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Safety assessment of ships in damaged conditions by the risk-based method. Assessment of damaged ship performance using the CFD modeling
PublikacjaW pracy przedstawiono aktualny stan badań w zakresie oceny bezpieczeństwa statków w stanie uszkodzonym. Przedstawiono wybrane elementy metody oceny bezpieczeństwa statków w stanie uszkodzonym opartej na analizie ryzyka. Przedstawiono istotę oceny zachowania się statku w stanie uszkodzonym i oceny ryzyka w proponowanej metodzie. Przedstawiono elementy modelowania zachowania się statku w stanie uszkodzonym przy użyciu metody numerycznej...
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Modeling external carbon addition in combined N-P activated sludge systems with an extension of the IWA Activated Sludge Models
PublikacjaThe aim of this study was to expand the IWA Activated Sludge Model No. 2d (ASM2d) to account for a newly defined readily biodegradable substrate that can be consumed by polyphosphate accumulating organisms (PAOs) under anoxic and aerobic conditions, but not under anaerobic conditions. The model change was to add a new substrate component and process terms for its use by PAOs and other heterotrophic bacteria under anoxic and aerobic...
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Modeling external carbon addition in combined N-P activated sludge systems with an extension of the IWA Activated Sludge Models
PublikacjaThe aim of this study was to expand the IWA Activated Sludge Model No. 2d (ASM2d) to account for a newly defined readily biodegradable substrate that can be consumed by polyphosphate accumulating organisms (PAOs) under anoxic and aerobic conditions, but not under anaerobic conditions. The model change was to add a new substrate component and process terms for its use by PAOs and other heterotrophic bacteria under anoxic and aerobic...
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The impact of precipitation and external carbon source addition on biological nutrient removal in activated sludge systems - experimentalinvestigation and mathematical modeling
PublikacjaThe aim of this study was to determine the effects of chemical precipitation and addition of external carbonsources on the denitrification capability and enhanced biological phosphorus removal (EBPR) interactions atthe 'Wschod' WWTP (600,000 PE) in Gdansk (northern Poland). For this purpose, different kinds of batch experimentswere carried out with the settled wastewater (without pretreatment and after coagulation-flocculation)and...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublikacjaNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Modeling the impact of discretizing rotor angular position on computation of field-oriented current components in high speed electric drives
PublikacjaModern drives consist of alternating current electric motors, and the field-oriented control (FOC) of such motors enables fast, precise, and robust regulation of a drive's mechanical variables such as torque, speed, and position. The control algorithm, implemented in a microprocessor, requires feedback from motor currents, and the quality of this feedback is essential to a drive's control properties. Motor phase currents are sampled...
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Modeling of patterns of shear zones during granular flow in silos using uncoupled ALE-formulation and non-local hypoplasticity
PublikacjaW artykule przedstawiono wyniki numerycznej analizy lokalizacji odkształceń w materiałach granulowanych podczas przepływu w silosach. Obliczenia wykonano przy zastosowaniu metody elementów skończonych w podejściu ALE i mikropolarnego modelu hipoplastycznego. Pokazano wpływ szorstkości ścian silosu i zagęszczenia materiału sypkiego na typ lokalizacji.
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Results of modeling of pharmaceuticals mixtures toxicity with deviation ratio and best-fit functions models using Saccharomyces cerevisiae yeast as model organism
Dane BadawczeThe research was concerned with verifying the impact of binary mixtures of nine pharmaceuticals against a selected organism, i.e., the yeast Saccharomyces cerevisiae. S cerevisiae is used as a model organism in the monitoring of endocrine disruptors in environmental and reference samples in Xenometrix® systems - XenoScreen®. Tested pharmaceuticals,...
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Results of implementation of Feed Forward Neural Networks for modeling of heat transfer coefficient during flow condensation for low and high values of saturation temperature
Dane BadawczeThis database present results of implementation of Feed Forward Neural Networks for modeling of heat transfer coefficient during flow condensation for low and high values of saturation temperature. Databse contain one table and 7 figures.
