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Search results for: implicit solvent
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Pharmaceutical and forensic drug applications of chiral supercritical fluid chromatography
PublicationTHE SUPERCRITICAL FLUID IS AN EXCELLENT CHOICE AS THE CHROMATOGRAPHIC MOBILE PHASE BECAUSE IT ALLOWS RAPID SEPARATION WITH HIGH EFFICIENCY AND APPLICATIONS INVOLVING ENANTIORESOLUTION ARE COMMON. SUPERCRITICAL FLUID CHROMATOGRAPHY (SFC) IS INCREASINGLY USED FOR ANALYTICAL, SEMI-PREPARATIVE AND PREPARATIVE PURIFICATION OF CHIRAL COMPOUNDS, INCLUDING PRODUCTION OF ENANTIOMERS THAT ARE MAINLY ENCOUNTERED DURING DRUG DEVELOPMENT. SFC...
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Understainding solid-phase microextraction: key factors influencing the extraction process and trends in improving the technique
PublicationAnalytical chemists are faced with the daunting challenges of accurately monitoring the state of the environment and the processes taking place in it and of determining an enormous range of analytes often present in trace and ultratrace amounts in sample matrixes with complex or variable compositions. Further challenges are presented by the need to introduce new methodologies into current analytical practice and equipment to comply...
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A method for a comprehensive lipidomic analysis of flaxseed (Linum usitatissimum) with the use of LC–Q-TOF-MS and dispersive micro-solid-phase (μDSPE) extraction
PublicationFlaxseed (FS) is one of the richest sources of α-linolenic acid oil and lignans, and it is suggested that the consumption of flaxseed may contribute to the prevention of certain chronic diseases such as many types of cancer, diabetes, cardiovascular diseases and cerebrovascular stroke. Here, we demonstrate a new method for comprehensive FS lipidome profiling with the use of LC–Q-TOF-MS and dispersive micro-solid-phase extraction....
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Copper-based 2D-coordination polymer as catalyst for allylation of aldehydes
PublicationA copper-tartrate, [Cu2(Tart)2(H2O)2]·4H2O, was synthesized at room temperature in aqueous media using copper chloride and D-tartaric acid. The compound crystallizes in the monoclinic system P21 space group and was characterized by infrared spectroscopy, thermogravimetry, X-ray powder diffraction and the results are in good agreement with the single crystal...
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Solubilization of keratins and functional properties of their isolates and hydrolysates
PublicationThe keratinous wastes of the textile industry and poultry slaughterhouses may be used as sources of soluble keratins or hydrolysates. This review presents methods for processing raw keratin-based materials into bioproducts with functional and bioactive properties suitable for biomedical, cosmetic, food, and agricultural applications. Soluble keratin can be obtained by thermal treatment in some organic solvents, reduction, or oxidation...
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Synthesis and polymerisation techniques of molecularly imprinted polymers
PublicationMolecularly Imprinted Polymers (MIPs) are materials that has been processed using the molecular imprinting technique which permit to obtain well-defined three-dimensional cavities, with affinity to a template molecule, in the polymer matrix. Technology involves three strategies, i.e., covalent, non-covalent and semi-covalent approach, but the most popular is non-covalent approach. The most important components for the synthesis...
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A more colorful hat problem
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 winning. We consider a generalized hat...
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Interpretable Deep Learning Model for the Detection and Reconstruction of Dysarthric Speech
PublicationWe present a novel deep learning model for the detection and reconstruction of dysarthric speech. We train the model with a multi-task learning technique to jointly solve dysarthria detection and speech reconstruction tasks. The model key feature is a low-dimensional latent space that is meant to encode the properties of dysarthric speech. It is commonly believed that neural networks are black boxes that solve problems but do not...
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Employment of passive sampling in monitoring indoor air quality in selected residences in a Tri-city area in Poland
PublicationTime-weighted average concentrations of selected volatile compounds were measured in chosen residences in a Tri-City area of Poland by means of passive sampling. The results were compared to those obtained by dynamic technique – sorption tubes filled with Tenax TA sorbent. Results obtained by employing the two techniques were similar. Total volatile organic compound (TVOC) parameters were also determined. An attempt was also...
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Asynchronous time difference of arrival (ATDOA) method
PublicationA new method for a location service in the asynchronous wireless sensor networks is outlined. This method, which is called asynchronous time difference of arrival (ATDOA), enables calculation of the position of a mobile node without knowledge of relative time differences (RTDs) between measuring sensors. The ATDOA method is based on the measurement of time difference of arrival between the node and the same sensor at the discrete...
