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Quantitative Active Dynamic Thermal IR-Imaging and Thermal Tomography in Medical Diagnostics
Publikacja.
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Electrochemical Evaluation of Sustainable Corrosion Inhibitors via Dynamic Electrochemical Impedance Spectroscopy
PublikacjaFinding suitable measurement methods for the effective management of electrochemical problems is of paramount importance, particularly for improving efficiency in corrosion protection. The need for accurate measurement techniques specific to nonstationary conditions has long been recognized, and promising approaches have emerged. This chapter introduces dynamic electrochemical impedance spectroscopy as a novel advancement in electrochemistry...
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Nonlocalized thermal behavior of rotating micromachined beams under dynamic and thermodynamic loads
PublikacjaRotating micromachined beams are one of the most practical devices with several applications from power generation to aerospace industries. Moreover, recent advances in micromachining technology have led to huge interests in fabricating miniature turbines, gyroscopes and microsensors thanks to their high quality/reliability performances. To this end, this article is organized to examine the axial dynamic reaction of a rotating...
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Optimal Rotating Receiver Angles Estimation for Multicoil Dynamic Wireless Power Transfer
PublikacjaThis study proposed an approach to dynamic wireless charging that uses a rotating receiver coil. Our simulation study focused on the verification of a novel way of increasing the coupling coefficient and power transfer stability by following the flux of the transmitting coils. To obtain the highest possible coupling by means of the FEM analysis, we studied the optimization of the trajectory of the angular velocity of the rotating...
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On dynamic modeling of piezomagnetic/flexomagnetic microstructures based on Lord–Shulman thermoelastic model
PublikacjaWe study a time-dependent thermoelastic coupling within free vibrations of piezomagnetic (PM) microbeams considering the flexomagnetic (FM) phenomenon. The flexomagneticity relates to a magnetic field with a gradient of strains. Here, we use the generalized thermoelasticity theory of Lord–Shulman to analyze the interaction between elastic deformation and thermal conductivity. The uniform magnetic field is permeated in line with...
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Research on the effect of low-sulphur marine fuels on the dynamic characteristics of a CI engine
PublikacjaThe implementation of low-sulphur, so-called modified marine fuels into operation requires prior labora- tory engine tests to assess the energy, emission and structural effects of their usage. This type of research are carried out on the test bed of a diesel engine as a small-scale physical model that reproduces the adequate design and process (parametric) features of a full-size marine engine. Their key stage is to determine the energy...
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Dynamic simulation as a tool for evaluation of the nitrogen removal capabilities at the "Gdańsk-Wschód" WWTP
PublikacjaCelem badań było przedstawienie możliwości zastosowania złożonego modelu biokinetycznych ASM2d do symulacji procesu usuwania azotu w oczyszczalni ścieków ''Wschód'' w Gdańsku. Szybkość procesów nitryfikacji i denitryfikacji została wyznaczona w warunkach laboratoryjnych za pomocą tzw. testów zlewkowych. Wyniki tych badań zostały wykorzystane do kalibracji modelu, w trakcie której zmieniano wartości tylko 5 parametrów kinetycznych....
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Dynamic control of the receiving beam horizontal cross-section in the side scan sonar
PublikacjaW skonstruowanych przed kilkunastu laty a obecnie modernizowanych sonarach bocznych jako jeden z zabiegów modernizacyjnych wprowadzono dynamiczną regulację kąta rozwarcia odbiorczej charakterystyki kierunkowej w przekroju horyzontalnym. Regulacja taka zapewnia quasi-stałą rozdzielczość liniową sonaru (zamiast stałej rozdzielczości kątowej) przy odbiorze sygnałów echa ze wzrastających odległości od wykrywanych celów. W efekcie tego...
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Comparison of corrosion resistance of al-alloys by means of dynamic electrochemical impedance spectroscopy
PublikacjaPrzeprowadzono badania metodą dynamicznej elektrochemicznej spektroskopii impedancyjne stopów 1100 i 5162. Zaproponowano zastępcze modele elektryczne opisujące zachowanie się stopów w warunkach ekspozycji w roztworach zawierających wysokie stężenie jonów chlorkowych. Wyznaczono zmiany podstawowych parametrów elektrycznych układów zastępczych od potencjału. Stwierdzono wyższą podatność na korozję stopu 5162 w porównaniu ze stopem...
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Dynamic FE simulations of buckling process in thin-walled cylindrical metal silos
PublikacjaW artykule przedstawiono wyniki dynamicznej analizy wyboczeniowej cienkościennych silosów metalowych o przekroju kołowym. Analizy MES wykonano dla wstępnych imperfekcji geometrycznych o różnym kształcie i amplitudzie. Wyniki analizy dynamicznej porównano z analizami statycznymi.
