets of Cooperating Ship Trajectories: COLREGS Compliance
PublicationThe paper presents a newly designed improvement to the method of solving multi-ship encounter situations. In general, the method combines some of the assumptions of game theory with evolutionary programming and aims to find optimal set of cooperating trajectories of all ships involved in an encounter situation. The improvement presented here is a new way of modelling some of the COLREGS rules. Due to this change, the method is...
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Reversible data hiding in encrypted DICOM images using sorted binary sequences of pixels
PublicationIn this paper, a novel reversible data hiding method for encrypted DICOM images is proposed. The method utilizes binary decomposition of the input data paired with a sorting process of the obtained binary sequences to ensure efficient data embedding in each predefined data block for specific most significant bit (MSB) planes while exploiting the properties of run-length encoding. The proposed scheme is lossless, and based on the...
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Evolutionary Sets of Safe Ship Trajectories: Evaluation of Individuals
PublicationThe paper presents a description of the evaluation phase of the Evolutionary Sets of Safe Ship Trajectories method. In general, the Evolutionary Sets of Safe Ship Trajectories method combines some of the assumptions of game theory with evolutionary programming and finds an optimal set of cooperating trajectories of all ships involved in an encounter situation. While developing a new version of this method, the authors decided to...
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Evolutionary Sets of Safe Ship Trajectories: Evaluation of Individuals
PublicationThe paper presents a description of the evaluation phase of the Evolutionary Sets of Safe Ship Trajectories method. In general, the Evolutionary Sets of Safe Ship Trajectories method combines some of the assumptions of game theory with evolutionary programming and finds an optimal set of cooperating trajectories of all ships involved in an encounter situation. While developing a new version of this method, the au-thors decided...
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A ship domain-based model of collision risk for near-miss detection and Collision Alert Systems
PublicationThe paper presents a new model of ship collision risk, which utilises a ship domain concept and the related domain-based collision risk parameters. An encounter is here described by five variables representing: degree of domain violation (DDV), relative speed of the two vessels, combination of the vessels’ courses, arena violations and encounter complexity. As for the first three variables, their values can be directly computed...
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Evolutionary Sets of Safe Ship Trajectories: problem dedicated operators
PublicationThe paper presents the optimization process of the evolutionary sets of safe ship trajectories method, with a focus on its problem-dedicated operators. The method utilizes a customized evolutionary algorithm to solve a constrained optimization problem. This problem is defined as finding a set of cooperating trajectories (a set is an evolutionary individual) of all the ships involved in the encounter situation. The resulting trajectories...
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Fabrication and Structural Properties of LaNb 1‐x As x O 4 Ceramics
PublicationLanthanum niobate substituted with arsenic was synthesized by three methods: solid state reaction from binary oxides and two different methods combining co-precipitation and solidstate reaction. In the first of the combined methods LaNb1- xAsxO4 was synthesized from LaAsO4, obtained from coprecipitation method, and lanthanum and niobium oxides. In the second LaNbO4 was first synthesized from binary oxides and then mixed with LaAsO4...
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Evolutionary Ship Track Planning within Traffic Separation Schemes – Evaluation of Individuals
PublicationThe paper presents an extended version of the author’s Evolutionary Sets of Safe Ship Trajectories method. The method plans safe tracks of all ships involved in an encounter including speed reduction manoeuvres, if necessary, and taking into account Rule 10 of COLREGS, which specifies ships’ behaviour within Traffic Separation Schemes governed by IMO. The paper focuses on the evaluation phase of the evolutionary process and shows...
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A Population-Based Method with Selection of a Search Operator
PublicationThis paper presents a method based on a population in which the parameters of individuals can be processed by operators from various population-based algorithms. The mechanism of selecting operators is based on the introduction of an additional binary parameters vector located in each individual, on the basis of which it is decided which operators are to be used to modify individuals’ parameters. Thus, in the proposed approach,...
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Evolutionary Sets of Safe Ship Trajectories: improving the method by adjusting evolutionary techniques and parameters
PublicationThe paper presents some of the evolutionary techniques used by the evolutionary sets of safe ship trajectories method. In general, this method utilizes a customized evolutionary algorithm to solve a constrained optimization problem. This problem is defined as finding a set of cooperating trajectories (here the set is an evolutionary individual) of all the ships involved in the encounter situation. The resulting trajectories are...
