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Wyniki wyszukiwania dla: molecular dynamic simulation
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Simulation studies of process flow with in-line part inspection in machining cells
PublikacjaRozwinięto koncepcję zintegrowanego planowania i sterowania przebiegiem procesu w zrobotyzowanym elastycznym gnieździe obróbkowym (EGO)z maszyną współrzędnościową, realizującą funkcje pomiaru i kontroli wytwarzanych przedmiotów. Analizowano współzależności heurystycznych planów kontroli oraz stosowanych algorytmów szeregowania operacji procesów technologicznych wg określonych scenariuszy, z zastosowaniem programowalnych modeli...
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Accurate simulation-driven modeling and design optimization of compact microwave structures
PublikacjaCost efficient design optimization of microwave structures requires availability of fast yet reliable replacement models so that multiple evaluations of the structure at hand can be executed in reasonable timeframe. Direct utilization of full-wave electromagnetic (EM) simulations is often prohibitive. On the other hand, accurate data-driven modeling normally requires a very large number of training points and it is virtually infeasible...
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Vibration surveillance supported by Hardware-In-the-Loop Simulation in milling flexible workpieces
PublikacjaW artykule przedstawiono nowoczesne podejście do problemu minimalizacji poziomu drgań podczas frezowania szybkościowego elementów podatnych. Do analizy dynamicznej procesu skrawania zastosowano niestacjonarny model opisany we współrzędnych hybrydowych. Na tej podstawie, przy wykorzystaniu energetycznego wskaźnika jakości wyprowadzono opis sygnału sterującego. Sygnał ten jest następnie stosowany do aktywnej redukcji drgań przedmiotu...
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Book review: Simulation-Driven Design Optimisation and Modelling for Microwave Engineering
PublikacjaCelem książki jest przedstawienie aktualnego stanu badań dotyczących projektowania układów mikrofalowych poprzez modelowanie i optymalizacje wspomagane symulacjami elektromagnetycznymi. Grupa międzynarodowych ekspertów zajmujących się rożnymi aspektami komputerowo wspomaganego projektowania układów mikrofalowych, podsumowuje i dokonuje przeglądu ostatnich osiągnięć w tej dziedzinie oraz przedstawia szereg praktycznych zastosowań....
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The finite-difference simulation of x-rays propagation through a system of lenses
PublikacjaThe propagation of X-ray waves through an optical system consisting of 33 aluminum X-ray refractive lenses is considered. For solving the problem, a finite-difference method is suggested and investigated. It is shown that very small steps of the difference grid are necessary for reliable computation of propagation of X-ray waves through the system of lenses. It is shown that the wave phase is a function very quickly increasing...
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Rapid multi-objective simulation-driven design of compact microwave circuits
PublikacjaA methodology for rapid multi-objective design of compact microwave circuits is proposed. Our approach exploits point-by-point Pareto set identification using surrogate-based optimization techniques, auxiliary equivalent circuit models, and space mapping as the major model correction method. The proposed technique is illustrated and validated through the design of a compact rat-race coupler. A set of ten designs being trade-offs...
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The Simulation of Activated Sludge System for Optimization of Predictive Aeration at Large WWTP
PublikacjaEffective use of biodegradable substrates as an internal carbon sources (ICS) for denitrification and EBPR and predicting performance of aeration systems during nitrification in activated sludge bioreactors, may be useful in realization the sustainable development by potentially saving energy consumption at WWTPs. A large number of WWTPs use activated sludge systems with an integrated removal of carbon, nitrogen and phosphorus...
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Fast simulation-driven design optimization of UWB band-notch antennas
PublikacjaIn this letter, a simple yet reliable and automated methodology for rapid design optimization of ultra-wideband (UWB) band-notch antennas is presented. Our approach is a two-stage procedure with the first stage focused on the design of the antenna itself, and the secondstage aiming at identification of the appropriate dimensions of the resonator with the purpose of allocating the band-notch in the desired frequency range. For the...