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Dynamics of Asymmetric Conflict: Pathways toward Terrorism and Genocide
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SAE International Journal of Vehicle Dynamics Stability and NVH
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Dynamics of Continuous, Discrete and Impulsive Systems Series A: Mathematical Analysis
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Ocena i predykcja dynamiki epidemii COVID-19 na podstawie obecności wirusa SARS-CoV-2 w ściekach
PublikacjaCOVID-19 - wywołany przez wirusa SARS-CoV-2, prowadzący m.in. do ostrej niewydolności oddechowej, spowodował kryzys w służbie zdrowia i istotne implikacje społeczno-gospodarcze. Główną drogą przenoszenia SARS-CoV-2 jest droga kropelkowa, czyli aerozole z dróg oddechowych, generowane przez kaszel, kichanie i mówienie. Zakażenie SARS-CoV-2 może nie tylko wpływać na układ oddechowy, powodując gorączkę, kaszel, wyciek z nosa, duszność...
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Analiza modalna konstrukcji stanowiska badawczego dynamiki małogabarytowych wirników przy wykorzystaniu wzbudników drgań część 1. badania eksperymentalne
PublikacjaStreszczenie: W artykule przedstawiono przebieg i wyniki eksperymentalnej analizy modalnej konstrukcji stanowiska do badania wirników małogabarytowych, które miały w drugiej części pracy posłużyć do weryfikacji stworzonego modelu symulacyjnego. Wymuszeniem były dwa wzbudniki drgań, modułem akwizycji danych był SCADAS Mobile, a środowiskiem, w którym pracowano był Test.Lab 11 B. Obiekt badań podwieszono na elastycznych linach by...
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Analiza modalna konstrukcji stanowiska badawczego dynamiki małogabarytowych wirników przy wykorzystaniu wzbudników drgań. cz. II badania symulacyjne
Publikacjastreszczenie: celem niniejszego artykułu było przedstawienie eksperymentalnej i symulacyjnej analizy modalnej stanowiska vibstand. w pracy przedstawiono dokładne wyniki badań symulacyjnych oraz skrótowo wyniki badań eksperymentalnych w celu porównania wyników. dokładne wyniki badań eksperymentalnych przedstawione zostały w części pierwszej artykułu (analiza modalna konstrukcji stanowiska badawczego dynamiki małogabarytowych wirników...
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Analiza modalna konstrukcji stanowiska badawczego dynamiki małogabarytowych wirników przy wykorzystaniu wzbudników drgań. cz. I. badania eksperymentalne.
Publikacjastreszczenie: w artykule przedstawiono przebieg i wyniki eksperymentalnej analizy modalnej konstrukcji stanowiska do badania wirników małogabarytowych, które miały w drugiej części pracy posłużyć do weryfikacji stworzonego modelu symulacyjnego. wymuszeniem były dwa wzbudniki drgań, modułem akwizycji danych był scadas mobile, a środowiskiem, w którym pracowano był test.lab 11 b. obiekt badań podwieszono na elastycznych linach by...
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Firing map for periodically and almost-periodically driven integrate-and-fire models: a dynamical systems approach
PublikacjaWe consider the Leaky Integrate-and-Fire and Perfect Integrator models of neuron’s dynamics with the input function being periodic and almost-periodic (in the sense of Stepanov). In particular we analyze properties and dynamics of the so-called firing map, which iterations give timings of consecutive spikes of a neuron. In case of a periodic input function we provide a detailed description of the sequence of interspike-intervals,...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublikacjaTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublikacjaSingle-particle cryogenic electron microscopy (cryo-EM) has revolutionized the field of the structural biology, providing an access to the atomic resolution structures of large biomolecular complexes in their near-native environment. Today’s cryo-EM maps can frequently reach the atomic-level resolution, while often containing a range of resolutions, with conformationally variable regions obtained at 6 Å or worse. Low resolution...
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublikacjaMolecular 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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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Editorial: smart modeling support for managing complexities and dynamics of knowledge-based systems-part 1
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Adsorption dynamics of chlorinated hydrocarbons from multi-component aqueous solution onto activated carbon
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UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics
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Molecular dynamics simulation of human neurohypophyseal hormone receptors complexed with oxytocin—modeling of an activated state
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Orientational Order and Dynamics of Nematic Multipodes Based on Carbosilazane Cores Using Optical and Dielectric Spectroscopy
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Combining Computational Fluid Dynamics with a Biokinetic Model for Predicting Ammonia and Phosphate Behavior in Aeration Tanks
PublikacjaThe aim of this study was to use computational fluid dynamics for predicting the behavior of reactive pollutants (ammonia and phosphate) in the aerobic zone of the bioreactor located at the Wschod wastewater treatment plant in Gdansk, Poland. The one-dimensional advection-dispersion equation was combined with simple biokinetic models incorporating the Monod-type expressions as source terms for the two pollutants. The problem was...
