Wyszukiwarka
Filtry
wszystkich: 3783
-
Katalog
- Publikacje 3140 wyników po odfiltrowaniu
- Czasopisma 97 wyników po odfiltrowaniu
- Konferencje 4 wyników po odfiltrowaniu
- Osoby 71 wyników po odfiltrowaniu
- Projekty 25 wyników po odfiltrowaniu
- Zespoły Badawcze 8 wyników po odfiltrowaniu
- Kursy Online 157 wyników po odfiltrowaniu
- Wydarzenia 3 wyników po odfiltrowaniu
- Dane Badawcze 278 wyników po odfiltrowaniu
wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: dynamika kwantowa
-
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...
-
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...
-
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...
-
Molecular dynamics simulation of human neurohypophyseal hormone receptors complexed with oxytocin—modeling of an activated state
Publikacja -
Orientational Order and Dynamics of Nematic Multipodes Based on Carbosilazane Cores Using Optical and Dielectric Spectroscopy
Publikacja -
Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
Publikacja -
Adsorption dynamics of chlorinated hydrocarbons from multi-component aqueous solution onto activated carbon
Publikacja -
UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics
Publikacja -
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...
-
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...
-
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...
-
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...
-
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...
-
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,...
-
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...
-
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...
-
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...
-
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...
-
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...
-
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...
-
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).
-
Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
PublikacjaThe dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties...
-
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...
-
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...
-
Corrosion resistance evaluation of Al‐based alloys by means of dynamic electrochemical impedance spectroscopy
Publikacja -
Evaluation of corrosion inhibition of brass-118 in artificial seawater by benzotriazole using Dynamic EIS
Publikacja -
Identification analysis of dynamic changes in the composition of biogas and their impact on the operation of internal combustion engines
PublikacjaW pracy zamieszczono wyniki badań składu biogazu pozyskiwanego na komunalnym wysypisku śmieci. Pozyskiwany biogaz jest wykorzystywany do zasilania biogazowych zespołów prądotwórczych wyposażonych w silniki o zapłonie iskrowym dostosowanych do zasilania tym paliwem. Pozyskiwany biogaz powstaje w sposób naturalny w procesie beztlenowej fermentacji zachodzącej przez ok. 20 lat, w organicznej części pryzmy odpadów składowanych na wysypisku...
-
The dynamic of processes responsible for transformation of nitrogen compounds in hybrid wetlands systems in a temperate climate.
PublikacjaAnalizowano ilościowe i jakościowe przemiany związków azotu po poszczególnych stopniach oczyszczania w hybrydowych systemach hydrofitowych w Wiklinie i Sarbsku.
-
Dynamic Re-Clustering Leach-Based (Dr-Leach) Protocol for Wireless Sensor Networks
Publikacja -
The Application of Dynamic Electrochemical Impedance Spectroscopy (DEIS) Technique in Corrosion and Corrosion Inhibition Studies
Publikacjaorrosion studies have attracted considerable interest in the areas of materials chemistry and industrial chemistry, as it affects the direct and indirect costs of industry, leading to huge economic setbacks due to the need for repair, maintenance, and even shutdowns due corrosion damage. This new volume is a comprehensive resource that presents new and up-to-date, theoretical, and experimental corrosion inhibition studies.
-
Dynamic impedance measurements of the Direct Methanol Fuel Cell cathode at various operating temperatures
PublikacjaThis 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...
-
Modifications of silicate bioglass synthesis and composition for in vitro dissolution control: Static and dynamic assessment
PublikacjaA set of fifteen calcium-phosphate-silicate glass samples, varying in alkali, magnesium, silicon, and nitrogen content, was prepared, and their structural, thermal, and in vitro dissolution properties were analyzed. Infrared spectroscopy showed a high degree of depolymerization of the silicate network consisting mainly of Q2 and Q3 units. Thermal analysis showed that the silicon content primarily affects both the glass transition...
-
Application of quartz crystal microbalance and dynamic impedance spectroscopy to the study of copper corrosion inhibitors
PublikacjaThe study investigates the application of Dynamic Electrochemical Impedance Spectroscopy (DEIS) and Electrochemical Quartz Crystal Microbalance (EQCM) techniques to examine the corrosion inhibition of copper by Benzotriazole and Sodium Folate in a 0.1 M NaCl solution. DEIS, an advanced version of Electrochemical Impedance Spectroscopy (EIS), allows for real-time monitoring of non-stationary electrochemical systems,...
-
Dynamic fracture of brittle shells in a space-time adaptive isogeometric phase field framework
PublikacjaPhase field models for fracture prediction gained popularity as the formulation does not require the specification of ad-hoc criteria and no discontinuities are inserted in the body. This work focuses on dynamic crack evolution of brittle shell structures considering large deformations. The energy contributions from in-plane and out-of-plane deformations are separately split into tensile and compressive components and the resulting...
-
Merton-type default risk and financial performance: the dynamic panel moderation of firm size
PublikacjaPurpose – The main purpose of this study is to evaluate the probability of default and examine the relationship between default risk and financial performance, with dynamic panel moderation of firm size. Design/methodology/approach – This study utilizes a total of 1,500 firm-year observations from 2013 to 2018 using dynamic panel data approach of generalized method of moments to test the relationship between default risk and financial...