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Evolutionary Sets of Safe Ship Trajectories: development of the method
PublicationThe Evolutionary Sets of Safe Ship Trajectories is a method solving ship encounter situations. The method combines evolutionary approach to planning ship trajectory with some of the assumption of game theory. For given positions and motion parameters the method finds a near optimal set of safe trajectories of all ships involved in an encounter. The version presented here is an updated one and its authors have tested extensively...
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Validation study on a new semi-empirical method for the prediction of added resistance in waves of arbitrary heading in analyzing ship speed trial results
PublicationThis paper describes an open and extensive validation study carried out by the Specialist Committee on Ships in Operation at Sea (SOS) of the International Towing Tank Conference (ITTC) on the newly developed SHOPERA-NTUA-NTU-MARIC (SNNM) wave-added resistance prediction method. The SNNM method aims at a simple, fast and transparent determination of the added resistance in regular waves of arbitrary encounter directions, even when...
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Evolutionary Planning of Safe Ship Tracks in Restricted Visibility
PublicationThe paper presents the continuation of the author's research on ship track planning by means of Evolutionary Algorithms (EA). The presented method uses EA to search for an optimal set of safe tracks for all ships involved in an encounter. Until now the method assumed good visibility – compliance with standard rules of the Convention on the International Regulations for Preventing Collisions at Sea (COLREGS, 1972). However, in restricted...
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Ewolucyjne planowanie bezpiecznych trajektorii statków oparte na zmodyfikowanym diagramie Cockcrofta.
PublicationArtykuł przedstawia kontynuację badań autora nad planowaniem bezpiecznych trajektorii statków za pomocą algorytmów ewolucyjnych. Prezentowana metoda poszukuje optymalnego zbioru bezpiecznych trajektorii wszystkich statków biorących udział w spotkaniu. Bieżąca wersja metody zakłada ograniczoną widoczność i obowiązywanie Prawidła 19 Międzynarodowych Przepisów o Zapobieganiu Zderzeniom na Morzu (MPZZM) zamiast Prawideł 11 – 18. Artykuł...
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Improving Effectiveness of SVM Classifier for Large Scale Data
PublicationThe paper presents our approach to SVM implementation in parallel environment. We describe how classification learning and prediction phases were pararellised. We also propose a method for limiting the number of necessary computations during classifier construction. Our method, named one-vs-near, is an extension of typical one-vs-all approach that is used for binary classifiers to work with multiclass problems. We perform experiments...
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Material Design and Optimisation of Electrochemical Li-Ion Storage Properties of Ternary Silicon Oxycarbide/Graphite/Tin Nanocomposites
PublicationIn this work, we present the characterization and electrochemical performance of various ternary silicon oxycarbide/graphite/tin (SiOC/C/Sn) nanocomposites as anodes for lithium-ion batteries. In binary SiOC/Sn composites, tin nanoparticles may be produced in situ via carbothermal reduction of SnO2 to metallic Sn, which consumes free carbon from the SiOC ceramic phase, thereby limiting the carbon content in the final ceramic nanocomposite....
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A Ship Domain-Based Method of Determining Action Distances for Evasive Manoeuvres in Stand-On Situations
PublicationA ship encounter can be considered safe if neither of ships’ domains (defined areas around ships) is intruded by other ships. Published research on this includes optimising collision avoidancemanoeuvres fulfilling domain-based safety conditions.However, until recently there was no method, using ship’s domain to determine exact moment when a particular collision avoidance manoeuvre can still be successfully performed. The authors...
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Analyzing sets of phylogenetic trees obtained from bayesian MCMC process using topology metrics
PublicationThe reconstruction of evolutionary trees is one of the primary objectives in phylogenetics. Such a tree represents historical evolutionary relationship between different species or organisms. Tree comparisons are used for multiple purposes, from unveiling the history of species to deciphering evolutionary associations amongorganisms and geographical areas.In the paper, we describe a general method for comparing hylogenetic trees....
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Low frequency nois of supecapacitor
Open Research DataDataset contains results of low frequency noise observation during discharge of commercially available supercapacitor, type DRL 2.7V 10F, with a nominal capacitance 10 F and a nominal voltage 2.7 V. Supercapacitor was charged to various voltages and discharged through a resistor. In the experiment the 50 Ohm and 200 Ohm resistors were used. The supercapacitor...