Filters
total: 4820
filtered: 4019
-
Catalog
Chosen catalog filters
displaying 1000 best results Help
Search results for: molecular dynamics simulation
-
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...
-
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...
-
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...
-
Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
Publication -
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...
-
Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublicationShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
-
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...
-
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...
-
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...
-
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.
-
River flow simulation based on the HEC-RAS system
PublicationThis work considers the problem of river floods, and presents a computer solution that can be used to predict such a threat. The basic tool, called Hydrologic Engineering Centers for River Analysis System (HEC-RAS), and created by the US Army Corps of Engineering, is well developed; and the models created in the system HEC-RAS are quite realistic. For the purpose of solving practical national flood problems, simplified static and...
-
River Flow Simulation Based on the HEC-RAS System
PublicationThis work considers the problem of river floods, and presents a computer solution that can be used to predict such a threat. The basic tool, called Hydrologic Engineering Centers for River Analysis System (HEC-RAS), and created by the US Army Corps of Engineering, is well developed; and the models created in the system HEC-RAS are quite realistic. For the purpose of solving practical national flood problems, simplified static and...
-
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...
-
Modeling and Simulation of Electric Motors Using Lightweight Materials
Publication -
Thermal simulation of building performance with different loadbearing materials
Publication -
Modelling the set of earthworks machinery with the use of computer simulation
Publication -
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.
-
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.
-
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...
-
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.
-
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.
-
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.
-
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.
-
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...
-
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.
-
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...
-
Simulation of the conformational flexibility of the mycodextran under external forces
Publication -
Simulation of Force Spectroscopy Experiments on Galacturonic Acid Oligomers
Publication -
Computer simulation of induction heating system with series inverter
Publication -
Computer simulation of induction hardening of moving flat charge
Publication -
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...
-
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.
-
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...
-
Selected aspects of heat recovery simulation in houseboat installations
Publication -
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.
-
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.
-
Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
-
High frequency dynamics of an isotropic Timoshenko periodic beam by the use of the Time-domain Spectral Finite Element Method
PublicationIn this work results of numerical simulations and experimental measurements related to the high frequency dynamics of an aluminium Timoshenko periodic beam are presented. It was assumed by the authors that the source of beam structural periodicity comes from periodical alterations to its geometry due to the presence of appropriately arranged drill-holes. As a consequence of these alterations dynamic characteristics of the beam...
-
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,...
-
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...
-
Electrochemistry meets enzymes: Investigation of the biotransformation pathway of C-1311 based on electrochemical simulation in comparison to in vitro methods.
PublicationThe knowledge of the metabolic pathways and the biotransformation of new drugs is one of the major challenges in pharmaceutical research. It is crucial for elucidation of degradation routes of the new biologically active compounds, especially in the area of possible toxicity. Conventional in vitro drug metabolism studies are based on incubating drug candidate with e.g. hepatocytes or, most importantly, liver cell microsomes and...
-
Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublicationABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
-
Size effect at aggregate level in microCT scans and DEM simulation – Splitting tensile test of concrete
PublicationThe paper describes an experimental and numerical study of size effect on concrete cylindrical specimens in splitting tensile test. Own experimental campaign was performed on specimens with 5 various diameters from D = 74, 105, 150, 192 and 250 mm with hardboard loading strips (distributed load according to standard methods) scaled proportionally to the specimen diameter. The crack opening-control system was applied to obtain the...
-
Simulation of fluid structure interaction in a novel design of high pressure axial piston hydraulic pump
PublicationA novel type of an axial, piston-driven high pressure hydraulic pump with variable capacity marks a significant improvement in the area of the hydraulic machinery design. Total discharge from hydrostatic forces eliminates a need for a servomechanism, thus simplifying operation, reducing weight and introducing the possibility of the pump displacement control by computer. PWK-type pumps, invented in the Gdansk University of Technology,...
-
Globalized Simulation-Driven Miniaturization of Microwave Circuits by Means of Dimensionality-Reduced Constrained Surrogates
PublicationSmall size has become a crucial prerequisite in the design of modern microwave components. Miniaturized devices are essential for a number of application areas, including wireless communications, 5G/6G technology, wearable devices, or the internet of things. Notwithstanding, size reduction generally degrades the electrical performance of microwave systems. Therefore, trade-off solutions have to be sought that represent acceptable...
-
Nonlinear principal component analysis of the tidal dynamics in a shallow sea
Publication -
Numerical modelling of thermodynamics and dynamics of sea ice in the Baltic Sea
Publication -
Dynamics of a simplified HPT model in relation to 24h TSH profiles
PublicationWe propose a simplified mathematical model of the hypothalamus-pituitary-thyroid (HPT) axis in an endocrine system. The considered model is a modification of the model proposed by Mukhopadhyay and Bhattacharyya in [10]. Our system of delay differential equations reconstructs the HPT axis in relation to 24h profiles of human in physiological conditions. Homeostatic control of the thyroid-pituitary axis is considered by using...
-
The dynamics of total outputs of Indonesian industrial sectors: A further study
PublicationThe purpose of the current study is to extend the previous studies which analyze the impacts of final demands modifications on the total outputs of industrial sectors of a particular country. More specifically, the study conducts the analysis regarding the impacts on the total outputs of Indonesian industrial sectors. The study employs a demand-pull Input-Output (IO) quantity model, one of the calculation instruments in the IO...
-
Dynamics of the small-span railway bridge under moving loads
PublicationThe paper presents the results of dynamic analysis of the small-span railway bridge, subjected to an action of moving trains. Numerical simulations were performed using three different load models: series of moving forces, series of moving single-mass and double-mass oscillators. The parameters of the vehicle were taken from the existing EN57 train. The parameters of the bridge were taken from the existing steel span of 10,24 m...