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Low-Cost and Highly-Accurate Behavioral Modeling of Antenna Structures by Means of Knowledge-Based Domain-Constrained Deep Learning Surrogates
PublikacjaThe awareness and practical benefits of behavioral modeling methods have been steadily growing in the antenna engineering community over the last decade or so. Undoubtedly, the most important advantage thereof is a possibility of a dramatic reduction of computational expenses associated with computer-aided design procedures, especially those relying on full-wave electromagnetic (EM) simulations. In particular, the employment of...
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Cost-Efficient Surrogate Modeling of High-Frequency Structures Using Nested Kriging with Automated Adjustment of Model Domain Lateral Dimensions
PublikacjaSurrogate models are becoming popular tools of choice in mitigating issues related to the excessive cost of electromagnetic (EM)-driven design of high-frequency structures. Among available techniques, approximation modeling is by far the most popular due to its versatility. In particular, the surrogates are exclusively based on the sampled simulation data with no need to involve engineering insight or problem-specific knowledge....
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GIS-based hydrodynamic modeling for urban flood mitigation in fast-growing regions: a case study of Erbil, Kurdistan Region of Iraq
PublikacjaFloods threaten urban infrastructure, especially in residential neighborhoods and fast-growing regions. Flood hydrodynamic modeling helps identify flood-prone locations and improve mitigation plans' resilience. Urban floods pose special issues due to changing land cover and a lack of raw data. Using a GIS-based modeling interface, input files for the hydrodynamic model were developed. The physical basin's properties were identified...
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New insights into modeling two-step nitrification in activated sludge systems – The effects of initial biomass concentrations, comammox and heterotrophic activities
PublikacjaIn this study, the conventional two-step nitrification model was extended with complete ammonia oxidation (comammox) and heterotrophic denitrification on soluble microbial products. The data for model calibration/validation were collected at four long-term washout experiments when the solid retention time (SRT) and hydraulic retention time (HRT) were progressively reduced from 4 d to 1 d, with mixed liquor suspended solids (MLSS)...
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Effect of Pin Shape on Thermal History of Aluminum-Steel Friction Stir Welded Joint: Computational Fluid Dynamic Modeling and Validation
PublikacjaThis article studied the effects of pin angle on heat generation and temperature distribution during friction stir welding (FSW) of AA1100 aluminum alloy and St-14 low carbon steel. A validated computational fluid dynamics (CFD) model was implemented to simulate the FSW process. Scanning electron microscopy (SEM) was employed in order to investigate internal materials’ flow. Simulation results revealed that the mechanical work...
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Effects of FSW Tool Plunge Depth on Properties of an Al-Mg-Si Alloy T-Joint: Thermomechanical Modeling and Experimental Evaluation
PublikacjaOne of the main challenging issues in friction stir welding (FSW) of stiffened structures is maximizing skin and flange mixing. Among the various parameters in FSW that can affect the quality of mixing between skin and flange is tool plunge depth (TPD). In this research, the effects of TPD during FSW of an Al-Mg-Si alloy T-joint are investigated. The computational fluid dynamics (CFD) method can help understand TPD effects on FSW...
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Imidazolidine-4-one derivatives in the search for novel chemosensitizers of Staphylococcus aureus MRSA: Synthesis, biological evaluation and molecular modeling studies
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Conducted emi identification in power electronic converters : modeling of EMI generation and propagation using circuit simulation and wiener filtering methods.
PublikacjaThis work presents the circuit simulations and the conventional signal processing technique (Wiener filtering) in order to reconstruct conducted ElectroMagnetic Interferences (EMI), generated and propagated in power electronics converters. In the simulation study, the most accurate presently available models of components of circuit have been used and improved. The proposed Wiener filtering method allows to identifying the transfer...
