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Search results for: molecular dynamic simulation
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The molecular function of kallikrein‐related peptidase 14 demonstrates a key modulatory role in advanced prostate cancer
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Adaptive Optimal Discrete-Time Output-Feedback Using an Internal Model Principle and Adaptive Dynamic Programming
PublicationIn order to address the output feedback issue for linear discrete-time systems, this work suggests a brand-new adaptive dynamic programming (ADP) technique based on the internal model principle (IMP). The proposed method, termed as IMP-ADP, does not require complete state feedback, merely the measurement of input and output data. More specifically, based on the IMP, the output control problem can first be converted into a stabilization...
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A higher order transversely deformable shell-type spectral finite element for dynamic analysis of isotropic structures
PublicationThis paper deals with certain aspects related to the dynamic behaviour of isotropic shell-like structures analysed by the use of a higher order transversely deformable shell-type spectral finite element newly formulated and the approach known as the Time-domain Spectral Finite Element Method (TD-SFEM). Although recently this spectral approach is reported in the literature as a very powerful numerical tool used to solve various...
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublicationTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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Numerical simulation of temperature distribution of heat flow on reservoir tanks connected in a series
PublicationThe flow of temperature distribution through a medium in thermodynamic studies plays an important role in understanding physical phenomena in chemical science and petroleum engineering, while temperature distribution indicates the degree of reaction that must be undergone to obtain the final product. Therefore, this paper aims to present and apply the exponential matrix algorithm (EMA), differential transformation algorithm (DTA),...
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Assessment of the Speed Management Impact on Road Traffic Safety on the Sections of Motorways and Expressways Using Simulation Methods
PublicationMethods used to evaluate the impact of Intelligent Transport System (ITS) services on road safety are usually based on expert assessments or statistical studies. However, commonly used methods are challenging to apply in the planning process of ITS services. This paper presents the methodology of research using surrogate safety measures calculated and calibrated with the use of simulation techniques and a driving simulator. This...
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Robust Parameter Estimation and Output Prediction for Reactive Carrier-Load Nonlinear Dynamic Networks
PublicationIn this paper an extension of on-line model simplification technique for a class of networked systems, namely reactive carrier-load nonlinear dynamic networked system (RCLNDNS), kept within point-parametric model (PPM) framework is addressed. The PPM is utilised to acquire a piece wise constant time-varying parameter linear structure for the RCLNDNS suitable for the on-line one step ahead prediction that may be applied to monitoring...
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A Proposed Molecular Mechanism of High-Dose Vitamin D3 Supplementation in Prevention and Treatment of Preeclampsia
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The experimental identification of the dynamic coefficients of two hydrodynamic journal bearings operating at constant rotational speed and under nonlinear conditions.
PublicationHydrodynamic bearings are commonly used in ship propulsion systems. Typically, they are calculated using numerical or experimental methods. This paper presents an experimental study through which it has been possible to estimate 24 dynamic coefficients of two hydrodynamic slide bearings operating under nonlinear conditions. During the investigation, bearing mass coefficients are identified by means of a newly developed algorithm....
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Study of Direct Methanol Fuel Cell Process Dynamics Using Dynamic Electrochemical Impedance Spectroscopy
PublicationA new technique, which was developed to characterize the direct methanol fuel cell under work conditions, has been presented in this paper. The impedance measurements were made using dynamic electrochemical impedance spectroscopy research technique in the galvanostatic mode, using multiple sinusoidal excitation. Obtained results show, that together with an increase of the temperature and working load, the global impedance...
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A multiparameter simulation-driven analysis of ship turning trajectory concerning a required number of irregular wave realizations
PublicationIn times of progressive automation of the marine industry, accurate modeling of ship maneuvers is of utmost importance to all parties involved in maritime transportation. Despite the existence of modern collisionavoidance algorithms using 6DOF motion models to predict ship trajectories in waves, the impact of stochastic realization of irregular waves is usually neglected and remains under-investigated. Therefore, herein, this phenomenon...
