Filters
total: 1339
filtered: 1088
displaying 1000 best results Help
Search results for: polarizable force fields
-
Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublicationOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
-
Analysis of magnetic disturbances of air platform caused by induced magnetisation
PublicationMagnetometric systems installed on air platforms like airplanes or helicopters are equipped in compensators of magnetic disturbances. Time changes of the platform's position caused generation of magnetic disturbances. The permanent and induced magnetization of ferromagnetic elements and eddy currents induced in conducting parts of the platform are sources of these disturbances. The linear model of magnetic disturbances of platforms...
-
Molecular dynamics and verisimilitude - to what extent can one trust a computational simulation?
PublicationFor 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...
-
Nonlinear Impedance as Possible Result of Ion-Polaron Interaction in Cu2O-Al2O3-SiO2 Glass
PublicationNonlinear a.c. impedance measurements were performed in Cu2O-Al2O3-SiO2 glass in wide frequency range. The obtained results shows that a large nonlinearity in the impedance signal is observed at moderate electric fields of an order 1V/mm. The contents of the third harmonics reaches about 10% and strongly depends on temperature and frequency. The investigated glass exhibits mixed electronic-ionic conductivity. Electronic conduction...
-
A comprehensive study on nonlinear hygro-thermo-mechanical analysis of thick functionally graded porous rotating disk based on two quasi three-dimensional theories
PublicationIn this paper, a highly efficient quasi three-dimensional theory has been used to study the nonlinear hygro-thermo-mechanical bending analysis of very thick functionally graded material (FGM) rotating disk in hygro-thermal environment considering the porosity as a structural defect. Two applied quasi three-dimensional displacement fields are assumed in which the strain along the thickness is not zero unlike most of the other plate...
-
FE analysis of a coupled energetic-statistical size effect in plain concrete beams with varying material properties.
PublicationThe numerical FE investigations of a coupled energetic-statistical size effect in unnotched concrete beams of similar geometry under quasi-static three point bending were performed within elasto-plasticity with non-local softening. The stochastic FE analyses were carried out with three different beam sizes. Deterministic calculations were performed with the uniform distribution of a uniaxial tensile strength. In statistical calculations...
-
Enhancing rheological muscle models with stochastic processes
PublicationPurpose: Biological musculoskeletal systems operate under variable conditions. Muscle stiffness, activation signals, and loads change during each movement. The presence of noise and different harmonic components in force production significantly influences the behaviour of the muscular system. Therefore, it is essential to consider these factors in numerical simulations. Methods: This study aims to develop a rheological mathematical...
-
Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
-
Medially positioned plate in first metatarsophalangeal joint arthrodesis
PublicationObjective The purpose of this study was to biomechanically compare the stability of first metatarsophalangeal (MTP1) joint arthrodesis with dorsally and medially positioned plates. Methods A physical model of the MTP1 joint consists of printed synthetic bones, a titanium locking plate and screws. In the experiments, samples with dorsally and medially positioned plates were subjected to loading of ground load character in a universal...
-
Hyperelastic Microcantilever AFM: Efficient Detection Mechanism Based on Principal Parametric Resonance
PublicationThe impetus of writing this paper is to propose an efficient detection mechanism to scan the surface profile of a micro-sample using cantilever-based atomic force microscopy (AFM), operating in non-contact mode. In order to implement this scheme, the principal parametric resonance characteristics of the resonator are employed, benefiting from the bifurcation-based sensing mechanism. It is assumed that the microcantilever is made...
-
Badania i analiza uwarunkowań propagacyjnych w środowisku uprzemysłowionym
PublicationGłówne osiągnięcia rozprawy: - wykonanie – zgodnie z wymaganiami normatywnymi zawartymi w zaleceniach ITU-R – nowatorskich badań tłumienia sygnału radiowego na terenie Głębokowodnego Terminalu Kontenerowego (ang. Deepwater Container Terminal - DCT) w Gdańsku i zebranie obszernego materiału pomiarowego, liczącego blisko 290 tysięcy przypadków propagacyjnych, - przeprowadzenie statystycznych badań przydatności wybranych znanych modeli...
-
Size reduction of ultra-wideband antennas with efficiency and matching constraints
PublicationAntenna design is a multifaceted task that involves handling of various performance figures concerning both electrical performance of the structure as well as its geometry. Simultaneous control of several objectives through rigorous optimization is very challenging and virtually impossible through conventional approaches such as parameter sweeping. In this work, we investigate size reduction of ultra‐wideband antenna structures...