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Screening of potential inhibitors for COVID-19 main protease from phytoconstituents of Tectona grandis Linn: application of molecular modeling studies
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Towards application of uncertainty quantification procedure combined with experimental procedure for assessment of the accuracy of the DEM approach dedicated for granular flow modeling
PublikacjaThere is a high demand for accurate and fast numerical models for dense granular flows found in many industrial applications. Nevertheless, before numerical model can be used its need to be always validated against experimental data. During the validation, it is important to consider how the measurement data sets, as well as the numerical models, are affected by errors and uncertainties. In this study, the uncertainty quantification...
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Rigid Finite Element Modeling for Identification of Vibrations in Elastic in Elastic Rod Driven by a DC-motor Suplied from a Thyristor Rectifier
PublikacjaRozdział dotyczy analizy numerycznej układu elektromechanicznego. Układ składa się z silnika zasilanego z jednopołówkowego prostownika tysystorowego i napędzanego tym silnikiem wirującego pręta. Celem obliczeń jest określenie postaci i wielkości drgań pręta, jeśli uwzględniamy jego elastyczność. Dyskretna struktura modelu to łańcuch wielomasowy ciał - sztywnych ciał połączonych bezmasowymi węzłami. Autorzy obliczyli zachowanie...
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Spectral reflectance modeling of ZnO layers made with Atomic Layer Deposition for application in optical fiber Fabry-Perot interferometric sensors
PublikacjaSuitability of zinc oxide (ZnO) layers grown using Atomic Layer Deposition for operation in optical-fiber extrinsic Fabry-Perot sensors is investigated using a numerical model. Reflectance spectra obtained using the developed model indicate that the application of these layers in optical-fiber extrinsic Fabry-Perot sensors is difficult as it may require a source whose spectrum width is about 300 nm. A series of ZnO layers grown...
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The impact of precipitation and external carbon source addition on biological nutrient removal in activated sludge systems – experimental investigation and mathematical modeling
PublikacjaThe aim of this study was to determine the effects of chemical precipitation and addition of external carbonsources on the denitrification capability and enhanced biological phosphorus removal (EBPR) interactions atthe ‘Wschod’ WWTP (600,000 PE) in Gdansk (northern Poland). For this purpose, different kinds of batch experimentswere carried out with the settled wastewater (without pretreatment and after coagulation-flocculation)and...
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Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems
PublikacjaThis work focuses on determining the influence of both ionic liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se) values of the system. ILs consisting...
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Metabolic activity of tree saps of different origin towards cultured human cells in the light of grade correspondence analysis and multiple regression modeling
PublikacjaTree saps are nourishing biological media commonly used for beverage and syrup production. Although the nutritional aspect of tree saps is widely acknowledged, the exact relationship between the sap composition, origin, and effect on the metabolic rate of human cells is still elusive. Thus, we collected saps from seven different tree species and conducted composition-activity analysis. Saps from trees of Betulaceae, but not from...
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Image-based numerical modeling of the tensile deformation behavior and mechanical properties of additive manufactured Ti–6Al–4V diamond lattice structures
PublikacjaThis work concerns the numerical modeling of the deformation process and mechanical properties of structures obtained by the additive method laser power bed fusion (LPBF). The investigation uses diamond structures of Ti–6Al–4V titanium implantation alloy with various relative densities. To model the process of tensile deformation of the materials, geometric models were used, mapping the realistic shape of the examined structures....
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Application of different building representation techniques in HEC-RAS 2-D for urban flood modeling using the Toce River experimental case
PublikacjaThis paper presents the impact of the choice of building representation techniques and hydrodynamic models on urban flood simulations using HEC-RAS 2-D for the Toce River physical model. To this end, eight numerical models based on previous laboratory experiments were prepared to simulate unsteady urban flooding on each side of building units. Two simplified building layouts (aligned and staggered) were examined, where models were...
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Modeling of medium flow processes in transportation pipelines - the synthesis of their state-space models and the analysis of the mathematical properties of the models for leak detection purposes
PublikacjaThe dissertation concerns the issue of modeling the pipeline flow process under incompressible and isothermal conditions, with a target application to the leak detection and isolation systems. First, an introduction to the model-based process diagnostics is provided, where its basic terminology, tools, and methods are described. In the following chapter, a review of the state of the art in the field of leak detection and isolation...