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Knowledge-Based Virtual Modeling and Simulation of Manufacturing Processes for Industry 4.0
PublikacjaABSTRACT Industry 4.0 aims at providing a digital representation of a production landscape, but the challenges in building, maintaining, optimizing, and evolving digital models in inter-organizational production chains have not been identified yet in a systematic manner. In this paper, various Industry 4.0 research and technical challenges are addressed, and their present scenario is discussed. Moreover, in this article, the novel...
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An application of simulation model of fuel consumption in diagnostic system of wheeled tractors
PublikacjaAn application of computer controlled fuel injection systems in vehicle engines and growing demands concerning toxic substances emission and fuel consumption was a main reason for OBD (On Board Diagnosis) development. In spite of a great technological development, only some tractors are equipped in diagnostic systems. On board diagnostic is strongly connected with emission demands and does not concern other important vehicle functions. In...
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Numerical Simulation of two dimensional flow past a bridge cross section
PublikacjaThis work presents some numerical results concerning application of CFD in civil engineering problems. Selected theoretical aspects of fluid mechanics are elucidated. In the second part of the paper a cross section of upper footbridge of the Bella Sky Hotel in Copenhagen is analysed numerically in the field of wind action.
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Organic matter removal efficiency in treatment wetlands simulation by COD fractions
PublikacjaThe objective of this paper was to investigate the organic fraction (colloidal, particulate, and dissolved) in sewage treatment in treatment wetland. Performance of TWs was simulated well with a simple first order model k – C* based on monitoring data. In this investigation background or residual concentration (C*) was assumed to be equal concentration of input influent organic matter in particulate (CODp). Calculated reaction...
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Simulation of the remanence influence on the transient states in a single-phase multiwinding transformer
PublikacjaThis paper presents the mathematical model of a single-phase multi-winding core type transformer taking into account magnetic hysteresis phenomenon based on the feedback Preisach model (FPM). The set of loop differential equations was developed for a K-th winding transformer model where the flux linkages of each winding includes flux Φ common to all windings as a function of magneto motive force Θ of all windings. The first purpose...
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Simulation of shear localization in granular bodies within gradient-enhanced hypoplasticity.
PublikacjaW artykule przedstawiono wyniki numerycznej analizy ściskania w płaskim stanie odkształcenia dla materiałów granulowanych. Obliczenia przeprowadzono z modelem hipoplastycznym rozszerzonym o gradienty modułu przyrostu odkształceń. Obliczenia wykonano dla różnych długości charakterystycznych w próbce piasku zagęszczonego.
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Fault detection and diagnostics of complex dynamic systems using Gaussian Process Models - nuclear power plant case study
PublikacjaThe article examines the use of Gaussian Process Models to simulate the dynamic processes of a Pressurized Water nuclear Reactor for fault detection and diagnostics. The paper illustrates the potential of Gaussian Process Models as a tool for monitoring and predicting various fault conditions in Pressurized Water nuclear Reactor power plants, including reactor coolant flow and temperature variations, deviations from nominal working...
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Low-Cost Quasi-Global Optimization of Expensive Electromagnetic Simulation Models by Inverse Surrogates and Response Features
PublikacjaConceptual design of contemporary high-frequency structures is typically followed by a careful tuning of their parameters, predominantly the geometry ones. The process aims at improving the relevant performance figures, and may be quite expensive. The reason is that conventional design methods, e.g., based on analytical or equivalent network models, often only yield rough initial designs. This is especially the case for miniaturized...
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Experimental study and numerical simulation on porosity dependent direct reducibility of high-grade iron oxide pellets in hydrogen
PublikacjaThe transition to more environmentally friendly steel production methods has intensified research into hydrogen-based direct reduction (HyDR) of iron oxide pellets. The aim of this study is to systematically investigate the kinetics of the reduction process, the evolution of porosity and the resulting microstructural changes on the reduction behavior of high-quality pellets during HyDR of iron ore at different temperatures. A modified...
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Analytical method of determining dynamic properties of thermocouples used in measurements of quick – changing temperatures of exhaust gases in marine diesel engines
PublikacjaThe article presents selected issues of mathematical modeling of heat exchange between the thermocouple and the exhaust gas flowing them, in unsteady conditions. On the way of energy balancing consideration of thermodynamic processes developed differential equations describing the dynamic properties for three versions of the design sheathed thermocouples: with weld isolated from the sheath, with weld welded the sheath and with...
