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Wyniki wyszukiwania dla: modeling train dynamics
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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
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Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study.
PublikacjaAmphotericin B (AmB) is an effective but very toxic antifungal antibiotic. In our laboratory a series of AmB derivatives of improved selectivity of action was synthesized and tested. To understand molecular basis of this improvement, comparative conformational studies of amphotericin B and its two more selectivederivatives were carried out in an aqueous solution and in a lipid membrane. These molecular simulation studies revealed...
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Non-linearity of multibody dynamic equations with respect to Lagrange multipliers: application to railway dynamics
PublikacjaPraca koncentruje się na dynamice układów wieloczłonowych z zamkniętymi łańcuchami członów. Głównym punktem zainteresowania jest modelowanie układów z występującymi nieliniowymi zależnościami opisującymi wpływ siły mnożników Lagrange'a na dynamikę układu (nieliniowe modele siły tarcia.). Aby zbudować model dynamiki układu zawierającego zamknięte łańcuchy członów, wspomniane łańcuchy są "rozcinane" i budowana jest struktura drzewa...
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Tool Life and Process Dynamics in High Speed Ball End Milling of Hardened Steel
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Combining tight-binding and molecular dynamics methods to model the behaviour of metals in the plastic regime
PublikacjaOpisujemy zastosowanie metody dwuskalowej (kwantowo-klasycznej) w zastosowaniu do metali. Region energetycznie najważniejszy jest traktowany kwantowo, podczas gdy reszta układu jest traktowana klasycznie. Wprowadzamy własną implementację metody oraz przedstawiamy uzyskane wyniki dla metali.
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Dynamics of Microbiome Changes in the Endometrium and Uterine Cervix during Embryo Implantation: A Comparative Analysis
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Population dynamics of Baltic herring since the Viking Age revealed by ancient DNA and genomics
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Thermodynamics, size, and dynamics of zwitterionic dodecylphosphocholine and anionic sodium dodecyl sulfate mixed micelles
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublikacjaUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublikacjaWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Fem and time stepping procedures in non-linear dynamics of flexible branched shell structures.
PublikacjaW pracy dyskutowano problemy całkowania równań ruchu, sformułowanych w ramach nieliniowej sześcioparametrowej teorii powłok. Główne myśli dotyczą zbieżności rozwiązań uzyskanych w procesie aproksymacji przestrzennej i czasowej oraz analizy stabilności rozwiązań MES.
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Molecular aspects of the interaction between amphotericin B and a phospholipid bilayer: molecular dynamics studies.
PublikacjaAmfoterycyna B jest antybiotykiem z grupy polienów makrolidowych. Stosowany jest on w leczeniu układowych infekcji grzybowych. Wiadomo że związek ten oddziałuje ze składnikami błon lipidowych i tworzy kanały. W przedstawianej pracy prezentowane są wyniki symulacji przeprowadzonej dynamiką molekularną układu składającego się z 200 cząsteczek lipidów DMPC i jednej cząsteczki amfoterycyny ułożonej na powierzchni błony. Z przeprowadzonej...
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Fractional neutron point kinetics equations for nuclear reactor dynamics – Numerical solution investigations
PublikacjaThis paper presents results concerning numerical solutions to a fractional neutron point kinetics model for a nuclear reactor. The paper discusses and expands on results presented in (Espinosa-Paredes et al., 2011). The fractional neutron point kinetics model with six groups of delayed neutron precursors was developed and a numerical solution using the Edwards’ method was proposed (Edwards et al., 2002). The mathematical model...
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Dynamics of productivity in higher education. Cross-European evidence based on bootstrapped Malmquist indices
PublikacjaThis study presents patterns of productivity change in a large set of 266 public higher education institutions (HEIs) from 7 European countries across the time period 2001-2005. We adopt consistent bootstrap estimation procedures to obtain confidence intervals for Malmquist indices of HEI productivity and their components. Consequently, we are able to assess statistical significance of the changes in HEIs' productivity, efficiency...
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Influence of Protonation State on the Excited State Dynamics of a Photobiologically Active Ru(II) Dyad
PublikacjaThe influence of ligand protonation on the photophysics of a ruthenium (Ru) dyad bearing the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline (ippy) ligand was investigated by time-resolved transient absorption spectroscopy. It was found that changes in the protonation state of the imidazole group led to changes in the electronic configuration of the lowest lying excited state. Formation of the fully deprotonated imidazole...