-
Rapid redesign of multiband antennas with respect to operating conditions and material parameters of substrate
PublicationThis work addresses geometry parameter scaling of multi-band antennas for Internet of Things applications. The presented approach is comprehensive and permits re-design of the structure with respect to both the operating frequencies and material parameters of the dielectric substrate. A two-step procedure is developed with the initial design obtained from an inverse surrogate model constructed using a set of appropriately prepared...
-
Cost‐efficient performance‐driven modelling of multi‐band antennas by variable‐fidelity electromagnetic simulations and customized space mapping
PublicationElectromagnetic (EM) simulations have become an indispensable tool in the design of contemporary antennas. EM‐driven tasks, for example, parametric optimization, entail considerable computational efforts, which may be reduced by employing surrogate models. Yet, data‐driven modelling of antenna characteristics is largely hindered by the curse of dimensionality. This may be addressed using the recently reported domain‐confinement...
-
Rapid tolerance‐aware design of miniaturized microwave passives by means of confined‐domain surrogates
PublicationThe effects of uncertainties, primarily manufacturing tolerances but also incomplete information about operating conditions or material parameters, can be detrimental to the performance of microwave components. Quantification of such effects is essential to ensure a meaningful evaluation of the structure, in particular, its reliability under imperfect fabrication procedures. The improvement of the circuit robustness can be achieved...
-
Kriging metamodels and design re‐utilization for fast parameter tuning of antenna structures
PublicationThe paper addresses the problem of computationally efficient electromagnetic (EM)‐driven design closure of antenna structures. The foundations of the presented approach are fast kriging interpolation metamodels, utilized for two purposes: (a) producing a good starting point for further parameter tuning, and (b) yielding a reasonable Jacobian matrix estimate to jump‐start the optimization procedure. The models are rendered using...
-
Editorial for the special issue on advances in forward and inverse surrogate modeling for high-frequency design
PublicationThe design of modern‐day high‐frequency devices and circuits, including microwave/RF, antenna and photonic components, historically has relied on full‐wave electromagnetic (EM) simulation tools. Initially used for design verification, EM simulations are nowadays used in the design process itself, for example, for finding optimum values of geometry and/or material parameters of the structures of interest. In a growing number of...
-
EM‐driven constrained miniaturization of antennas using adaptive in‐band reflection acceptance threshold
PublicationNumerical optimization of geometry parameters is a critical stage of the design process of compact antennas. It is also challenging because size reduction is constrained by the necessity of fulfilling imposed electrical performance requirements. Furthermore, full‐wave electromagnetic (EM) analysis needs to be used for reliable performance evaluation of the antenna structure, which is computationally expensive. In this paper, an...
-
A bisection‐based heuristic for rapid EM‐driven multiobjective design of compact impedance transformers
PublicationDesign of microwave structures is a multiobjective task where several conflicting requirements have to be considered at the same time. For contemporary circuits characterized by complex geometries, multiobjective optimization cannot be performed using standard population‐based algorithms due to high cost of electromagnetic (EM) evaluations. In this work, we propose a deterministic approach for fast EM‐driven multiobjective design...
-
Recent Advances in Performance-Driven Surrogate Modeling of High-Frequency Structures
PublicationDesign of high‐frequency structures, including microwave and antenna components, heavily relies on full‐wave electromagnetic (EM) simulation models. Their reliability comes at a price of a considerable computational cost. This may lead to practical issues whenever numerous EM analyses are to be executed, e.g., in the case of parametric optimization. The difficulties entailed by massive simulations may be mitigated by the use of...
-
Variable‐fidelity modeling of antenna input characteristics using domain confinement and two‐stage Gaussian process regression surrogates
PublicationThe major bottleneck of electromagnetic (EM)-driven antenna design is the high CPU cost of massive simulations required by parametric optimization, uncertainty quantification, or robust design procedures. Fast surrogate models may be employed to mitigate this issue to a certain extent. Unfortunately, the curse of dimensionality is a serious limiting factor, hindering the construction of conventional data-driven models valid over...