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Investigation of volatile low molecular weight compounds formed during continuous reclaiming of ground tire rubber
PublikacjaGround tire rubber was thermo-mechanically reclaimed at different temperature conditions (80, 120, 160 °C) using a co-rotating twin screw extruder. The progress of ground tire rubber reclaiming was evaluated with specific mechanical energy, sol fraction and thermogravimetric analysis. Volatile organic compounds (VOCs) including volatile sulfur compounds (VCSs) released from ground tire rubber and ground tire rubber after reclaiming...
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Different molecular organization of two carotenoids, lutein and zeaxanthin, in human colon epithelial cells and colon adenocarcinoma cells
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Application of the finite element methods in long-term simulation of the multi-physics systems with large transient response differences
PublikacjaApplication of the Finite Element Method (FEM) and the Multibody Dynamics Method allows analyzing of complex physical systems. Complexity of the system could be related both to the geometry and the physical description of phenomenon. The metod is the excellent tool for analyzing statics or dynamics of the mechanical systems, and permits tracking of Multi Body System (MBS) transient response for the long-term simulations and application...
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Rapid multi-objective optimization of antennas using nested kriging surrogates and single-fidelity EM simulation models
PublikacjaEver increasing performance requirements make the design of contemporary antenna systems a complex and multi-stage process. One of the challenges, pertinent to the emerging application areas but also some of the recent trends (miniaturization, demands for multi-functionality, etc.), is the necessity of handling several performance figures such as impedance matching, gain, or axial ratio, often over multiple frequency bands. The...
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Electrochemical, theoretical and surface physicochemical studies of the alkaline copper corrosion inhibition by newly synthesized molecular complexes of benzenediamine and tetraamine with π acceptor
PublikacjaTwo charge transfer complexes, namely [(BDAH)+(PA−)] CT1 [(BTAH)2+(PA−)2] and CT2 (BDAH = 1,2-benzenediamine, BTAH = 1,2,4,5-benzenetetramine, and PA− = 2,4,6-trinitrophenolate), were synthesized and fully characterized using various spectroscopic techniques. CT1 and CT2 were tested as inhibitors to effectively control the uniform and anodic corrosion processes of copper in an alkaline electrolyte (1.0 M KOH) using various electrochemical...
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On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study
PublikacjaAmphotericin B (AmB) is a well-known membrane-active antibiotic that has been used to treat systemicfungal infections for more than 45 years. Therapeutic application of AmB is based on the fact that it is moreactive against ergosterol-containing membranes of fungal cells than against mammalian membranes withcholesterol. In this paper, we examine the hypothesis according to which the selectivity of the AmB's membraneaction originates...
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Modeling of Electrodynamic Phenomena in an Ultra-Rapid Inductive–Dynamic Actuator as Applied to Hybrid Short-Circuit Breakers - A Review Study
PublikacjaThis article is a study of the research development of electrodynamic phenomena occurring in ultra-fast electrodynamic drives. These types of linear drives are among the fastest, not only because of the huge accelerations achieved, but, above all, because of the extremely short reaction time. For this reason, electrodynamic drives are used in hybrid short-circuit breakers. The phenomena occurring in this type of drive are actually...
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Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublikacjaDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Molecular and structural basis of inner core lipopolysaccharide alterations in Escherichia coli: incorporation of glucuronic acid and phosphoethanolamine in the heptose region.
PublikacjaIt is well established that lipopolysaccharide (LPS) often carries nonstoichiometric substitutions in lipid A and in the inner core. In this work, the molecular basis of inner core alterations and their physiological significance are addressed. A new inner core modification of LPS is described, which arises due to the addition of glucuronic acid on the third heptose with a concomitant loss of phosphate on the second heptose. This...
