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Entropic Measures of Complexity of Short-Term Dynamics of Nocturnal Heartbeats in an Aging Population
PublikacjaTwo entropy-based approaches are investigated to study patterns describing differences in time intervals between consecutive heartbeats. The first method explores matrices arising from networks of transitions constructed following events represented by a time series. The second method considers distributions of ordinal patterns of length three, whereby patterns with repeated values are counted as different patterns. Both methods provide...
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Improving Control Dynamics of PMSM Drive by Estimating Zero-Delay Current Value
PublikacjaDynamic performance of current control loop still remains crucial for position-, speed-, and torque-controlled drives. In the study, a current loop solution has been designed for field oriented control of permanent magnet synchronous motors (PMSM). It enhances typical PI controller with an estimator of zero-delay current (ZDC) value. The ZDC estimation allows for selecting substantially higher controller gain. It reduces control...
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Systems, environments, and soliton rate equations: A non-Kolmogorovian framework for population dynamics
PublikacjaSoliton rate equations are based on non-Kolmogorovian models of probability and naturally include autocatalytic processes. The formalism is not widely known but has great unexplored potential for applications to systems interacting with environments. Beginning with links of contextuality to non- Kolmogorovity we introduce the general formalism of soliton rate equations and work out explicit examples of subsystems interacting with...
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Quantum corrections to phi^4 model solutions and applications to Heisenberg chain dynamics
PublikacjaThe Heisenberg spin chain is considered in φ^4 model approximation. Quantum corrections to classical solutions of the one-dimensional φ^4 model within the correspondent physics are evaluated with account of rest d−1 dimensions of a d-dimensional theory. A quantization of the model is considered in terms of spacetime functional integral. The generalized zeta-function formalism is used to renormalize and evaluate the functional integral...
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Comparative molecular dynamics simulations of amphotericin B-cholesterol/ergosterol membrane channels
PublikacjaBadania polegały na przeprowadzeniu porównawczej dynamiki molekularnej dla dwóch typów kanałów amfoterycyny B. Obie symulacje różniły się rodzajem sterolu (cholesterol lub ergosterol). Na podstawie wyników przeprowadzonych prac ustalono jakie elementy strukturalne badanych kanałów mogą być odpowiedzialne za selektywne działanie amfoterycyny B.
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The dynamics of the total outputs of Japanese information and communication technology sectors: A further study
PublikacjaThe purpose of this study is to continue the previous studies which discussed the impacts of the changes of final demands on the total outputs of the Information and Communication Technology (ICT) sectors of the specific country. More specifically, this study aims to conduct a deeper analysis regarding these impacts. This study focuses on the case of Japan. This study employs a demand-pull Input-Output (IO) quantity model, one...
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Structural Insights into σ1 Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations
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Dynamics control of powered hydraulic roof supports in the underground longwall mining complex
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Molecular Dynamics of Complexes of Atosiban with Neurohypophyseal Receptors in the Fully Hydrated Phospholipid Bilayer
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Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations
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Kinetics of spinodal decomposition in the Ising model with dynamic lattice liquid (DLL) dynamics
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Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations
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Room‐Temperature Multiferroicity and Magnetization Dynamics in Fe/BTO/LSMO Tunnel Junction
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The ice phenomena dynamics of small anthropogenic water bodies in the Silesian Upland, Poland
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Femtosecond studies of the excited-state dynamics of ester-alkyloxy substituted zinc phthalocyanines
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Fast dynamics in the optical storage with Langmuira-Blodgett films of a diazocrown ether molecule
PublikacjaMolekuły z resztą azobenzenu badano z punktu widzenia licznych aplikacji wykorzystujących cykle fotoizomeryzacji trans-cis-trans, wiodących do uporządkowania cząsteczek, a nawet do transportu masy w mikroskali. Ważnym ograniczeniem dla tych materiałów jest powolna dynamika procesu porządkowania, wymagającego molekularnych przekształceń. W tej pracy informujemy o filmach Langmuira-Blodgett (LB) pochodnej eteru azokoronowego (29-membered...