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Dynamic impedance measurements of the Direct Methanol Fuel Cell cathode at various operating temperatures
PublicationThis article discusses the application of impedance analysis for diagnosing the cathode of a direct methanol fuel cell at various operating temperatures. The Dynamic Electrochemical Impedance Spectroscopy technique coupled with a linear current scan was applied for this purpose. This technique allowed the observation of changes in the cathode's properties in the fuel cell operating under real working conditions. An equivalent model...
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DYNAMIC MECHANICAL BEHAVIOUR OF GFRP COMPOSITES WITH SiO2 NANO PARTICLES REINFORCED EPOXY MATRIX
PublicationDynamic mechanic (DMA) tests were performed to compare the mechanical behaviour of glass fibre reinforced epoxy laminate composites with SiO2 nanoparticle reinforced matrix. The selection of the most promising nanoparticle concentrations was considered in terms of elastic modulus and glass transition temperature. The reference specimens (0% nanoparticles) did not contain diluent accordingly the results do not allow the exact comparison...
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The early failure of the gamma nail and the dynamic hip screw in femurs with a wide medullary canal. A biomechanical study of intertrochanteric fractures
PublicationBackground: Intertrochanteric fractures may occur in a bone with a wide medullary canal that may lead to significant mobility of a intramedullary nail, contrary to an extramedullary device. This study evaluates the Dynamic Hip Screw and the gamma nail in AO 31.A2.1 fractures in these circumstances. Methods: Synthetic femora with canals drilled to 18 mm were used. Five fixation types were examined: a 2 - hole and a 4 – hole Dynamic...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublicationBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Static and Dynamic Mechanical Properties of 3D Printed ABS as a Function of Raster Angle
PublicationDue to the rapid growth of 3D printing popularity, including fused deposition modeling (FDM), as one of the most common technologies, the proper understanding of the process and influence of its parameters on resulting products is crucial for its development. One of the most crucial parameters of FDM printing is the raster angle and mutual arrangement of the following filament layers. Presented research work aims to evaluate different...
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Do global brands contribute to the economy of their country of origin? A dynamic spatial approach
PublicationPurpose - Brand positioning based on the brand’s country of origin is at the centre of attention in international marketing. It is evident that global brands constitute critical intangible assets for businesses and places. However, it is not clear how they contribute to national economies. This paper aims to discuss the significance of brands as contributing to the value of their companies but also helping to leverage national...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublicationThe article presents the results of a computational fluid dynamics (CFD) analysis of gas-liquid multiphase flow. The simulation was conducted using CFD code and the Euler–Euler approach. The presented study relates to the non–reactive, steady-state, turbulent flow of water and carbon dioxide mixture in a 3D pipe. Separation phenomenon between phases is observed. The solution was obtained using a mixture model. Different values...
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Molecular Modelling of the Neurophysin II/Vasopressin Complex
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Comment on “Molecular Origin of Anticooperativity in Hydrophobic Association”
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Molecular Modeling of the Neurohypophyseal Receptor/Atosiban Complexes
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Multigap superconducting state in molecular metallic hydrogen
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Molecular Classification of Low-Grade Diffuse Gliomas
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Coherent electron transport in hydrocarbon molecular devices
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Hubbard operators approach to the transport in molecular junctions
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Molecular basis of TRF proteins and their interactions with peptides
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MOLECULAR SIMULATIONS OF NEOCARZINOSTATIN CHROMOPHORE RELEASE MECHANISM
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A ferrocene-templated Pd-bearing molecular reactor
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Professor Edward Borowski and molecular aspects of chemotherapy.
PublicationPrzedstawiono sylwetkę naukową i krótkie podsumowanie najważniejszych osiągnięć badawczych profesora Edwarda Borowskiego. Profesor Borowski jest autorem lub współautorem około 800 publikacji naukowych oraz 70 patentów, a jego prace były cytowane ponad 1100 razy. Do najważniejszych osiągnięć prof. Borowskiego i Jego zespołu naukowego należy zaliczyć: izolację i charakterystykę antybiotyków peptydowych, tetainy i edeiny oraz antybiotyków...