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Dynamics analysis of footbridge mode shapes the s8 expressway on the basis of the results of in situ tests
PublikacjaNon-destructive diagnostics for structure may use dynamic measurements realized during vibrations of a facility induced by dynamic environmental impact, enforced by the use of inductors or impulse impact. Dynamic tests and the analysis were undertaken for a footbridge situated over the expressway S8. The studies in situ allowed for dynamic characteristics to be determined: frequency, shape modes and damping for respective frequency...
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Study on population dynamics for triple-linked food chain using a simulation-based approach
PublikacjaThe procedures based on simulation have become a feasible testing method that does not require investing valuable resources to create a concrete prototype, especially with the increasing computational power of computers. Thus, design changes can be adopted and design errors can be fixed before it is too late. Simulation turns to be a cheap, safe and often more acceptable from an ethical perspective. In our work we summarize the...
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Dynamics of productivity in higher education: cross-european evidence based on bootstrapped Malmquist indices
PublikacjaAbstract This study examines patterns of productivitychange in a large set of 266 public higher educationinstitutions (HEIs) in 7 European countries across the timeperiod 2001-2005. We adopt consistent bootstrap estimationprocedures to obtain confidence intervals for Malmquistindices of HEI productivity and their components.Consequently, we are able to assess the statistical significanceof changes in HEI productivity, efficiency...
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Bistability in a One-Dimensional Model of a Two-Predators-One-Prey Population Dynamics System
PublikacjaIn this paper, we study a classical two-predators-one-prey model. The classical model described by a system of three ordinary differential equations can be reduced to a one-dimensional bimodalmap. We prove that this map has at most two stable periodic orbits. Besides, we describe the bifurcation structure of the map. Finally, we describe a mechanism that leads to bistable regimes. Taking this mechanism into account, one can easily...
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An automatic selection of optimal recurrent neural network architecture for processes dynamics modelling purposes
PublikacjaA problem related to the development of algorithms designed to find the structure of artificial neural network used for behavioural (black-box) modelling of selected dynamic processes has been addressed in this paper. The research has included four original proposals of algorithms dedicated to neural network architecture search. Algorithms have been based on well-known optimisation techniques such as evolutionary algorithms and...
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Source-related Wavefields in Fluids and Dielectrics: A new way of Thinking about Medium Dynamics
PublikacjaAcoustic and electromagnetic wave phenomena may seem to have a proper formal representation in field theory dating from the 19th century, founded on the mathematics of complex functions. This paper shows, however, that when replacing the classical spectrum-domain approach related to the assumption of harmonic timeform of signals, with a time-domain approach imposingnorestrictionastotheclassoftimeevolutionofsourceandfieldsignals,...
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Anisotropic mechanical behavior and auxeticity of penta-graphene: Molecular statics/molecular dynamics studies
PublikacjaWe investigate the mechanical properties of penta-graphene (PG), a recently proposed two-dimensional carbon allotrope using atomistic simulation techniques combined with the empirical description of interatomic interactions. We report on the dependence of its three in-plane mechanical moduli (i.e. Young's modulus, Poisson's ratio and shear modulus) on the deformation direction, strain and temperature. We show that PG displays a...
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An adaptive-noise Augmented Kalman Filter approach for input-state estimation in structural dynamics
PublikacjaThe establishment of a Digital Twin of an operating engineered system can increase the potency of Structural Health Monitoring (SHM) tools, which are then bestowed with enhanced predictive capabilities. This is particularly relevant for wind energy infrastructures, where the definition of remaining useful life is a main driver for assessing the efficacy of these systems. In order to ensure a proper representation of the physical...
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Mathematical modeling and prediction of pit to crack transition under cyclic thermal load using artificial neural network
PublikacjaThe formation of pitting is a major problem in most metals, which is caused by extremely localized corrosion that creates small holes in metal and subsequently, it changes into cracks under mechanical load, thermo-mechanical stress, and corrosion process factors. This research aims to study pit to crack transition phenomenon of steel boiler heat tubes under cyclic thermal load, and mathematical modeling...