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Experimental investigations and damage growth modeling of EN‐AW 2024 aluminum alloy under LCF loading accounting creep pre‐deformation
PublikacjaThis article presents the results of experimental tests of creep rupture and of low-cycle fatigue (LCF) of EN-AW 2024 aluminum alloy devoid of damage and having preliminary damage. The preliminary damage was dealt in the process of creep at elevated temperature 100C, 200C, and 300C until achievement of two different strain values at each temperature. Samples with preliminary damage were subjected to fatigue tests at room temperature....
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Modeling nitrous oxide production by a denitrifying-enhancedbiologically phosphorus removing (EBPR) activated sludge in thepresence of different carbon sources and electron acceptors
PublikacjaIn this study, the IWA Activated Sludge Model No. 2d (ASM2d) was expanded to identify the most important mechanisms leading to the anoxic nitrous oxide (N2O) production in the combined nitrogen (N) and phosphorus (P) removal activated sludge systems. The new model adopted a three-stage denitrification concept and was evaluated against the measured data from one/two-phase batch experiments carried out with activated sludge withdrawn...
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Modeling the economic dependence between town development policy and increasing energy effectiveness with neural networks. Case study: The town of Zielona Góra
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Behawioralne modelowanie i symulacja tranzystorów IGBT w układach energoelektronicznych = Behavioural modeling and simulation of IGBT transistors in power electronics systems
PublikacjaW referacie przedstawiono rezultaty prac nad modelem tranzystora bipolarnego z izolowaną bramką (IGBT), przydatnym w symulacjach układów energoelektronicznych wymagających odwzorowania zarówno stanów ustalonych jak i dynamicznych przy przełączaniu. Rozważono behawioralny model IGBT o reprezentacji za pomocą równań stanu przy wykorzystaniu katalogowych charakterystyk statycznych oraz nieliniowych aproksymacji pojemności pasożytniczych....
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Modelowanie przepływu wód podziemnych w strefie brzegowej morza - możliwości prognozowania = Groundwater flow modeling in the coastline area - prediction possibilities
PublikacjaSpecyficzne warunki występowania wód podziemnych w strefie brzegowej morza sprawiają, że ich eksploatacja jest sprawą złożoną i powinna być weryfikowana na modelu numerycznym. Zasadniczym zagrożeniem jest ingresja słonych wód morskich, która może być wzbudzona eksploatacją. Innym czynnikiem, który może przyczynić się do ingresji wód słonych do warstwy wodonośnej może być podniesienie się poziomu morza. W pracy przedstawiono wyniki...
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Synthesis and application of biomass-derived magnetic biochar catalyst for simultaneous esterification and trans-esterification of waste cooking oil into biodiesel: modeling and optimization
PublikacjaThis work created, characterized, and used a magnetic biochar catalyst that is both eco-friendly and very effective. Sugarcane bagasse was selected as primary raw material for catalyst preparation, because it is renewable and ecofriendly biomass. Cata- lyst created by doping sugarcane bagasse biochar with magnetic material in the form of (FeSO 4 ·7H 2 O). Thermogravimetric Analysis (TGA) and Fourier Transform Infrared spectroscopy...
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Modeling and Accuracy Assessment of Determining the Coastline Course Using Geodetic, Photogrammetric and Satellite Measurement Methods: Case Study in Gdynia Beach in Poland
PublikacjaThe coastal environment represents a resource from both a natural and economic point of view, but it is subject to continuous transformations due to climate change, human activities, and natural risks. Remote sensing techniques have enormous potential in monitoring coastal areas. However, one of the main tasks is accurately identifying the boundary between waterbodies such as oceans, seas, lakes or rivers, and the land surface....
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Application of Feed Forward Neural Networks for Modeling of Heat Transfer Coefficient During Flow Condensation for Low and High Values of Saturation Temperatur
PublikacjaMost of the literature models for condensation heat transfer prediction are based on specific experimental parameters and are not general in nature for applications to fluids and non-experimental thermodynamic conditions. Nearly all correlations are created to predict data in normal HVAC conditions below 40°C. High temperature heat pumps operate at much higher parameters. This paper aims to create a general model for the calculation...