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Do positrons measure atomic and molecular diameters?
PublicationWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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Atomistic Surrogate-Based Optimization for Simulation-Driven Design of Computationally Expensive Microwave Circuits with Compact Footprints
PublicationA robust simulation-driven design methodology for computationally expensive microwave circuits with compact footprints has been presented. The general method introduced in this chapter is suitable for a wide class of N-port un-conventional microwave circuits constructed as a deviation from classic design solutions. Conventional electromagnetic (EM) simulation-driven design routines are generally prohibitive when applied to numerically...
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A biochemical multi-species quality model of a drinking water distribution system for simulation and design
PublicationDrinking Water Distribution Systems (DWDSs) play a key role in sustainable development of modern society. They are classified as critical infrastructure systems. This imposes a large set of highly demanding requirements on the DWDS operation and requires dedicated algorithms for on-line monitoring and control to tackle related problems. Requirements on DWDS availability restrict the usability of the real plant in the design phase....
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Validity of impedance spectra obtained by dynamic electrochemical impedance spectroscopy verified by Kramers-Kronig transformation.
PublicationArtykuł przedstawia weryfikację wiarygodności widm impedancyjnych otrzymanych za pomocą niedawno wprowadzonej techniki eksperymentalnej - Dynamicznej Elektrochemicznej Spektroskopii Impedancyjnej (Dynamic Electrochemical Impedance Spectroscopy, DEIS). Technika ta zakłada, że badany system jest pseudostacjonarny jeśli czas pomiaru jest odpowiednio krótki. Czas potrzebny na otrzymanie pojedynczego spektrum zależy od długości okna...
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Simplified approach to assess the dynamic response of a container ship subjected to bow slamming load
PublicationSimplified approach to assess the dynamic response of a container ship subjected to the bow slamming load, resulting in a transient vibratory response, typically called a 'whip-ping', is presented. The accurate numerical modelling is very complex and involves cou-pling of the hydrodynamic and structural solution at every time step, leading to huge com-putational and workload cost. Thus, the one-way coupling methodology is adopted,...
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Co-simulation strategy of transient CFD and heat transfer in building thermal envelope based on calibrated heat transfer coefficients
PublicationThe paper presents a strategy to develop a fully transient numerical model of a heat transfer in building, using a transient CFD model of indoor air and a thermal envelope model, running in a co-simulation. The strategy relies on the utilization of RANS with a high-Re turbulence model and a wall function, which enables to use a coarse computational mesh limiting the computational time. Since wall functions give invalid heat transfer...
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Test Stand for Metamaterials Dynamic Properties Examination
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A Concept of Mechatronic design for a Surveillance of Dynamic Systems
PublicationW publikacji przedstawiono zastosowanie koncepcji projektowania mechatronicznego w nadzorowaniu systmów dynamicznych. W szczególności są to aktywne nadzorowanie drgań podczas frezowania oraz nadzorowanie ruchu platformy 3-kołowej. Przy tworzeniu opisywanych rozwiązań zastosowano techniki projektowania wirtualnego, symulacjje komputerowe jaki w technice Hardware-in-the-Loop. W pracy zamieszczono także przykładowe wyniki badań eksperymentalnych...
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Polish experience of dynamic tests for bored piles
PublicationPrzedstawiono zastosowanie badań dynamicznych, DLT, do oceny nośności wierconych pali wielkośrednicowych.Na podstawie badań terenowych, dla dwóch obiektów mostowych, wykonano badania dynamiczne (DLT) oraz korelacyjne badania statyczne (ASPLT). Określono pełną krzywą osiadania. Uzyskano dobrą zgodność krzywych obciążenie - osiadanie dla zakresu obciążeń roboczych.