-
A Novel Trust-Region-Based Algorithm with Flexible Jacobian Updates for Expedited Optimization of High-Frequency Structures
PublicationSimulation-driven design closure is mandatory in the design of contemporary high-frequency components. It aims at improving the selected performance figures through adjustment of the structure’s geometry (and/or material) parameters. The computational cost of this process when employing numerical optimization is often prohibitively high, which is a strong motivation for the development of more efficient methods. This is especially...
-
Low-cost multi-criterial design optimization of compact microwave passives using constrained surrogates and dimensionality reduction
PublicationDesign of contemporary microwave circuits is a challenging task. Typically, it has to take into account several performance requirements and constraints. The design objectives are often conflicting and their simultaneous improvement may not be possible; instead, compromise solutions are to be sought. Representative examples are miniaturized microwave passives where reduction of the circuit size has a detrimental effect on its electrical...
-
The Application of Vibration Recording and Analysis in Tribological Research on Sliding Friction
PublicationThe paper reports on a tribological research on the macroscopic manifestation and characteristics of sliding friction. The aim of the task was to measure friction in lubricated sliding contacts and test the interactions between the environment (the test rig) and the experimental friction contact. Friction-induced vibrations were observed and studied as a manifestation of the process. The typical set of velocity and force/torque...
-
Experimental Study of Dapped-End Beams Subjected to Inclined Load
PublicationThis paper presents the results of an experimental investigation of the reinforced concrete (RC) dapped-end beams loaded with inclined forces, compared to identical ones loaded with vertical forces only. Such a load may occur in, for example, Gerber's joints or in dapped-end beams supported on corbels, where the vertical gravitation force is additionally completed with horizontal forces caused by temperature differences, shrinking,...
-
The shadowing chain lemma for singular Hamiltonian systems involving strong forces
PublicationW niniejszym artykule rozważamy autonomiczny układ Hamiltonowski na płaszczyźnie z potencjałem, który ma punkt osobliwy (studnię nieskończonej głębokości) i maksimum globalne właściwe równe zero przyjmowane w dwóch różnych punktach płaszczyzny. Przy założeniu, że w otoczeniu punktu osobliwego potencjał spełnia warunek Gordona(gradient tego potencjału w otoczeniu punktu osobliwego jest tzw. silną siłą, ang. a strong force) dowodzimy...
-
Trim Optimisation - Theory and Practice
PublicationForce Technology has been working intensively with trim optimisation tests for almost last 10 years. Focus has primarily been put on the possible power savings and exhaust gases reduction. This paper describes the trim optimisation process for a large cargo vessel. The physics behind changed propulsive power is described and the analyses in order to elaborate the optimum trimmed conditions are presented. Different methods for prediction...
-
On the Nonlinear Effects of Magnetoacoustic Perturbations in a Perfectly Conducting Viscous and Thermoconducting Gas
PublicationNonlinear effects of planar and quasi-planar magnetosound perturbations are discussed. The plasma is as- sumed to be a Newtonian thermoconducting gas with infinite electrical conductivity permeated by a magnetic field orthogonal to the trajectories of gas particles. Generation of the non-wave modes (magnetoacoustic heating and streaming) in the field of periodic and aperiodic magnetoacoustic perturbations is discussed. The results...
-
Knowledge work and knowledge workers in knowledge-based economy - theoretical considerations
PublicationIt is often claimed that an organization is as good as people working in it and that talented workers are the driving force of an organization. To cope with the growing requirements of knowledge-based economy, organizations need a special type of workers - knowledge workers. This is especially important in organizations building their competitive advantage on innovations and the application of information and communication technologies...
-
ANALYSIS OF BRACE STIFFNESS INFLUENCE ON STABILITY OF THE TRUSS
PublicationThe paper is devoted to the numerical and experimental research of stability of a truss with side elastic supports at the top chord. The structure is a model of a real roof truss scaled by factor ¼. The linear buckling analysis and non-linear static analysis were carried out. The buckling length factor for the compressed top chord was calculated and the limit load for the imperfect truss shell model with respect to brace stiffness...
-
The impact of end-user participation in IT projects on product usability
PublicationMany companies implementing new IT projects encounter numerous problems with ensuring good final product usability. The strong market competition they experience often results in necessity of undertaking difficult decisions with regard to cost minimization. This may force cuts in usability expertise and consulting, most often by limiting end-user participation in the project. However, it may also result in serious consequences...