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On dynamics of flexible branched shell structures undergoing large overall motion using finite elements
PublikacjaZaprezentowano autorski algorytm do analizy dynamicznej powłok sprężystych oparty na niejawnym schemacie Newmarka. Rozważania dotyczą całkowania po czasie dynamicznych równań ruchu sformułowanych w ramach nieliniowej sześcioparametrowej teorii powłok. Opracowanie zawiera pewne elementy analizy statycznej, poprzedzającej badania dynamiczne. Przykłady numeryczne prezentują zastosowanie algorytmu stanowią podstawową część pracy.
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublikacjaIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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The importance of the shape of the protein–water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublikacjaA single kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in the solvation shell change along with the nature of the neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water are not very different from bulk water. The local...
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublikacjaA brief review of some recent variable-fidelity aerodynamic shape optimization methods is presented.We discuss three techniques that—by exploiting information embedded in low-fidelity computationalfluid dynamics (CFD) models—are able to yield a satisfactory design at a low computational cost, usu-ally corresponding to a few evaluations of the original, high-fidelity CFD model to be optimized. Thespecific techniques considered here...
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Early stages of condensation from the gaseous phase in a H2O-N2 system: a molecular dynamics study.
PublikacjaW pracy przedstawiono wyniki symulacji wczesnych etapów kondensacji z fazy gazowej w układzie xH2O (1-x)N2. Przeanalizowano całkowitą liczbę klastrów, średni rozmiar klastra i rozmiar klastra maksymalnego w funkcji czasu.
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublikacjaPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublikacjaHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
PublikacjaExascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis on recent work from groups in the BioExcel Center of Excellence for High Performance Computing. We exemplified...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublikacjaIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Adaptive Dynamical Systems Modelling of Transformational Organizational Change: with Focus on Organizational Culture and Organizational Learning
PublikacjaTransformative Organizational Change becomes more and more significant both practically and academically, especially in the context of organizational culture and learning. However computational modeling and a formalization of organizational change and learning processes are still largely unexplored. This paper aims to provide an adaptive network model of transformative organizational change and translate a selection of organizational...
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A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
PublikacjaThe collisional system S3+ + H?S2+ + H+ has been studied using a time-dependent wavepacket methodologyin two-dimensions. Using available potential energy surfaces and coupling matrix elementsobtained from multireference ab initio calculations, five non-adiabatically coupled electronic states of1P symmetry have been included in the dynamical simulations. The collision has been studied in thelow energy regime of 1-10 eV. The wavepacket...
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The importance of the shape of the protein-water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublikacjaSingle kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in solvation shell change along with the nature of neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water is not very different from bulk water. The local values of...
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Adaptive Dynamical Systems Modelling of Transformational Organizational Change with Focus on Organizational Culture and Organizational Learning
PublikacjaTransformative Organizational Change becomes more and more significant both practically and academically, especially in the context of organizational culture and learning. However computational modeling and a formalization of organizational change and learning processes are still largely unexplored. This paper aims to provide an adaptive network model of transformative organizational change and translate a selection of organizational...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublikacjaThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublikacjaThe 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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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublikacjaUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublikacjaA 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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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublikacjaThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Active dynamic thermography method for TRAM flap blood perfusion mapping in breast reconstruction
PublikacjaThis paper presents the new method of the transverse rectus abdominis musculocutaneous flap blood perfusion mapping based on the active dynamic thermography. The method is aimed at aiding a surgeon during breast reconstruction procedure. A pair of dTnorm and t90_10 parameters were used as parametric image descriptors of the flap blood perfusion. The method was tested on 38 patients that were subjected to breast reconstruction procedure....
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Numerical Evaluation of Dynamic Response of a Steel Structure Model under Various Seismic Excitations
PublikacjaThe present paper reports the results of the study, which was designed to perform a numerical evaluation of dynamic response of a single-storey steel structure model. The experimental model was previously subjected to a number of different earthquake ground motions during an extensive shaking table investigation. The analyzed structure model was considered as a 1-DOF system with lumped parameters, which were determined by conducting...
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Path planning algorithm for ship collisions avoidance in environment with changing strategy of dynamic obstacles
PublikacjaIn this paper a path planning algorithm for the ship collision avoidance is presented. Tested algorithm is used to determine close to optimal ship paths taking into account changing strategy of dynamic obstacles. For this purpose a path planning problem is defined. A specific structure of the individual path and fitness function is presented. Principle of operation of evolutionary algorithm and based on it dedicated application...
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Modal properties identification of a novel sandwich footbridge – Comparison of measured dynamic response and FEA
PublikacjaA modern sandwich composite footbridge made of high-tech materials, being an example of practical application of laminated composites in civil engineering, is presented. The in situ non-destructive testing of the footbridge, aiming to identify modal properties and pedestrian comfort, is described. The measured eigenmodes and eigenfrequencies are compared with numerically estimated values. Finite element analyses of the footbridge...