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Modeling the Effect of External Carbon Source Addition under Different Electron Acceptor Conditions in Biological Nutrient Removal Activated Sludge Systems
Publikacjahe aim of this study was to expand the International Water Association Activated Sludge Model No. 2d (ASM2d) to predict the aerobic/anoxic behavior of polyphosphate accumulating organisms (PAOs) and “ordinary” heterotrophs in the presence of different external carbon sources and electron acceptors. The following new aspects were considered: (1) a new type of the readily biodegradable substrate, not available for the anaerobic activity...
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Modeling of Cardiac Component of Subarachnoid Space Changes in Apnoea Resulting as a Function of Blood Pressure and Blood Flow Parameters - Two Mechanizm of Regulation
PublikacjaExperiments were performed in a group of 19 healthy, non-smoking volunteers. The experiment consisted of three apnoeas, sequentially: 30 s apnoea, 60 s apnoea and maximal, that could be done, apnoea. The breath-hold was separated for 5 minutes rest. The following parameters were measured and obtained for further analysis: blood parameters, artery diameter of the internal carotid artery, end-tidal CO2 in expired air, the cardiac...
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IFIP WG8.1 Working Conference on the Practice of Enterprise Modeling
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International Conference on Simulation and Modeling Methodologies, Technologies and Applications
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CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES
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Accurate Modeling of Frequency Selective Surfaces Using Fully-Connected Regression Model with Automated Architecture Determination and Parameter Selection Based on Bayesian Optimization
PublikacjaSurrogate modeling has become an important tool in the design of high-frequency structures. Although full-wave electromagnetic (EM) simulation tools provide an accurate account for the circuit characteristics and performance, they entail considerable computational expenditures. Replacing EM analysis by fast surrogates provides a way to accelerate the design procedures. Unfortunately, modeling of microwave passives is a challenging...
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Urban flash flood hazard identification and assessment applying geospatial techniques and hydrodynamic modeling; Erbil city case study, Kurdistan Region of Iraq
PublikacjaThis dissertation aims to investigate the factors behind flash flooding in Erbil's central district, located in the Kurdistan Region of Iraq, and develop a methodology for assessing flood hazards in the city, despite limited data accessibility. In this thesis, each factor was investigated, including analyzing extreme precipitation events in the last two decades, including their spatial and temporal distribution of rainfall, intensity,...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublikacjaOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Particle swarm optimization–artificial neural network modeling and optimization of leachable zinc from flour samples by miniaturized homogenous liquid–liquid microextraction
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New aspects in assessment of changes in width of subarachnoid space with near-infrared transillumination/backscattering sounding, part 1: Monte Carlo numerical modeling
PublikacjaW pracy wykorzystano zmodyfikowaną metodę Monte Carlo do numerycznego modelowania propagacji promieniowania z zakresu bliskiej podczerwieni w warstwach anatomicznych głowy. Badano efekt zmian szerokości warstwy podpajęczynówkowej pod wpływem tętna na natężenie promieniowania wstecznie rozpraszanego. Przeprowadzone obliczenia pokazały, że możliwe jest monitorowanie zmian tej szerokości na podstawie pomiarów transmisji promieniowania...
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Chemometric modeling of aquatic toxicity of contaminants of emerging concern (CECs) in Dugesia japonica and its interspecies correlation with daphnia and fish: QSTR and QSTTR approaches
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Modeling of Performance And Safety of a Multi-Task Unmanned Autonomous Maritime Vehicle / Modelowanie Ruchu i Bezpieczeństwa Wielozadaniowego Bezzałogowego Autonomicznego Pojazdu Wodnego
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Least absolute shrinkage and selection operator and dimensionality reduction techniques in quantitative structure retention relationship modeling of retention in hydrophilic interaction liquid chromatography
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Modelowanie i symulacja zaburzeń przewodzonych z zastosowaniem programów Saber i TCad = Modeling and simulation of conducted emissions with TCad and Saber programs
PublikacjaPrzedstawiono symulacyjne badania porównawcze w zakresie kompatybilności elektromagnetycznej EMC modelu obwodowego przetwornicy DC-DC podwyższającej napięcie. Wskazano na specyfikę modelowania wynikającą z potrzeby przewidywania propagacji zaburzeń przewodzonych EMI w szerokim zakresie częstotliwości. Wyznaczono model układu dla symulatora Saber i porównano pomiary charakterystyki widma EMI z wynikami otrzymanymi z symulacji. Zbadano...
