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Search results for: molecular dynamic simulation
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On Dynamic Boundary Conditions Within the Linear Steigmann-Ogden Model of Surface Elasticity and Strain Gradient Elasticity
PublicationWithin the strain gradient elasticity we discuss the dynamic boundary conditions taking into account surface stresses described by the Steigmann–Ogden model. The variational approach is applied with the use of the least action functional. The functional is represented as a sum of surface and volume integrals. The surface strain and kinetic energy densities are introduced. The Toupin–Mindlin formulation of the strain gradient elasticity...
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Simulation of Direct-Sequence Spread Spectrum Data Transmission System for Reliable Underwater Acoustic Communications
PublicationUnderwater acoustic communication (UAC) system designers tend to transmit as much information as possible, per unit of time, at as low as possible error rate. It is a particularly difficult task in a shallow underwater channel in which the signal suffers from strong time dispersion due to multipath propagation and refraction phenomena. The direct-sequence spread spectrum technique (DSSS) applied successfully in the latest standards...
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Impact of Low Switching-to-Fundamental Frequency Ratio on Predictive Current Control of PMSM: A simulation study
PublicationPredictive current control algorithms for permanent magnet synchronous (PMSM) drives rely on an assumption that within short intervals motor currents can be approximated with linear functions. This approximation may result either from discretizing the motor model or from simplifications applied to the continuous-time model. As the linear current approximation has been recognized as inaccurate in case when the drive operates with...
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Evaluation of the influence of the opening pressure of a marine Diesel engine injector on the results of numerical simulation of the working cycle and their comparison with the results of the laboratory experiment
PublicationThe article presents the results of a numerical simulation of the working process carried out in a diesel engine. In the applied utility program DIESEL-RK, the laboratory engine Farymann Diesel type D10 was implemented. A selected inoperability of its functional fuel supply system - reduced opening pressure of the injector pinj - was introduced. The values of adequate diagnostic parameters were determined: working gas temperature...
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Simulation of the number of storm overflows considering changes in precipitation dynamics and the urbanisation of the catchment area: a probabilistic approach
PublicationThis paper presents a probabilistic methodology that allows the study of the interactions between changes in rainfall dynamics and impervious areas in urban catchment on a long- and short-term basis. The proposed probabilistic model predict future storm overflows while taking into account the dynamics of changes in impervious areas and rainfall. In this model, a logistic regression method was used to simulate overflow resulting...
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Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
PublicationThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublicationMolecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and...
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublicationA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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EVALUATION OF THE NO2CONCENTRATION PREDICTION POSSIBILITYBASED ON STATIC AND DYNAMIC RESPONSES OF TGS SENSORSAT CHANGING HUMIDITY LEVELS
PublicationThe commercially available metal-oxide TGS sensors are widely used in many applications due to thefact that they are inexpensive and considered to be reliable. However, they are partially selective and theirresponses are influenced by various factors,e.g. temperature or humidity level. Therefore, it is importanttodesign a proper analysis system of the sensor responses. In this paper, the results of examinations of eightcommercial...
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Lax-Wendroff and McCormack Schemes for Numerical Simulation of Unsteady Gradually and Rapidly Varied Open Channel Flow
PublicationTwo explicit schemes of the finite difference method are presented and analyzed in the paper. The applicability of the Lax-Wendroff and McCormack schemes for modeling unsteady rapidly and gradually varied open channel flow is investigated. For simulation of the transcritical flow the original and improved McCormack scheme is used. The schemes are used for numerical solution of one dimensional Saint-Venant equations describing free...
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A Probe into the Corrosion Behavior of a WE43B Magnesium Alloy in a Simulated Body Fluid using Dynamic Electrochemical Impedance Spectroscopy
PublicationWE43B is one of the newest Mg alloys with practical application in biomedical implant technology. This work attempts to scrutinize the corrosion characteristics of WE43B alloy in a simulated body fluid (SBF) at a typical body temperature. The dynamic-electrochemical impedance spectroscopy with the capacity to track changes on surfaces in a dynamic corrosive system is used in combination with other classical techniques namely, linear...