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Molecular dynamics insights into protein‐glycosaminoglycan systems from microsecond‐scale simulations
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Bistability in a One-Dimensional Model of a TwoPredators-One-Prey Population Dynamics System
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2D numerical simulation of tear film dynamics: Effects of shear-thinning properties
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Team dynamics in emergency surgery teams: results from a first international survey
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Study of the Flow Dynamics of Surface Water Masses in the Area of the Coastal Gulf of Gdansk
PublikacjaThe paper describes two methods of predicting the movement of small objects with surface water masses. One of the methods uses graph theory to describe the motion of water masses in port docks. The results of this study were compared to a simulation using the hydrodynamic numerical model M3D. The results obtained in a virtual environment were related to the experiments in the real world. In the coastal area of the Gulf of Gdansk,...
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Takagi-Sugeno Fuzzy Model of Dissolved Oxygen Concentration Dynamics in a Bioreactor at WWTP
PublikacjaThe importance of dissolved oxygen concentration controlinaerationtanksofabioreactoratflow-throughwastewater treatment plant (WWTP) can easily be justified by technological requirements as well as simple economics. Firstly, appropriate levels of dissolved oxygen concentration are essential for the vitality of microorganisms that comprise the bioreactor. Secondly, the costs of dissolved oxygen concentration control related to the...
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Molecular dynamics and verisimilitude - to what extent can one trust a computational simulation?
PublikacjaFor the last several tens of years, computer simulations have become of undeniable importance. Molecular Dynamics (MD) simulation techniques are used to examine the phenomena which occur at the level that cannot be observed directly. Thus, they can be successfully exploited in many different scientific fields such as: materials science, applied mathematics and theoretical physics, biochemistry, biophysics or drug design. Despite...
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Assessment of flexural beam behaviour theories used for dynamics and wave propagation problems
PublikacjaW pracy przedstawiono i porównano teorie belek zginanych począwszych od teorii elementarnych, aż do teorii wyższych rzędów. Przedstawiono krzywe dyspersi dla poszczególnych teorii i na ich podstawione oszacowano zakres stosowalności danej teorii.
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Experimental Study on Dynamics of Wooden House Wall Panels with Different Thermal Isolation
PublikacjaWood frame buildings are very popular in regions that are exposed to different dynamic excitations including earthquakes. Therefore, their seismic resistance is really important in order to prevent structural damages and human losses. The aim of the present paper is to show the results of experimental tests focused on the dynamic response of wall panels of a wooden frame building with thermal isolation made of mineral wool and...
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A spline-based FE approach to modelling of high frequency dynamics of 1-D structures
PublikacjaIn this paper a computational methodology leading to the development of a new class of FEs, based on the application of continuous and smooth approximation polynomials, being splines, has been presented. Application of the splines as appropriately defined piecewise elemental shape functions led the authors to the formulation of a new approach for FEM, named as spFEM, where contrary to the well-known NURBS approach, the boundaries...
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Design and computational fluid dynamics analysis of the last stage of innovative gas-steam turbine
PublikacjaResearch regarding blade design and analysis of flow has been attracting interest for over a century. Meanwhile new concepts and design approaches were created and improved. Advancements in information technologies allowed to introduce computational fluid dynamics and computational flow mechanics. Currently a combination of mentioned methods is used for the design of turbine blades. These methods enabled us to improve flow efficiency...
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Numerical tests of time-stepping schemes in the context of FEM for 6-field shell dynamics
PublikacjaThe paper deals with integration of dynamic equations of irregular shells performed with relatively long time steps. Numerical instability appearing often in this kind of analysis motivated the authors to present some studies based on numerical tests referring to convergence problems of finite element analysis as well the applied stability conditions. The analysis is carried out on simulations of shell dynamics with the where the...
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublikacjaUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublikacjaWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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An adaptive-noise Augmented Kalman Filter approach for input-state estimation in structural dynamics
PublikacjaThe establishment of a Digital Twin of an operating engineered system can increase the potency of Structural Health Monitoring (SHM) tools, which are then bestowed with enhanced predictive capabilities. This is particularly relevant for wind energy infrastructures, where the definition of remaining useful life is a main driver for assessing the efficacy of these systems. In order to ensure a proper representation of the physical...
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Bistability in a One-Dimensional Model of a Two-Predators-One-Prey Population Dynamics System
PublikacjaIn this paper, we study a classical two-predators-one-prey model. The classical model described by a system of three ordinary differential equations can be reduced to a one-dimensional bimodalmap. We prove that this map has at most two stable periodic orbits. Besides, we describe the bifurcation structure of the map. Finally, we describe a mechanism that leads to bistable regimes. Taking this mechanism into account, one can easily...