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Application of chemometric modeling for ionic liquid-based ultrasonic-assisted dispersive liquid-liquid microextraction: Analysis of fosetyl-aluminum in fruit and vegetable samples
PublikacjaThis manuscript presents a new method for selective extraction and determination of fosetyl-aluminum in fruits and vegetable samples based on ultrasonic-assisted dispersive liquid-liquid microextraction method using ionic liquids (IL-UA-DLLME). A UV-Visible spectrophotometer was used for detection and quantification. Plants used for sample collection were grown under controlled conditions in a greenhouse. Central composite design...
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Modeling of performance and safety of a multi-task unmanned autonomous maritime vehicle = Modelowanie ruchu i bezpieczeństwa wielozadaniowego bezzałogowego autonomicznego pojazdu wodnego
PublikacjaAt the beginning of the paper the aim of research is presented. Then the method is introduced. Next, the unmanned autonomous maritime vehicle is briefly described. The following chapter concerns a model of vehicle performance including the ballasting and motion. Some information on an integrated steering, positioning and stabilization system of the vehicle is briefly presented in the paper. Such the system enables to obtain a fully...
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Modeling Methodologies for the Environment EE Msc sem. II r.a. 23/24
Kursy OnlineZrozumienie procesów które mają wpływ na migrację i przemiany zanieczyszczeń w środowisku (ze szczególnym uwzględnieniem wód powierzchniowych). Zajęcia dotyczą podstaw i zasad budowy modeli jakości wody oraz służą pokazaniu jak te modele mogą być wykorzystywane do rozwiązywania problemów w inżynierii środowiska.
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Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19
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Modelowanie procesów oscylacyjnych w układach z membraną ciekłą i kationowym surfaktanetm = Modeling of oscillation processes in systems with liquid membrane and cationic surfactant
PublikacjaBadano mechanizm oscylacji róznicy potencjału elektrycznego między fazami wodnymi trójfazowego układu z membraną ciekłą zawierającą kwas pikrynowy rozpuszcony w nitrobenzenie. Wodna faza donorowa zawierała kationowy surfaktant (bromek heksadecylotrimetyloamoniowy) i etanol. Faza akceptorowa składała się z wodnego roztworu sacharozy. Mechanizm sugeruje, że gwałtowna adsorpcja i desorpcja surfaktantu na granicy fazy akceptorowej...
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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and Hβ protons
PublikacjaA method for the estimation of coordinates of atoms in proteins from coarse-grained geometry by simple analytical formulas (ESCASA), for use in nuclear-magnetic-resonance (NMR) data-assisted coarse-grained simulations of proteins is proposed. In this paper, the formulas for the backbone Hα and amide (HN) protons, and the side-chain Hβ protons, given the Cα-trace, have been derived and parameterized, by using the interproton distances...
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Exploiting the S4–S5 Specificity of Human Neutrophil Proteinase 3 to Improve the Potency of Peptidyl Di(chlorophenyl)-phosphonate Ester Inhibitors: A Kinetic and Molecular Modeling Analysis
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Adsorption of lead (Pb-II) using CaO-NPs synthesized by solgel process from hen eggshell: Response surface methodology for modeling, optimization and kinetic studies
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Bond graph modeling of the new generation engine cooling systems = Zastosowanie metody grafów wiązań do modelowania nowej generacji układów chłodzenia silników spalinowych
PublikacjaW referacie szczegółowo opisano modele wymiany ciepła i przepływów w układzie chłodzenia. Metoda grafów wiązań okazała się szczególnie użyteczną dla modelowania skomplikowanych systemów energetycznych o różnych postaciach energii. Jako przykładu użyto obiegu chłodzenia silnika badawczego na hamowni silnikowej.