-
A two dimensional approach for modelling of pennate muscle behaviour
PublicationThe purpose of this study was to elaborate a two-dimensional approach for unipennate and bipennate striated skeletal muscle modelling. Behavior of chosen flat pennate muscle is modelled as a rheological system composed of serially linked passive and active fragments having different mechanical properties. Each fragment is composed of three elements: mass element, elastic element and viscous element. Each active fragment furthermore...
-
Effect of the let-through energy of overcurrent protective devices on the temperature of conductors during short-circuits
PublicationThe scope of the verification of low-voltage systems covers the earth fault loop impedance measurement. This measurement is usually performed with the use of low-value current meters, which force a current many times lower than the one occurring during a real short-circuit. Therefore, the international standard recommends consideration of the increase of resistance of conductors with the increase of temperature, which may occur...
-
THE INFLUENCE OF THE URBAN DESIGN ON THE AIR EXCHANGE IN CITIES. SELECTED PROBLEMS IN POLISH REALITY
PublicationThe progress of the architecture and urbanism raises problems requiring interdisciplinary research conducted with the use of advanced experimental techniques and computer simulation. The fields of this research include aerodynamics, especially in intensively developed area of Environmental Wind Engineering (EWE). Aerodynamic phenomena occurring around buildings have a significant impact on the quality of the climate in the cities....
-
Comparative Analysis of Numerical and Experimental Studies of the Airflow Around the Sample of Urban Development
PublicationIn this paper, on the background of a short overview of the recent advances in the field of Environmental Wind Engineering (EWE), a comparison of wind tunnel experiment and numerical simulation for some cases of airflow around an urban layout have been reported. The purpose of the study is quantitative and qualitative comparison of measurements in the wind tunnel as well as numerical simulation using Ansys Fluent software. The...
-
Instrumented End Notched Flexure - Crack propagation and process zonemonitoring. Part I: Modelling and analysis
PublicationAnalysis of the three-point bending, End Notched Flexure (ENF), test is presented for exploitation with a new experimental methodology using the backface strain monitoring technique. The model consists oftwo Timoshenko beams joined with a two parameter elastic foundation, to evaluate stress and strain fields in both adherends and the adhesive layer, together with the specimen compliance and energyrelease rate. This model is compared...
-
Novel Analytic-Numerical Model of Free Convection: with Leading Edge Considered
PublicationA novel solution of the free convection boundary problem is represented in analytical form for velocity and temperature for an isothermal vertical plate, as an example. These fields are built as a Taylor Series in the x coordinate with coefficients as functions of the vertical coordinate (y). We restrict ourselves by cubic approximation for both functions. The basic Navier-Stokes and Fourier-Kirchhoff equations and boundary conditions...
-
Rhodotorulic Acid and its Derivatives: Synthesis, Properties, and Applications
PublicationSiderophores are low molecular weight compounds produced by microorganisms to scavenge iron in iron-deficient environments. Rhodotorulic acid (RA), a natural hydroxamate siderophore, plays a vital role in iron acquisition for fungi and bacteria. As the simplest natural hydroxamate siderophore, RA exhibits a high affinity for ferric ions, enabling it to form stable complexes that facilitate iron uptake and transport within microorganisms....
-
Horizontally-split-drain MAGFET - a highly sensitive magnetic field sensor
PublicationWe propose a novel magnetic field sensitive semiconductor device, viz., Horizontally-Split-Drain Magnetic-Field Sensitive Field-Effect Transistor (HSDMAGFET) which can be used to measure or detect steady or variable magnetic fields. Operating principle of the transistor is based on one of the galvanomagnetic phenomena and a Gradual Channel Detachment Effect (GCDE) and is very similar to that of Popovic and Baltes's SDMAGFET. The...
-
Promising Nanoparticle-Based Heat Transfer Fluids—Environmental and Techno-Economic Analysis Compared to Conventional Fluids
PublicationProviding optimal operating conditions is one of the major challenges for effective heating or cooling systems. Moreover, proper adjustment of the heat transfer fluid is also important from the viewpoint of the correct operation, maintenance, and cost efficiency of these systems. Therefore, in this paper, a detailed review of recent work on the subject of conventional and novel heat transfer fluid applications is presented. Particular...
-
Upper Limb Bionic Orthoses: General Overview and Forecasting Changes
PublicationUsing robotics in modern medicine is slowly becoming a common practice. However, there are still important life science fields which are currently devoid of such advanced technology. A noteworthy example of a life sciences field which would benefit from process automation and advanced robotic technology is rehabilitation of the upper limb with the use of an orthosis. Here, we present the state-of-the-art and prospects for development...