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Fully Adaptive Savitzky-Golay Type Smoothers
PublicationThe problem of adaptive signal smoothing is consid-ered and solved using the weighted basis function approach. Inthe special case of polynomial basis and uniform weighting theproposed method reduces down to the celebrated Savitzky-Golaysmoother. Data adaptiveness is achieved via parallel estimation.It is shown that for the polynomial and harmonic bases andcosinusoidal weighting sequences, the competing signal estimatescan be computed...
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Identification of nonstationary processes using noncausal bidirectional lattice filtering
PublicationThe problem of off-line identification of a nonstationary autoregressive process with a time-varying order and a time-varying degree of nonstationarity is considered and solved using the parallel estimation approach. The proposed parallel estimation scheme is made up of several bidirectional (noncausal) exponentially weighted lattice algorithms with different estimation memory and order settings. It is shown that optimization of...
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Solvation of ionic liquids based on N-methyl-N-alkyl morpholinium cations in dimethylsulfoxide – volumetric and compressibility studies
PublicationThe density and sound velocity of the solutions of ionic liquids based on N-alkyl-N-methyl-morpholinium cations, N-ethyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-butyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-methyl-N-octyl-morpholinium bis(trifluoromethanesulfonyl)imide and N-decyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide in dimethylsulfoxide were measured at T = (298.15 to 318.15)...
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Thermostability and photophysical properties of mixed-ligand carboxylate/benzimidazole Zn(II)-coordination polymers
PublicationThe reaction between Zn(NO3)2*6H2O or Zn(CH3COO)2*2H2O and isophthalic acid (1,3-H2bdc) in the presence of benzimidazole (Hbzim) in dimethylformamide (DMF)/ethanol (EtOH)/H2O solvent mixture at room temperature yielded two structurally different coordination polymers: [Zn2(1,3-bdc)2(Hbzim)2] (1) and [Zn2(1,3-bdc)(bzim)2] (2). (1) is a 2D-layered framework with a molecule of benzimidazole coordinated to the Zn center, whereas (2)...
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Do Phenyl Substituents Affect the Properties of Azobenzocrown Derivatives?
PublicationNew products of photo- and thermal rearrangements of 19-membered azoxybenzocrown with phenyl substituents in benzene rings in the para positions to oligooxyethylene fragments are characterized. The yields of photochemical transformations depend on the solvent. Para-hydroxyazocrown is formed with yields over 50% in propan-2-ol. Ortho-hydroxyazobenzocrown is obtained with yields up to 70% in toluene/acetic acid mixture. Macrocyclic...
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MoS2-containing composite membranes for separation of environmental energy-relevant liquid and gas mixtures: A comprehensive review
PublicationMolybdenum sulfide (MoS2) materials adapted into membranes have demonstrated potential for different areas dealing with molecular separations. For instance, MoS2-based membranes have been proposed for distinct environmental applications, such as water treatment, seawater desalination, gas separation, and solvent separation. Emergently, such membranes have been ultimately investigated for energy-relevant gas separation mixtures,...
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Antibacterial polyurethanes, modifed with cinnamaldehyde, as potential materials for fabrication of wound dressings
PublicationThe epidermis is a skin layer, which protects an organism from the different factors of external environment. Therefore, the fast and effective regeneration of epidermis is important. Potential materials used for epidermis regeneration may be polyurethane scaffolds in form of the thin permeable layers. One and main disadvantage of such polyurethane scaffolds are their lack of antibacterial and antifungal properties. The great proposition...
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Solid phase microextraction: state of the art, opportunities and applications
PublicationSolid phase microextraction is one of the most popular green techniques used for sample preparations in analytical chemistry. It is a simple, rapid, sensitive, and solvent-free technique. Since SPME was first introduced in the early 1990s, there has been an intensification of research in order to elaborate new methodical solutions in many research facilities around the world, which could increase the use of this technique. More...
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The role of centrifugal partition chromatography in the removal of β-asarone from Acorus calamus essential oil
PublicationΒ-asarone is a phenylpropane derivative present in the rhizomes of Acorus calamus, that was proved to exhibit toxic effects in humans. Because of its presence the whole plant that is commonly used in traditional medicine for its sedative, anti-inflammatory, neuroprotective and other properties has limited application nowadays. In the study, qualitative and quantitative analysis of a collection of nine essential oil (EO) samples...