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Modeling and control of a redundantly actuated variable mass 3RRR planar manipulator controlled by a model-based feedforward and a model-based-proportional-derivative feedforward–feedback controller
PublikacjaIn the paper, dynamics of a complex mechatronics system is considered. A redundantly actuated planar manipulator is the base of the mechanical part of it. It is a 3RRR 1 platform based parallel manipulator. To control its trajectory, a model-based feedforward controller is employed. Three aspects are fundamental in the presented investigations. The first focus is on development of an accurate numerical model used to solve the inverse...
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International Journal of Computational Bioinformatics and In Silico Modeling
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Ionic liquid-assisted sol-gel synthesis of Fe2O3-TiO2 for enhanced photocatalytic degradation of bisphenol a under UV illumination: Modeling and optimization using response surface methodology
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Modeling and optimizing the removal of cadmium by Sinapis alba L. from contaminated soil via Response Surface Methodology and Artificial Neural Networks during assisted phytoremediation with sewage sludge
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Measurement and Modeling of Computer Systems (ACM SIG on Computer and Communications Metrics and Performance)
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Modeling of the alcohol dehydrogenase active site. Two different modes of alcohol binding in crystals of zinc and cadmium tri-tert-butoxysilanethiolates evidenced by X-ray diffraction and solid state vibrational spectroscopy
PublikacjaOpisano syntezę, struktury cząsteczkowe oraz widma FT-IR, 1H. 13C, 29Si, 113Cd NMR dziesięciu nowych, mieszanoligandowych kompleksów cynku i kadmu z ligandem tri-tert-butoksysilanotiolanowym i pochodnymi imidazolu. Za pomocą rentgenowskiej analizy strukturalnej i spektroskopii w podczerwieni udokumentowano dwa różne sposoby wiązania etanolu i metanolu w kryształach tych związków. Opisane kompleksy stanowią modele miejsca aktywnego...
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Optimization and Modeling of Cr (VI) Removal from Tannery Wastewater onto Activated Carbon Prepared from Coffee Husk and Sulfuric Acid (H2SO4) as Activating Agent by Using Central Composite Design (CCD)
PublikacjaThe primary goal of this research is to lower the hexavalent chromium (Cr (VI)) concentration that has occurred from the growth of the tannery industry. As a result, the potential for heavy metal concentration is increasing day by day. Industrial effluent containing Cr (VI) contributes significantly to water pollution. Chromium hexavalent ion (Cr (VI)) in wastewater is extremely hazardous to the environment. It is critical to address...
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Numerical modelings of ultrashort pulse propagation and conical emission in multimode optical fibers
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Novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(1,3,5-triazin-2-ylamino)guanidine derivatives: Inhibition of human carbonic anhydrase cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII, anticancer activity, and molecular modeling studies
PublikacjaA series of novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(6-substituted-4-chloro-1,3,5-triazin-2-ylamino)guanidine derivatives 9–20 have been synthesized by substitution of chlorine atom at the 1,3,5-triazine ring in compounds 5–8 with 3- or 4-aminobenzenesulfonamide and 4-(aminomethyl)benzenesulfonamide hydrochloride. All the synthesized compounds were evaluated for their inhibitory activity toward hCA I, II,...
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublikacjaIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation
PublikacjaIn this paper droplet evaporative crystallization of salicylic acid (SA) and acetylsalicylic acid (ASA) crystals on different surfaces, such as glass, polyvinyl alcohol (PVA), and paraffin was studied. The obtained crystals were analyzed using powder X-ray diffraction (PXRD) technique. In order to better understand the effect of the surface on evaporative crystallization, crystals deposited on glass were scraped off. Moreover,...
