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Search results for: molecular dynamic simulation
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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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Simulation of perovskite-based CuI/CH3NH3PbI3/TiO2 solar cell performance
Open Research DataThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/TiO2 model structure (Model 1) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of perovskite-based CuI/CH3NH3PbI3/SnO2 solar cell performance
Open Research DataThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/SnO2 model structure (Model 2) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of perovskite-based CuI/CH3NH3PbI3/ZnO solar cell performance
Open Research DataThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/ZnO model structure (Model 3) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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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,...
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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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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and GFS data as initial conditions
Open Research DataThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from Global Forecast System (GFS). Simulation was performed for two starting hours: at 00:00...
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Simulation of the derecho event in Poland of 11th August 2017 using the WRF model and GDAS data as initial conditions
Open Research DataThis series contains datasets related to the forecasting of a severe weather event, a derecho, in Poland on 11 August 2017. The simulations were conducted using the Weather Research and Forecasting (WRF) model version 4.2.1 with initial and boundary conditions from Global Data Assimilation System (GDAS). Simulation was performed for two starting hours:...