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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A Comparative Numerical Simulation Study of Turbulent Non-premixed CO/H2/N2 Syngas Jet Flames
PublicationIn the present work, numerical simulations of turbulent non-premixed syngas flame have been performed in Reynolds-Averaged Naver-Stokes turbulence approach using four turbulence-chemistry interaction models. To this aim, we used assumed beta PDF approach, Steady Laminar Flamelet model, Eddy Dissipation Concept and Partially Stirred Reactor model. Numerical results are compared and analysed with respect to two experiments from the...
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin 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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Operation of the Hybrid Photovoltaic-Battery System on the Electricity Market—Simulation, Real-Time Tests and Cost Analysis
PublicationThis paper presents research on a hybrid photovoltaic-battery energy storage system, declaring its hourly production levels as a member of a balancing group submitting common scheduling unit to the day-ahead market. It also discusses the variability of photovoltaic system generation and energy storage response. The major research questions were whether the operation of a hybrid photovoltaic-battery energy storage system is viable...
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Differential Quadrature Method for Dynamic Buckling of Graphene Sheet Coupled by a Viscoelastic Medium Using Neperian Frequency Based on Nonlocal Elasticity Theory
PublicationIn the present study, the dynamic buckling of the graphene sheet coupled by a viscoelastic matrix was studied. In light of the simplicity of Eringen's non-local continuum theory to considering the nanoscale influences, this theory was employed. Equations of motion and boundary conditions were obtained using Mindlin plate theory by taking nonlinear strains of von Kármán and Hamilton's principle into account. On the other hand, a...
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Fatigue resistance investigation of the IC engine MB11 bearings, working under conditions of dynamic unidirectional loadings
PublicationThe slide bearing material MB11 fatigue resistance has been investigated with the application of SMOK - test stand in which dynamic unidirectional loadings to the test bearing is generated. Slide bearing layer consists of the bronze MB11 ( Cu Pb22 Sn 3 ) sintered to the steel shell. Each of the tested bearing has been subject to the standard 20-hour test, under conditions of the full fluid lubrication. Methodology of the experiments,...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublicationOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Shell with random geometric imperfections simulation-based approach
PublicationPrzedstawiono analizę powłok z losowymi imperfekcjami. Zastosowano nieliniowe geometrycznie i materiałowo modele. Geometryczne imperfekcje opisano za pomocą pojedynczych zmiennych oraz pól losowych. Wykorzystano metodę Monte Carlo i metodę elementów skończonych. Zbadano wpływ różnych rozkładów prawdopodobieństwa imperfekcji geometrycznych na probabilistyczny rozkład nośności granicznej powłok. Zastosowane rozkłady ekstremalne imperfekcji...
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Informational entropy in simulation of one-dimensional random fields
PublicationEntropia ciągłego rozkładu prawdopodobieństwa jest zdefiniowana jako funkcja liczby węzłów skalarnego pola losowego. W przykładzie numerycznym przedstawiono propagacje entropii w zagadnieniu reakcji sprężystego wspornika przy losowym obciążeniu.
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Simulation of the profile wear of the tool in double wheel lapping
PublicationPrzedstawiono założenia modelowe do wyznaczenia zużycia profilowego narzędzia w docieraniu dwutarczowym. Rozkłady istotnych czynników kinematycznych (prędkości docierania i przyspieszenia stycznego) wpływających na zużycie docieraka zaprezentowane zostały dla różnych typów zakreślanych trajektorii.
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Planning and simulation studies of cellular-type manufacturing processes
PublicationZaproponowano metodę i algorytmy projektowania struktur organizacyjnych systemów wytwarzania typu gniazdowego, z wykorzystaniem zdefiniowanych modeli zapisu wiedzy technologicznej i zasad grupowej obróbki przedmiotów. Wyznaczono wskaźniki efektywności procesu grupowego przebiegającego w systemach gniazdowych z rozmieszczeniem komórkowym oraz funkcjonalnym stanowisk wg przyjętych formuł analitycznych. Zawarto wyniki zrealizowanych...
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Simulation and discretization of random field in the slip line method.