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Exploring the cocrystallization potential of urea and benzamide
PublikacjaThe cocrystallization landscape of benzamide and urea interacting with aliphatic and aromatic carboxylic acids was studied both experimentally and theoretically. Ten new cocrystals of benzamide were synthesized using an oriented samples approach via a fast dropped evaporation technique. Information about types of known bi-component cocrystals augmented with knowledge of simple binary eutectic mixtures was used for the analysis...
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Optimal Distribution of the Nonoverlapping Conducting Disks
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Conductivity of Fibre Composites with Fractures on the Boundary of Inclusions
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Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether)
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R&D in a post centrally-planned economy: The macroeconomic effects in Poland
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Instability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation
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Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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A hypothesis for GPCR activation
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Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity
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Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
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Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films
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A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions
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A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low‐Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United‐Residue Force Field
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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Binding free energy of selected anticancer compounds to DNA - theoreticalcalculations
PublikacjaPraca dotyczy swobodnej energii wiązania z DNA trzech związków o działaniu przeciwnowotworowym (mitoksantronu i dwóch pochodnych pirymidoakrydyny). Obliczenia wykorzystywały metody Poissona-Boltzmanna (udział elektrostatyczny) i metody SASA (udział nieelektrostatyczny). W wyniku badań zaproponowano struktury kompleksów jakie tworzą badane ligandy z DNA.
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A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications
PublikacjaWe studied the electronic and magnetic properties of wurtzite GaN (w-GaN) doped with different concentrations of the 4d transition metal ions Nb, Mo, and Ru. We incorporated spin-polarized plane-wave density functional theory within an ultrasoft pseudopotential formalism. The 4d transition metals were doped at different geometrical sites to determine the geometry with the lowest total energy and the one that induced the largest...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublikacjaThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublikacjaParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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The effective elastic properties of human trabecular bone may be approximated using micro-finite element analyses of embedded volume elements.
PublikacjaBoundary conditions (BCs) and sample size affect the measured elastic properties of cancellous bone. Samples too small to be representative appear stiffer under kinematic uniform BCs (KUBCs) than under periodicity-compatible mixed uniform BCs (PMUBCs). To avoid those effects, we propose to determine the effective properties of trabecular bone using an embedded configuration. Cubic samples of various sizes (2.63, 5.29, 7.96, 10.58...
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Modeling of flow phenomena on the mould plastic interface associated withpolymer injection. Trends Production Technol.**2002 Bd 3 s. 122-137, 11 rys Proceedings of the International Colloquium on Production Science. Gdańsk, April 15th 2002. Ed. D. Spaht. Modelowanie zjawisk zachodzących podczas wtrysku w strefie tworzywo-forma.
PublikacjaPodczas wtrysku występują w warstwie tworzywa przy ściance formy zjawiska,które są źródłem wad. Opisano powyższe zjawiska oraz zaprezentowano model zachowania się tworzywa w strefie przyściennej z wykorzystaniem symulacji komputerowej procesu wtrysku. Symulację wykonano na komputerach CI TASK przyuzyciu programu FIDAP. Ponadto przedstawiono wyniki badań doświadczalnych w postaci fotografii i profilogramów powierzchni, które...
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Evaluation of Eucalyptus leaves as an adsorbent for decolorization of Methyl Violet (2B) dye in contaminated waters: Thermodynamic and Kinetics model
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Isomerization and Decomposition of 2-Methylfuran with External Forces
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Free Energies of the Disassembly of Viral Capsids from a Multiscale Molecular Simulation Approach
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Use of Restraints from Consensus Fragments of Multiple Server Models To Enhance Protein-Structure Prediction Capability of the UNRES Force Field
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A Maximum-Likelihood Approach to Force-Field Calibration
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Improved Consensus-Fragment Selection in Template-Assisted Prediction of Protein Structures with the UNRES Force Field in CASP13
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Role of Glycosaminoglycans in Procathepsin B Maturation: Molecular Mechanism Elucidated by a Computational Study
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Role of Oligosaccharide Chain Polarity in Protein–Glycosaminoglycan Interactions
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