-
Projekt optymalnego łuku poziomego jako element nauczania kształtowania układów geometrycznych toru
PublicationAspekt geometryczny stanowi ważny element w nauczaniu projektowania dróg szynowych na studiach 1-go i 2-go stopnia na Wydziale Inżynierii Lądowej i Środowiska Politechniki Gdańskiej. Podstawowym, najczęściej spotykanym w praktyce elementem linii kolejowej w planie jest łuk poziomy z krzywymi przejściowymi. Z tego względu na Wydziale Inżynierii Lądowej i Środowiska Politechniki Gdańskiej wdrożono ćwiczenie projektowe ujmujące to...
-
The mechanism of grouting action under the base of bored pile
PublicationThe grouting under the base of bored pile is carried out in order to reduce pile settlement and improve its bearing capacity. The principal aim of grouting is to introduce an initial force between the soil and the pile base. In non-cohesive soil, the grouting can also enlarge the pile base area and therefore improve the base resistance. The example of static load tests on instrumented bored piles installed with and without grouting...
-
Sensorless induction motor drive with voltage inverter and sine-wave filter
PublicationThis paper presents a speed sensorless control system of an induction motor with an output LC filter. It is known that the parameters design of the filter gives sine wave motor supply voltage but complicates control and estimation process. The reason is that the voltage drop and phase shift between filter input and output signals are imposed, and hence the motor voltages and currents differ from the inverter output waveforms. To...
-
Synergistic effect of multi walled carbon nanotubes and reduced graphene oxides in natural rubber for sensing application
PublicationUtilizing the electrical properties of polymer nanocomposites is an important strategy to develop high performance solvent sensors. Here we report the synergistic effect of multi walled carbon nanotubes (MWCNTs) and reduced graphene oxide (RGO) in regulating the sensitivity of the naturally occurring elastomer, natural rubber (NR). Composites were fabricated by dispersing CNTs alone and together with exfoliated RGO sheets (thermally...
-
Optimizing the computation of a parallel 3D finite difference algorithm for graphics processing units
PublicationThis paper explores the possibilities of using a graphics processing unit for complex 3D finite difference computation via MUSTA‐FORCE and WENO algorithms. We propose a novel algorithm based on the new properties of CUDA surface memory optimized for 2D spatial locality and compare it with 3D stencil computations carried out via shared memory, which is currently considered to be the best approach. A case study was performed for...
-
Connecting orbits for a periodically forced singular planar Newtonian system
PublicationW niniejszym artykule badamy problem istnienia i krotności rozwiązań homoklinicznych i heteroklinicznych dla nieautonomicznych układów Newtonowskich na płaszczyźnie z potencjałem okresowym ze względu na zmienną czasową, mającym maksimum globalne właściwe przyjmowane w dwóch punktach płaszczyzny i punkt osobliwy (studnię nieskończonej głębokości), w otoczeniu którego potencjał spełnia warunek Gordona (gradient potencjału ze względu...
-
Effectiveness of a mathematical model in simulating nonlinear mechanical behaviour of a seismic isolation system made of polymeric bearings
PublicationThe present study was focused on determining the effectives of a nonlinear mathematical model in simulating complex mechanical behaviour of a seismic isolation system made of Polymeric Bearings. The proposed mathematical model defines the lateral force as a nonlinear function of the shear displacement and the deformation velocity. The effectiveness of the proposed mathematical model was verified by comparing the seismic response...
-
The networking of the justice system as part of public court networks
PublicationThe goal of this paper is to look at the organizational structure of the justice system and provide the answer to the basic question of the possible network relations, their force, and imapct. As part od the paper, I have defined public inetrorganisational court network, dividing them into regulatory inter-organisational networks nad voluntary inetrorganisational networks. Emphasis has also been placed on the benefits and threats...
-
Identification of diagnostic parameter sensitivity during dynamic processes of a marine engine
PublicationChanging some parameters of the engine structure alters the emission of harmful components in the exhaust gas. This applies in particular to the damage of charge exchange system as well as fuel system and engine supercharger. These changes are much greater during the dynamic states and their accompanying transitional processes. The different sensitivity of diagnostic parameters to the same force, coming from the engine structure, but...