-
Digital processing of pulse signal from light-to-frequency converter under dynamic condition
Publikacja -
Microstructural evolution of 6061 aluminium alloy subjected to static and dynamic compression at low temperature
Publikacja -
Integrated geodetic and hydrographic measurements of the yacht port for nautical charts and dynamic spatial presentation
Publikacja -
Comparative analysis of positioning accuracy of Garmin Forerunner wearable GNSS receivers in dynamic testing
Publikacja -
Multicoil dynamic wireless power transfer topology with shared primary side compensation system
Publikacja -
Burn depths evaluation based on active dynamic IR thermal imaging - A preliminary study
Publikacja.
-
Cable stayed bridge over Vistula river in Plock. Dynamic analysis and site test
PublikacjaBudowę mostu przez rzekę Wisłę w Płocku ukończono w 2006 roku. Główne przęsło o długości 375 m zaprojektowano jako stalową konstrukcję podwieszoną. W celu weryfikacji konstrukcji zbudowano przestrzenny model MES. Badano zachowanie się konstrukcji mostu pod wpływem statycznego i dynamicznego obciążenia. W dalszym etapie przeprowadzono badania in - situ weryfikujące analizy numeryczne oraz założenia projektowe. Na bazie modelu MES...
-
Oiled soil washing in dynamic conditions by micellar surfactants solutions and obtained effluents treatment
PublikacjaZbadano możliwość zastosowania micelarnych roztworów biosurfaktantu (JBR 425), surfaktantów syntetycznych (Rokanolu NL5, NL6, NL8) i ich mieszanin (Rokanol NL6 : JBR 425) do wymywania oleju syntetycznego z gruntu w procesie mycia gleby w warunkach dynamicznych. Micelarne roztwory Rokanolu NL6 oraz NL8 wykazały nieznacznie wyższą efektywność wymywania oleju z gruntu w porównaniu z efektywnością usuwania oleju przy pomocy roztworów...
-
Earthquake-induced pounding between equal height buildings with substantially different dynamic properties
PublikacjaZderzenia pomiędzy konstrukcjami budowlanymi podczas trzęsień ziemi mogą prowadzić do znacznych uszkodzeń czy nawet całkowitego zniszczenia. Celem niniejszego artykuły jest analiza zderzeń pomiędzy budynkami o jednakowej wysokości i różnych parametrach dynamicznych. W artykule przedstawiono wyniki badań numerycznych przeprowadzonych na nieliniowych modelach dyskretnych o skupionych masach z wykorzystaniem nieliniowego modelu lepkosprężystego...
-
Evaluation of corrosion inhibition of brass -118 in artificial seawater by benzotriazole using dynamic EIS
PublikacjaPrzedstawiono wyniki korozji mosiądzu 118 w sztucznej wodzie morskiej oraz efekt inhibicyjny benzotriazolu (BTA) przy użyciu nowoczesnej dynamicznej elektrochemicznej spektroskopii impedancyjnej (DEIS). metoda ta pozwala śledzić dynamikę procesu korozyjnego i efektu inhibicyjnego poprzez ocenę parametrów elektrycznych obwodu zastępczego. Chwilowe widma impedancyjne rejestrowane przez 10h wykazują iż ekspozycja przez okres kilku...
-
Measurement of dynamic pulsations in bulk solid during silo discharging using ECT method
PublikacjaW pracy przedstawiono wyniki pomiarów pulsacji materiału sypkiego pomieroznych z zastosowaniem metody pomiarowej ECT. Analizę dynamicznych zmian koncetracji przperowadzono dla podstawowych(surowych) danych pomiarowych oraz danych zrekonstruowanych
-
Investigation effect of benzotriazole on the corrosion of brass-MM55 alloy in artificial seawater by dynamic EIS
PublikacjaW pracy przedstawiono wyniki badań impedancyjnych otrzymanych podczas ekspozycji stopu MM55 w środowisku sztucznej wody morskiej. Wykazano ścisłą korelację charakterystyk impedancyjnych ze stężeniem benzotriazolu. Przedstawiono czasową ewolucję ochronnego efektu inhibicyjnego.
-
Corrosion resistance evaluation of Al-based alloys by means of dynamic electrochemical impedance spectroscopy
PublikacjaW pracy przedstawiono wyniki badań stopów aluminium wykonane za pomocą dynamicznej elektrochemicznej spektroskopii. Na podstawie uzyskanych widm impedancyjnych zostały pokazane zmiany parametrów elektrycznego schematu zastępczego z potencjałem. Stwierdzono, że dodatek magnezu do badanego stopu obniża właściwości przeciwkorozyjne stopu.
-
Robust Parameter Estimation and Output Prediction for Reactive Carrier-Load Nonlinear Dynamic Networks
PublikacjaIn 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...
-
Creating dynamic maps of noise threat using pl-grid infrastructure; materiały konferencyjne
PublikacjaThis paper presents functionality and operation results of the system for creating dynamic maps of noise thread with the use of the PL-Grid infrastructure integrated with distributed sensors network for measuring, modeling and rendering noise level distribution. The work presented provides a demonstration of the services being prepared within the PLGrid Plus project. Specific computational environments, so called domain grids,...