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ACM Transactions on Modeling and Performance Evaluation of Computing Systems
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Energy Systems-Optimization Modeling Simulation and Economic Aspects
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Variable‐fidelity modeling of antenna input characteristics using domain confinement and two‐stage Gaussian process regression surrogates
PublikacjaThe major bottleneck of electromagnetic (EM)-driven antenna design is the high CPU cost of massive simulations required by parametric optimization, uncertainty quantification, or robust design procedures. Fast surrogate models may be employed to mitigate this issue to a certain extent. Unfortunately, the curse of dimensionality is a serious limiting factor, hindering the construction of conventional data-driven models valid over...
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublikacjaPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Geometry Modeling and Processing
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublikacjaRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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Estimation of groundwater recharge in a shallow sandy aquifer using unsaturated zone modeling and water table fluctuation method
PublikacjaQuantification of groundwater recharge is one of the most important issues in hydrogeology, especially in view of the ongoing changes in climate and land use. In this study, we use numerical models of 1D vertical flow in the vadose zone and the water table fluctuation (WTF) analysis to investigate local-scale recharge of a shallow sandy aquifer in the Brda outwash plain in northern Poland. We show that these two methods can be...
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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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Monte-Carlo Modeling of Optical Sensors for Postoperative Free Flap Monitoring
PublikacjaThis work aims to develop a numerical tissue model and implement software to simulate photon propagation using the Monte Carlo method to determine design guidelines for a physical measurement system. C++ was used for the simulation program, and Python as a programming environment to create an interface that allows the user to customize individual simulation elements, allowing for increased accuracy and flexibility when simulating...
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Modeling of Process of Maintenance of Transport Systems Telematics with Regard to Electromagnetic Interferences
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Applications of the artificial intelligence methods for modeling of the ACAlSi7Cu alloy crystallization process
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High-resolution microscopy assisted mechanical modeling of ultrafine electrospun network
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Ultracapacitor modeling and control with discrete fractional order artificial neural network
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Modeling of CO Accumulation in the Headspace of the Bioreactor during Organic Waste Composting
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OmicSelector: automatic feature selection and deep learning modeling for omic experiments
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Assessment of rod behavior theories used in spectral finite element modeling
PublikacjaW pracy przedstawiono teorie prętów i przedstawiono ich przydatnośc w analizie propagacji fal sprężystych z wykorzystaniem metody spektralnych elementów skończonych.
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Nonlinear modeling of traction transformer with coiled iron core for dynamic simulation
PublikacjaW referacie przedstawiono wyprowadzenie zastępczego modelu obwodowego transformatora trakcyjnego o rdzeniu zwijanym do analiz zachowania sie transformatora w układzie napedowym jednostki trakcyjnej. Model zakłada nieliniowa charakterystyke magnesowania B-H i anizotropowe właściwosci magnetyczne i elektryczne zwijanego rdzenia. Wyprowadzenie modelu oparto na metodzie energetycznej Lagrange'a. Uzwojenia zostały zamodelowanie jako...
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Modeling of chromatographic lipophilicity of food synthetic dyes estimated on different columns
PublikacjaBadano parametry retencyjne wybranych syntetycznych barwników żywności z wykorzystaniem techniki RP-HPLC z wykorzystaniem kolumn z chemicznie modyfikowanym wypełnieniem typu C-8, C-16, C-18 oraz CN.Uzyskane wyniki mogą być podstawą do stwierdzenia, że badane związki charakteryzują się podobnymi parametrami retencyjnymi w stosunku do kolumn z fazą stacjonarną typu C-8, C-16 oraz C-18.
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Modeling of cutter displacements during ball end milling of inclined surfaces
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Modeling of the finite amplitude plane wave propagation in non-dissipative medium
PublikacjaPraca prezentuje wyniki analizy teoretycznej zagadnienia propagacji fali płaskiej o skończonej amplitudzie w ośrodku wodnym bez dyssypacji. Przedstawiono model matematyczny i przykładowe wyniki obliczeń numerycznych. Model matematyczny zbudowano w oparciu o jednowymiarowe równania mechaniki płynów. Do rozwiązania zagadnienia zastosowano metodę różnic skończonych. Analizowano zmiany ciśnienia i zmiany widma. Badano zbieżność i dokładność...
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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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Application of Capillary Polypropylene Membranes for Microfiltration of Oily Wastewaters: Experiments and Modeling
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Process modeling inside cylinder in an internal combustion engine with heat regeneration
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Improving peak detection by Gaussian mixture modeling of mass spectral signal
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Probabilistic approach of the Upper and Middle Odra basin daily rainfall modeling
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