PublicationW pracy rozpatrywany jest problem nośności granicznej podłoża o własnościach stochastycznych przy obciążeniu spoczywającym na nim ciężkim sztywnym bloku.Opisano sposób generacji wielowymiarowego pola losowego oparty na diagonalizacji macierzy kowariancji przy wykorzystaniu macierzy dolnotrójkątnej .Szczególną uwagę zwrócono na wpływ dyskretyzacji ośrodka na rozwiązanie oraz jego zbieżność.
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Computer simulation of detonation of shaped charge in sea water
PublicationArtykuł zawiera opis systemu przeciwnimowego Głuptak, koncentrując się na opisie działania ładunku kumulacyjnego do niszczenia min morskich. Opisano sposób formowania wiązki plazmy uderzającej w obudowę miny po zdetonowaniu opisywanego ładunku kształtowego. Zaprezentowano obraz symulacyjny i zdjęcia poklatkowe penetracji plazmy w obiekcie niszczonym.
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Simulation of the profile wear of the tool in double wheel lapping
PublicationW pracy przedstawiono model zużycia narzędzia w docieraniu dwutarczowym. Wyprowadzono równania opisujące kontakt przedmiotu z narzędziem. Przedstawiono wyniki analiz symulacyjnych dla różnych parametrów kinematycznych - dla układu współbieżnego i przeciwbieżnego.
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Model and laboratory simulation of a induction motor for diagnostic purposes
PublicationStatistics say that bearings are this part of induction motors which is most susceptible to damage. The equipment employed for bearing diagnostics usually makes use of vibrations as the criterion for technical condition of the bearings. A faulty bearing results in additional motor vibrations. They are reflected in the harmonic content of stator currents. In certain operating conditions the current signal is the sole source of information...
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Agents in Simulation of Cyberattacks to Evaluate Security of Critical Infrastructures
PublicationIn the last years critical infrastructures have become highly dependent on the information technologies and exposed to cyberattacks. Because the effects of the attacks can be detrimental, it is crucial to comprehensively asses the security of the infrastructures' information systems. This chapter describes MAlSim - the simulator of malicious software based on software agents, developed for the needs of a testbed for critical infrastructures...
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Simulation of the conformational flexibility of the mycodextran under external forces
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Simulation of Force Spectroscopy Experiments on Galacturonic Acid Oligomers
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Computer simulation of induction heating system with series inverter
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Computer simulation of induction hardening of moving flat charge
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Conditional simulation of spatiotemporal random fields of environmental contamination
PublicationArtykuł przedstawia metodę warunkowego modelowania przestrzenno-czasowych pól losowych w zagadnieniach środowiska naturalnego. Metoda ta może być wykorzystana do prognozy zanieczyszczenia w wybranych punktach w danym czasie na podstawie pomiarów wykonanych w innych miejscach i/lub w innym czasie. Analizę przeprowadzono na przykładzie zanieczyszczenia gruntu metalami ciężkimi.
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Modelling the set of earthworks machinery with the use of computer simulation
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Dynamics of Opposing Polymer Brushes: A Computer Simulation Study
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Mathematical Modelling and Computer Simulation of Activated Sludge Systems
PublicationPrzegląd systemów osadu czynnego. Rozwój modeli procesu osadu czynnego. Podstawowe definicje z zakresu modelowania matematycznego i symulacji komputerowej. Proces budowy modelu (model biokinetyczny, hydrodynamiczny, transferu tlenu, temperatury). Modelowanie procesów biochemicznych zachodzących w systemach osadu czynnego. Organizacja badań symulacyjnych. Praktyczne zastosowania modeli osadu czynnego.
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Simulation of temperature field in cylindrical boiling heating section
PublicationW pracy przedstawiono wyniki obliczeń cylindrycznej sekcji grzejnej. Biorąc pod uwagę geometrię i konstrukcję sekcji grzejnej zaprezentowano rozwiązania pola temperatury dla cylindrycznej sekcji grzejenej. W uzyskaniu rozwiązania posłużono się metodą elementów skończonych.