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A comprehensive review on Ginger (Zingiber officinale) as a potential source of nutraceuticals for food formulations: Towards the polishing of gingerol and other present biomolecules
PublicationCurrently, ginger is one the most consumed plants when dealing with the treatments of various illnesses. So far, it is known that various biologically active molecules, such as gingerols, shogaols and zingerone, among others, are the main responsible for specific biological activities, opening a new window for its utilization as a nutraceutical in foods. In pioneering extraction processes, solvent extraction has been initially...
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Determination of flavanols by liquid chromatography with fluorescence detection. Application to the characterization of cranberry-based pharmaceuticals through profiling and fingerprinting approaches
PublicationIn this work, a new method based on reversed-phase high-performance liquid chromatography (HPLC) with fluorescence detection (FLD) was established for the determination of catechins and related oligomeric proanthocyanidins (PACs) in cranberry-based pharmaceuticals. Compounds were recovered by liquid extraction using methanol/water/hydrochloric acid (60:39:1, v:v:v) as the extraction solvent. The chromatographic separation was carried...
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Copper(I) halide cluster-based coordination polymers modulated by chiral ditopic dithiodianthranilide ligands: synthesis, crystal structure and photoluminescence
PublicationReaction of copper(I) halides with chiral dithiodianthranilidesmdtaandbdtaafforded polymeric complexeswhere polynuclear CuX clusters were linked together by ditopic bridging ligands into 1D chains or 2D layerstructures. In the case of racemic ligands double stranded chain polymers were formed where the Cu4X4(X = I or Br) cores are connected by enantiomeric pairs of the ditopic ligands. In contrast, a homochiralmdtaligand created...
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Handlowo-techniczne bilansowanie energii w obszarach sieci dystrybucyjnej
PublicationW artykule omówiono problemy wywołane przez rosnący udział generacji rozproszonej we współczesnych systemach elektroenergetycznych. Przedstawiono nową koncepcję rozwiązywania zagadnienia bilansowania mocy czynnej w obszarach sieci dystrybucyjnych, opartą o wykorzystanie nowych struktur organizacyjnych takich jak: klastry energii, wydzielone systemy dystrybucyjne, spółdzielnie energetyczne, wirtualne elektrownie i grupy bilansujące.
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Mapping the Transglycosylation Relevant Sites of Cold-Adapted β-D-Galactosidase from Arthrobacter sp. 32cB
PublicationB-Galactosidase from Arthrobacter sp. 32cB (ArthbetaDG) is a cold-adapted enzyme able to catalyze hydrolysis of beta-D-galactosides and transglycosylation reaction, where galactosyl moiety is being transferred onto an acceptor larger than a water molecule. Mutants of ArthbetaDG D207A and E517Q were designed to determine the significance of specific residues and to enable formation of complexes with lactulose and sucrose and to...
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OpenGL accelerated method of the material matrix generation for FDTD simulations
PublicationThis paper presents the accelerated technique of the material matrix generation from CAD models utilized by the finite-difference time-domain (FDTD) simulators. To achieve high performance of these computations, the parallel-processing power of a graphics processing unit was employed with the use of the OpenGL library. The method was integrated with the developed FDTD solver, providing approximately five-fold speedup of the material...
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An algorithm for enhancing macromodeling in finite element analysis of waveguide components
PublicationAn algorithm for enhancing the finite element method with local model order reduction is presented. The proposed technique can be used in fast frequency domain simulation of waveguide components and resonators. The local reduction process applied to cylindrical subregions is preceded by compression of the number of variables on its boundary. As a result,the finite element large system is converted into a very compact set of linear...
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Kontrola procesowa za pomocą technik czujnikowych nowych metod selektywnego oczyszczania biogazu ze związków uciążliwych zapachowo
PublicationW obecnym czasie dużą uwagę zwraca się na opracowanie efektywnej technologii oczyszczania biogazu do gazu wysokometanowego. Głównym celem rozprawy doktorskiej było opracowanie ekonomicznie opłacalnych absorbentów do efektywnego oczyszczania strumieni biogazu z substancji uciążliwych zapachowo. Procesy absorpcji fizycznej prowadzono z wykorzystaniem zaprojektowanych i otrzymanych dotąd jeszcze nie publikowanych sorbentów na bazie...
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A Machine Learning Approach for Estimating Overtime Allocation in Software Development Projects
PublicationOvertime planning in software projects has traditionally been approached with search-based multi-objective optimization algorithms. However, the explicit solutions produced by these algorithms often lack applicability and acceptance in the software industry due to their disregard for project managers' intuitive knowledge. This study presents a machine learning model that learns the preferred overtime allocation patterns from solutions...