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Automatic Identification System (AIS) Dynamic Data Integrity Monitoring and Trajectory Tracking Based on the Simultaneous Localization and Mapping (SLAM) Process Model
PublikacjaTo enhance the safety of marine navigation, one needs to consider the involvement of the automatic identification system (AIS), an existing system designed for ship-to-ship and shipto- shore communication. Previous research on the quality of AIS parameters revealed problems that the system experiences with sensor data exchange. In coastal areas, littoral AIS does not meet the expectations of operational continuity and system availability,...
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Efficient Surrogate Modeling and Design Optimization of Compact Integrated On-Chip Inductors Based on Multi-Fidelity EM Simulation Models
PublikacjaHigh-performance and small-size on-chip inductors play a critical role in contemporary radio-frequency integrated circuits. This work presents a reliable surrogate modeling technique combining low-fidelity EM simulation models, response surface approximations based on kriging interpolation, and space mapping technology. The reported method is useful for the development of broadband and highly accurate data-driven models of integrated...
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Brain/blood distribution described by a combination of partition coefficient and molecular mass
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Multiplatform metabolomics provides insight into the molecular basis of chronic kidney disease
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Molecular differences in mitochondrial DNA genomes of dogs with malignant mammary tumours
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The FMO analysis of the molecular interaction of fentanyl derivatives with the μ-opioid receptor
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Molecular modeling of amphotericin B - ergosterol primary complex in water II
PublikacjaPrezentowane badania dotyczą oddziaływania antybiotyku polienowego anfoterycyny B (AmB) i ergosterolu (ERG) (typowego sterolu błonowego komórek grzybowych) na poziomie molekularnym. W odróżnieniu od badanego poprzednio kompleksu binarnego analizowany obecnie kompleks AnB/ERG/AmB charakteryzuje się zdecydowanie wiekszą stabilnością i wzglednie sztywną, sandwiczową geometrią. Za trwałość i geometrie kompleksu odpowiedzialne są oddziaływania...
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Molecular Profiling for Predictors of Radiosensitivity in Patients with Breast or Head-and-Neck Cancer
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Study of the transport properties of a molecular junction as a function of the distance between the leads
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Molecular epidemiology of chronic hepatitis B virus infection in northern Poland
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Analysis of molecular structure of starch citrate obtained by a well-stablished method
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Molecular action of isoflavone genistein in the human epithelial cell line HaCaT
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Molecular Dynamics Study of the Internal Water Molecules in Vasopressin and Oxytocin Receptors
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Molecular Diagnostics of Brain Tumours by Measuring the 5-Methylcytosine Level in Their DNA
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Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation
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A Model of Thermally Activated Molecular Transport: Implementation in a Massive FPGA Cluster
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Theory and Practice of Coarse-Grained Molecular Dynamics of Biologically Important Systems
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Selected molecular and microfluidic aspects of mammalian oocyte maturation-perspectives: a review
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The immunological, biochemical and molecular bases of canine senescence and carcinogenesis: a review
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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublikacjaThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
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Molecular self-assembly and optical activity of chiral thionooxalamic acid esters
PublikacjaZsyntezowano kilka optycznie czynnych estrów dietylowych kwasu bis(tiooksamowego). Związki te, z powodu ich zdolności do tworzenia ze sobą komplementarnych cyklicznych wiązań wodorowych, są potencjalnie użytecznym materiałem budulcowym większych układów supramolekularnych. Odpowiednie układy modelowe otrzymano z optycznie czynnych 1,2-diamin, które poddano acylowaniu chlorooksooctanem etylu, a następnie otrzymane półprodukty tionowano...
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Interactions of amphotericin B derivatives with lipid membranes - a molecular dynamics study
PublikacjaW pracy analizowano oddziaływanie dwóch nisko-toksycznych pochodnych amfoterycyny B (związki SAmE i PAmE) z modelami błon lipidowych. Badania wykonane zostały za pomocą dynamiki molekularnej. Modele błon oprócz fosfolipidów DMPC zawierały odpowiednio cholesterol (model błony zwierzęcej) lub ertosterol (model błony grzybowej). Analiza wyników wykazała, że obie pochodne amfoterycyny B zachowują się inaczej w błonie cholesterolowej...