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Modeling and Simulation of Electric Motors Using Lightweight Materials
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Thermal simulation of building performance with different loadbearing materials
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Selected aspects of heat recovery simulation in houseboat installations
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INFOGEST static in vitro simulation of gastrointestinal food digestion
PublicationDeveloping a mechanistic understanding of the impact of food structure and composition on human health has increasingly involved simulating digestion in the upper gastrointestinal tract. These simulations have used a wide range of different conditions that often have very little physiological relevance, and this impedes the meaningful comparison of results. The standardized protocol presented here is based on an international consensus...
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Hardware-in-the-loop simulation of the synchronization process of power generators
PublicationPrzedstawiono nowoczesne urządzenia do badań synchronizatorów automatycznych w warunkach laboratoryjnych. Szczególną uwagę poświęcono systemowi wizualizacji tych urządzeń )przy ich pomocymożliwa jest ciągła kontrola, sterowanie i wizualizacja procesem synchronizacji w systemie elektroenergetycznym.
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Non-linear electrical properties of myocardium in computer simulation
PublicationPomiar impedancji elektrycznej jest obiecującą metodą monitorowania stanu mięśnia sercowego, szczególnie podczas niedokrwienia. Typową metodą pomiaru jest rejestrowanie odpowiedzi-napięcia na pobudzenie prądowe. Odpowiedź jest często aproksymowana jako liniowa względem pobudzenia. Artykuł jest poświęcony oszacowaniu rzędu wielkości nieliniowych komponentów w odpowiedzi.
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Numerical simulation of extreme flooding in a built-up area
PublicationPrzedstawiono dwie numeryczne symulacje propagacji gwałtownej fali powodziowej przez schematyczny model obszaru zabudowanego. Do obliczeń wykorzystano równania przepływu wody płytkiej. Wyniki obliczeń porównano z dostępnymi pomiarami wykonanymi w laboratorium hydraulicznym ENEL-CESI w Mediolanie. Uzyskano zadowalającą zgodność symulacji z eksperymentami.
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Numerical simulation of water drainage in double-porosity soils
PublicationArtykuł dotyczy modelowania przepływu wody w warunkach nienasyconych w gruntach o podwójnej porowatości, które są złożone z dwóch materiałów porowatych o bardzo różnych parametrach. przepływ w takich ośrodkach często charakteryzuje się powstawaniem lokalnych gradientów ciśnienia między obszarami dobrze isłaboprzepuszczalnymi.Przedstawiono matematyczny model przepływu wody w gruncie w strefie nienasyconej. Przepływ odbywa się w...
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Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions
PublicationBackground. Dapsone (DAP) is an anti-inflammatory and antimicrobial active pharmaceutical ingredient used to treat, e.g., AIDS-related diseases. However, low solubility is a feature hampering its efficient use. Objectives. First, deep eutectic solvents...
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Effect of Pin Shape on Thermal History of Aluminum-Steel Friction Stir Welded Joint: Computational Fluid Dynamic Modeling and Validation
PublicationThis 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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Model Management for Low-Computational-Budget Simulation-Based Optimization of Antenna Structures Using Nature-Inspired Algorithms
PublicationThe primary objective of this study is investigation of the possibilities of accelerating nature-inspired optimization of antenna structures using multi-fidelity EM simulation models. The primary methodology developed to achieve acceleration is a model management scheme which the level of EM simulation fidelity using two criteria: the convergence status of the optimization algorithm, and relative quality of the individual designs...
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Surrogate-assisted EM-driven miniaturization of wideband microwave couplers by means of co-simulation low-fidelity models
PublicationThis article proposes a methodology for rapid design optimization of miniaturized wideband couplers. More specifically, a class of circuits is considered, in which conventional transmission lines are replaced by their abbreviated counterparts referred to as slow-wave compact cells. Our focus is on explicit reduction of the structure size as well as on reducing the CPU cost of the design process. For the sake of computational feasibility,...
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Polynomial analysis as a new way of describing dynamic impedance spectra – Differential and relative impedance spectra
PublicationModel measurements of an equivalent electrical system were carried out using the technique of Dynamic Electrochemical Impedance Spectroscopy. The measurement took the form of potentiodynamic changes imposed on the tested system. Using the possibility of continuous impedance measurements, an attempt was made to develop an original and innovative method of analyzing impedance spectrograms, which is termed polynomial analysis. As...