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Arabinoxylans: A review on protocols for their recovery, functionalities and roles in food formulations
PublicationArabinoxylans (AXs) are compounds with high nutritional value and applicability, including prebiotics or supplementary ingredients, in food manufacturing industries. Unfortunately, the recovery of AXs may require advanced separation and integrated strategies. Here, an analysis of the emerging techniques to extract AXs from cereals and their by-products is discussed. This review covers distinct methods implemented over the last...
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An analysis of domain-based ship collision risk parameters
PublicationAccording to a lot of contemporary research on ship collision avoidance the classic approach parameters – distance at closest point of approach (DCPA) and time to the closest point of approach (TCPA) – are not sufficient for estimating ship collision risk and for planning evasive manoeuvres. Consequently new measures are introduced, often utilizing the concept of a ship domain. Their drawback, up to this point, was the lack of...
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Smart Innovation Engineering (SIE): Experience-Based Product Innovation System for Industry 4.0
PublicationThis paper presents a semi-automatic system capable of facilitating product innovation process. This system, known as Smart Innovation Engineering (SIE) system, helps in decision-making by using the explicit knowledge of formal decision events. The SIE system carries the promise to support the innovation processes of manufactured products in a quick and efficient way. It stores and reuses the past decisional events or sets of experiences...
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Estimation of fracture toughness and shear yield stress of orthotropic materials in cutting with rotating tools
PublicationThe cutting force is an energetic effect of splitting material, and might be considered from a point of view of modern fracture mechanics. Forecasting of the shear plane angle in cutting broaden possibilities for modelling of the cutting process even for thin uncut chips. Such mathematical model has been developed here for description of the orthotropic materials’ cutting on the base of fracture theory, and includes work of separation...
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Comparison of Traffic Flow Models with Real Traffic Data Based on a Quantitative Assessment
PublicationThe fundamental relationship of traffic flow and bivariate relations between speed and flow, speed and density, and flow and density are of great importance in transportation engineering. Fundamental relationship models may be applied to assess and forecast traffic conditions at uninterrupted traffic flow facilities. The objective of the article was to analyze and compare existing models of the fundamental relationship. To that...
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Shape-Based Pose Estimation of Robotic Surgical Instruments
PublicationWe describe a detector of robotic instrument parts in image-guided surgery. The detector consists of a huge ensemble of scale-variant and pose-dedicated, rigid appearance templates. The templates, which are equipped with pose-related keypoints and segmentation masks, allow for explicit pose estimation and segmentation of multiple end-effectors as well as fine-grained non-maximum suppression. We train the templates by grouping examples...
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Where Did Knowledge Management Go?: A Comprehensive Survey
PublicationKnowledge Management (KM) research outputs have been expanding exponentially in the past years, generating diversified topics, which lack integration and classification. It has been challenging for experts to classify KM because of its versatile open fields, and in our view, it contributes to the technocratic approach remaining behind the organizational approach. This paper highlights a way to classify KM publications through a...
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Electronic structure and rovibrational predissociation of the 2^1Π state in KLi
PublicationAdiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational...
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Flow Process Models for Pipeline Diagnosis
PublicationThis chapter examines the problem of modeling and parameterization of the transmission pipeline flow process. First, the base model for discrete time is presented, which is a reference for other developed models. Then, the diagonal approximation (AMDA) method is proposed, in which the tridiagonal sub-matrices of the recombination matrix are approximated by their diagonal counterparts, which allows for a simple determination of...
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Evolutionary algorithm and decisional DNA for multiple travelling salesman problem
PublicationIn the real world, it is common to face optimization problems that have two or more objectives that must be optimized at the same time, that are typically explained in different units, and are in conflict with one another. This paper presents a hybrid structure that combines set of experience knowledge structures (SOEKS) and evolutionary algorithms, NSGA-II (Non-dominated Sorting Genetic Algorithm II), to solve multiple optimization...
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Gemba Kaizen: Influencing individuals behavior for better - an approach to social marketing
PublicationThe idea of providing the Gemba Kaizen philosophy to a social level can benefit not only individuals, but the society as well. The Japanese philosophy for improvement or change for better may serve companies that are looking for increasing its value by quality management. The same principles when implemented in a society may improve quality of life of its inhabitants and help solving social problems. The use of social marketing...