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An automatic selection of optimal recurrent neural network architecture for processes dynamics modelling purposes
PublikacjaA problem related to the development of algorithms designed to find the structure of artificial neural network used for behavioural (black-box) modelling of selected dynamic processes has been addressed in this paper. The research has included four original proposals of algorithms dedicated to neural network architecture search. Algorithms have been based on well-known optimisation techniques such as evolutionary algorithms and...
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Thermodynamics, size, and dynamics of zwitterionic dodecylphosphocholine and anionic sodium dodecyl sulfate mixed micelles
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Fem and time stepping procedures in non-linear dynamics of flexible branched shell structures.
PublikacjaW pracy dyskutowano problemy całkowania równań ruchu, sformułowanych w ramach nieliniowej sześcioparametrowej teorii powłok. Główne myśli dotyczą zbieżności rozwiązań uzyskanych w procesie aproksymacji przestrzennej i czasowej oraz analizy stabilności rozwiązań MES.
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Molecular aspects of the interaction between amphotericin B and a phospholipid bilayer: molecular dynamics studies.
PublikacjaAmfoterycyna B jest antybiotykiem z grupy polienów makrolidowych. Stosowany jest on w leczeniu układowych infekcji grzybowych. Wiadomo że związek ten oddziałuje ze składnikami błon lipidowych i tworzy kanały. W przedstawianej pracy prezentowane są wyniki symulacji przeprowadzonej dynamiką molekularną układu składającego się z 200 cząsteczek lipidów DMPC i jednej cząsteczki amfoterycyny ułożonej na powierzchni błony. Z przeprowadzonej...
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Fractional neutron point kinetics equations for nuclear reactor dynamics – Numerical solution investigations
PublikacjaThis paper presents results concerning numerical solutions to a fractional neutron point kinetics model for a nuclear reactor. The paper discusses and expands on results presented in (Espinosa-Paredes et al., 2011). The fractional neutron point kinetics model with six groups of delayed neutron precursors was developed and a numerical solution using the Edwards’ method was proposed (Edwards et al., 2002). The mathematical model...
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The dynamics of the total output of the Japanese fisheries sector: An analysis using input-output approach
PublikacjaThe purpose of this study is to investigate the dynamics of the total output of the fisheries industry when the changes of the final demand occur. This study focuses on the case of Japan. This study employs a demand-pull Input-Output (IO) quantity model, one of the calculation instruments in the IO analysis, as an analysis tool. Two conditions are included in calculation and analysis parts, namely (1) “whole sector change”, and...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublikacjaInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Dynamics of Microbiome Changes in the Endometrium and Uterine Cervix during Embryo Implantation: A Comparative Analysis
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Population dynamics of Baltic herring since the Viking Age revealed by ancient DNA and genomics
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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
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Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublikacjaHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...
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Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublikacjaThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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Triticale extrudates – Changes of macrostructure, mechanical properties and molecular water dynamics during hydration
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Combining tight-binding and molecular dynamics methods to model the behaviour of metals in the plastic regime
PublikacjaOpisujemy zastosowanie metody dwuskalowej (kwantowo-klasycznej) w zastosowaniu do metali. Region energetycznie najważniejszy jest traktowany kwantowo, podczas gdy reszta układu jest traktowana klasycznie. Wprowadzamy własną implementację metody oraz przedstawiamy uzyskane wyniki dla metali.
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Non-linearity of multibody dynamic equations with respect to Lagrange multipliers: application to railway dynamics
PublikacjaPraca koncentruje się na dynamice układów wieloczłonowych z zamkniętymi łańcuchami członów. Głównym punktem zainteresowania jest modelowanie układów z występującymi nieliniowymi zależnościami opisującymi wpływ siły mnożników Lagrange'a na dynamikę układu (nieliniowe modele siły tarcia.). Aby zbudować model dynamiki układu zawierającego zamknięte łańcuchy członów, wspomniane łańcuchy są "rozcinane" i budowana jest struktura drzewa...
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Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study.
PublikacjaAmphotericin B (AmB) is an effective but very toxic antifungal antibiotic. In our laboratory a series of AmB derivatives of improved selectivity of action was synthesized and tested. To understand molecular basis of this improvement, comparative conformational studies of amphotericin B and its two more selectivederivatives were carried out in an aqueous solution and in a lipid membrane. These molecular simulation studies revealed...