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A novel dynamic noise maps visualization tool
PublicationW referacie przedstawiono aplikację realizujacą wizualizację dynamicznych map akustycznych zintegrowaną z multimedialnym systemem monitoringu hałasu. Moduł ten został oparty na nowym podejściu do wykreślania dynamicznych map, w referacie przedstawiono porównanie wyników uzyskanych metodami tradycyjnymi i zaproponowaną metodą. Słowa kluczowe: dynamiczne mapy, wizualizacja, monitoring, hałas, system GIS
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The influence of carbon dioxide on dynamic thermography results
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Implementation of Active Dynamic Thermography in medical diagnostics
PublicationW pracy przedstawiono wyniki badań wdrożeniowych Aktywnej Termografii Dynamicznej w diagnostyce wybranych chorób.
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Static and dynamic analysis of thin-walled frames
PublicationW pracy przedstawiono model ramy zbudowanej z elementów cienkościennych o przekrojach otwartych stosowany w analizie statycznej i dynamicznej za pomocą metody elemntów skończonych. Model składa się z elementów opisanych teorią prętów cienkościennych o przekrojach nieodkształcalnych oraz superelementów węzłowych. Proponowany model pozwala na ujęcie w analizie efektów bimomentowych oraz deformacji konstrukcji w miejscach lokalizacji...
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Primary role identification in dynamic social networks
PublicationIdentyfikacja ról w sieci społecznej jest jednym z podstawowych zagadnień analizy takich sieci. W artykule przedstawiamy nowe podejście do tego zagadnienia. Pokazujemy w jaki sposób można dokonać identyfikacji ról poprzez wykorzystanie zaproponowanego modelu zachowań aktorów. Model taki tworzą podgrafy wzorcowe oraz diagramy stanów okreslające sekwencje aktywności w zachowaniu aktorów. Na bazie wyznaczonych modeli zachowań oraz...
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The dynamic thermal properties of aerogel-incorporated concretes
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Fading modelling in dynamic off-body channels
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Data processing methods for dynamic medical thermography.
PublicationArtykuł przedstawia zastosowanie nowej metody syntezy obrazów w termografii dla potrzeb opisu ilościowego właściwości termicznych tkanek. Opis taki umożliwia różnicowanie przypadków medycznych. Metodę zastosowania dla licznych pomiarów fantomowych i in vitro w eksperymentach na zwierzętach (świnia domowa). Przedstawiono i omówiono rezultaty prac.
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Dynamic effects during emptying of large silos.
PublicationPublikacja obejmuje zagadnienie rezonansowych efektów dynamicznych występujących podczas opróżniania silosów zawierających materiały sypkie
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Fading Modelling in Dynamic Off-Body Channels
PublicationThis paper presents an off-body fading channel model for Body Area Networks. The proposed model, based on both simulations and measurements at 2.45 GHz in a realistic indoor environment, consists of three components: mean path loss, body shadowing, and multipath fading. The first is modelled as a log function of distance, the path loss exponent being in between 0.4 and 1.6. A statistical perspective is taken for the other two components,...
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Dynamic Perfect hashing with finite-state automata
PublicationMinimalna doskonała funkcja mieszająca dostarcza odwzorowania zbioru n niepowtarzalnych słów w zwarty zakres n liczb całkowitych. Gdy jest realizowane za pomocą automatów skończonych, odwzorowanie wynika z porządku słów (zwykle alfabetycznego) w zbiorze. Dodanie nowych słów zmieniłoby porządek słów rozpoznawanych przez automat, zmieniając całe odwzorowanie i czyniąc je bezużytecznym w wielu dziedzinach. Dlatego nazywamy je statycznym....
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Vibration surveillance of dynamic systems and production processes
PublicationPraca dotyczy poszukiwania sposobów minimalizacji poziomu drgań podczas pracy maszyn i urządzeń wykonujących określone procesy robocze. Do modelowania dyskretnego wykorzystano metodę elementów skończonych. Rozważano dynamikę niestacjonarnego dyskretnego układu sterowanego, którego zachowanie opisano we współrzędnych uogólnionych, jak również - układu hybrydowego. Ten ostatni uzyskano dzięki wyodrębnieniu z całości podukładu stacjonarnego,...