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A reliable synthesis of discrete-time H-inf control. Part I: basic theorems and J-lossless conjugators
PublicationThe paper gives a basis for solving many problems of numerically reliable synthesis of sub-optimal discrete-time control in H-inf. The approach is based on J-lossless factorisation of the delta-domain chain-scattering description of continuous-time plants being controlled. Relevant properties of poles and zeroes of chain-scattering models are given. Necessary and sufficient conditions for the existence of stabilising J-lossless...
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ANALYSIS OF THE POSSIBILITIES OF HIGH SPEED SHAFT BEARING SYSTEM DURABILITY INCREASE
PublicationDuring the operation of wind turbines with a gearbox of traditional configuration, a high failure rate of high-speed shaft bearings is observed. Such a high failures frequency is not reflected in standard bearing durability calculation methods, which can be attributed to atypical failure mechanism. To avoid observed problems in the 1.5 MW wind turbine, the modification of the existing bearing system is proposed. Multiple options,...
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SSFR Test of Synchronous Machine for Different Saturation Levels using Finite-Element Method
PublicationIn this paper the StandStill Frequency Response characteristics (SSFR) of saturated synchronous generator (SG) have been calculated using Finite Element Method (FEM) analysis. In order to validate proposed approach for unsaturated conditions FEM simulation from Flux2D software has been compared with the measurements performed on the 10 kVA, 4- poles synchronous machine ELMOR GCe64a of salient rotor construction, equipped with a...
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Innovative Solutions in Surface Water Quality Monitoring
PublicationIn 2010 a project entitled "Integrated Support System for Management and Protection of Water Dam Reservoir (ZiZOZap)” was initiated, to aid solving water management problems on a river and dam reservoir formed on it. An innovative system of continuous monitoring was created, that encompassed selected physical and chemical parameters of river and lake waters in three chosen sites. This article presents a selection of results, that...
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DEEP CONVOLUTIONAL NEURAL NETWORKS AS A DECISION SUPPORT TOOL IN MEDICAL PROBLEMS – MALIGNANT MELANOMA CASE STUDY
PublicationThe paper presents utilization of one of the latest tool from the group of Machine learning techniques, namely Deep Convolutional Neural Networks (CNN), in process of decision making in selected medical problems. After the survey of the most successful applications of CNN in solving medical problems, the paper focuses on the very difficult problem of automatic analyses of the skin lesions. The authors propose the CNN structure...
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River flow simulation based on the HEC-RAS system
PublicationThis work considers the problem of river floods, and presents a computer solution that can be used to predict such a threat. The basic tool, called Hydrologic Engineering Centers for River Analysis System (HEC-RAS), and created by the US Army Corps of Engineering, is well developed; and the models created in the system HEC-RAS are quite realistic. For the purpose of solving practical national flood problems, simplified static and...
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River Flow Simulation Based on the HEC-RAS System
PublicationThis work considers the problem of river floods, and presents a computer solution that can be used to predict such a threat. The basic tool, called Hydrologic Engineering Centers for River Analysis System (HEC-RAS), and created by the US Army Corps of Engineering, is well developed; and the models created in the system HEC-RAS are quite realistic. For the purpose of solving practical national flood problems, simplified static and...
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Simulation studies into quayside transport and storage yard operations in container terminals
PublicationThe focus of the paper is on quayside transport and storage yard operations in the sea container terminals. Developed algorithms for solving the issues of load handling and storage space allocation have been applied in the frame of adopted simulation model. The criteria chosen for decision making involved the total makespan of vessel unloading and the utilisation levels of the transportation trucks. Recommendations for unloading...
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The preferable ways of decision-making in IT teams
PublicationSoftware development team collaboration requires various decisions regarding essential aspects of a project’s progress. General and particular decision-making models are considered, and their main aspects such as team types, problem solving categories, and decision-making ways are analyzed. The research concerns representative groups of IT specialists and their preferences in decision-making are investigated. Four possible cases were...
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Determination of energy-transfer distributions in ionizing ion-molecule collisions
PublicationThe main objective of this study is to determine the energy transfer occuring in ion-molecule collisions. In order to solve this problem, we followed two approaches; the first one by validating a purely experimental method and the second one by testing a new theoretical model M3C (Microcanonical Metropolis Monte Carlo).
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Numerical modeling of the combustion in a lab-scale pulverized-coal fired combustion chamber
PublicationThis work presents results of numerical modeling of the combustion process inside a lab-scale drop-tube chamber, designed to investigate the slagging properties of the flue ashes, created through the solid fuel firing. Interaction between turbulence and chemistry is accounted by use of probability density function (PDF). FLUENT inputs for non-premixed combustion chemistry modeling are defined. A discrete second phase of the coal...