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Wyniki wyszukiwania dla: aimd simulations
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Physics Comes to the Aid of Medicine—Clinically-Relevant Microorganisms through the Eyes of Atomic Force Microscope
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System oceny efektywności użytkowania aparatów słuchowych (Hearing aid use effectiveness evaluation system)
PublikacjaCelem rozprawy jest opracowanie metody oceny efektywności protezowania słuchu przy użyciu aparatów słuchowych, która pozwoli w łatwy sposób poddawać ocenie korzyść z użytkowania protez słuchowych w najbardziej typowych sytuacjach akustycznych. Przedstawiono genezę podjętych badań i na tej podstawie zaproponowano cele i tezy rozprawy doktorskiej. W pracy w pierwszej kolejności zawarto przegląd dotyczący rodzajów ubytku słuchu...
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Communication and Load Balancing Optimization for Finite Element Electromagnetic Simulations Using Multi-GPU Workstation
PublikacjaThis paper considers a method for accelerating finite-element simulations of electromagnetic problems on a workstation using graphics processing units (GPUs). The focus is on finite-element formulations using higher order elements and tetrahedral meshes that lead to sparse matrices too large to be dealt with on a typical workstation using direct methods. We discuss the problem of rapid matrix generation and assembly, as well as...
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Comparison of Absorbed and Intercepted Fractions of PAR for Individual Trees Based on Radiative Transfer Model Simulations
PublikacjaThe fraction of absorbed photosynthetically active radiation (fAPAR) is a key parameter for estimating the gross primary production (GPP) of trees. For continuous, dense forest canopies, fAPAR, is often equated with the intercepted fraction, fIPAR. This assumption is not valid for individual trees in urban environments or parkland settings where the canopy is sparse and there are well-defined tree crown boundaries. Here, the distinction...
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Surrogate modeling of impedance matching transformers by means of variable‐fidelity electromagnetic simulations and nested cokriging
PublikacjaAccurate performance evaluation of microwave components can be carried out using full‐wave electromagnetic (EM) simulation tools, routinely employed for circuit verification but also in the design process itself. Unfortunately, the computational cost of EM‐driven design may be high. This is especially pertinent to tasks entailing considerable number of simulations (eg, parametric optimization, statistical analysis). A possible...
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Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublikacjaEmrE is a bacterial transporter protein that forms an anti-parallel homodimer with four transmembrane helices in each monomer. EmrE transports positively charged aromatic compounds, such as TPP+ and its derivatives. We performed molecular dynamics (MD) simulations of EmrE in complex with TPP+, MeTPP+, and MBTPP+ embedded in a membrane. The detailed molecular properties and interactions were analysed for all EmrE-ligand complexes....
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Simulations of freshwater lens recharge and salt/freshwater interfaces using the HYDRUS and SWI2 packages for MODFLOW
PublikacjaThe paper presents an evaluation of the combined use of the HYDRUS and SWI2 packages for MODFLOW as a potential tool for modeling recharge in coastal aquife rs subject to saltwater intrusion. The HYDRUS package for MODFLOW solves numerically the one-dimensional form of the Richards equation describing water flow in variably- saturated media. The code computes groundwater recharge to or...
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LS-DYNA simulations of the impacts of a 38-ton Heavy Goods Vehicle into a road cable barrier
PublikacjaNowadays, more and more attention is being paid to safety on roads and motorways. It is due to the continuous development of road and motorway network and a significant increase of the number of vehicles on roads. To meet the expectations of improving road safety in Poland, the Road Innovations Development (RID) research programme was implemented in 2016. The aim of the RID 3A - Road Safety Equipment (RoSE) project is a comprehensive...
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Approximate analytical boundary conditions for efficient finite difference frequency domain simulations in cylindrical coordinates
PublikacjaW artykule zaprezentowano prostą technikę analizy rezonatora otwartego. Algorytm łączy w sobie metodę różnic skończonych i rozwinięć funkcyjnych , umożliwiając implementację warunków brzegowych symulujących otwartą przestrzeń. Metoda testowana była w analizie rezonatorów o różnych wymiarach,a otrzymane wyniki dobrze zgadzały się z rezultatami innych metod.
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Towards Temperature Dependent Coarse-grained Potential of Side-chain Interactions for Protein Folding Simulations
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UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics
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Speed estimation of a car at impact with a W-beam guardrail using numerical simulations and machine learning
PublikacjaThis paper aimed at developing a new method of estimating the impact speed of a passenger car at the moment of a crash into a W-beam road safety barrier. The determination of such a speed based on the accident outcomes is demanding, because often there is no access to full accident data. However, accurate determination of the impact speed is one of the key elements in the reconstruction of road accidents. A machine learning algorithm...
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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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Brownian Motion in Optical Tweezers, a Comparison between MD Simulations and Experimental Data in the Ballistic Regime
PublikacjaThe four most popular water models in molecular dynamics were studied in large-scale simulations of Brownian motion of colloidal particles in optical tweezers and then compared with experimental measurements in the same time scale. We present the most direct comparison of colloidal polystyrene particle diffusion in molecular dynamics simulations and experimental data on the same time scales in the ballistic regime. The four most...
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Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations
PublikacjaIn this work, we shall estimate via computer simulations the homogeneous nucleation rate for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were used for water and methane, respectively. To estimate the nucleation rate, the seeding technique was employed. Clusters of the methane hydrate of different sizes were inserted into the aqueous phase of a two-phase gas–liquid...
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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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Improved-Efficacy EM-Based Antenna Miniaturization by Multi-Fidelity Simulations and Objective Function Adaptation
PublikacjaThe growing demands for integration of surface mount design (SMD) antennas into miniatur-ized electronic devices have been continuously imposing limitations on the structure dimen-sions. Examples include embedded antennas in applications such as on-board devices, picosatel-lites, 5G communications, or implantable and wearable devices. The demands for size reduction while ensuring a satisfactory level of the electrical and field...
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Experimental tests and numerical simulations of full scale composite sandwich segment of a foot- and cycle- bridge
PublikacjaIn the paper experimental tests and numerical simulations of a full cross-section segment of ultimately designed foot-and cycle-bridge are presented. The experimental tests were conducted on element with length reduced to 3 m and unchanged (target) cross-section dimensions. The external skin of structure is GFRP laminate while internal core is PET foam. Several quasi-static tests were performed using hydraulic cylinder to generate...
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The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations
PublikacjaAmphotericin B (AmB) is an effective but toxic antifungal drug, known to increase the permeability of the cell membrane, presumably by assembling into transmembrane pores in a sterol-dependent manner. The aggregation of AmB molecules in a phospholipid bilayer is, thus, crucial for the drug’s activity. To provide an insight into the molecular nature of this process, here, we report an atomistic molecular dynamics simulation study...
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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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Experimental and numerical simulations of flow and heat transfer in heatexchanger elements using liquid crystal thermography.
PublikacjaPrzedstawienie koncepcji badań eksperymentalnych i numerycznych oraz ich wyników podczas wymiany ciepła w modelach klasycznych i płytowych wymienników ciepła w warunków przepływów przejściowych i turbulentnych.
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FEM simulations applied to the failure analysis of RC structure under the influence of municipal sewage pressure
PublikacjaThe paper discusses a failure mechanism of reinforced concrete (RC) structure with steel cover that failed under the influence of municipal sewage pressure. To explain the reasons of failure, in-situ measurements, laboratory experiments and comprehensive Finite Element Method (FEM) computations were performed. Non-destructive in-situ scanning tests were carried out to determine quantity and cover thickness of embedded reinforcement...
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Rapid Yield Optimization of Miniaturized Microwave Passives by Response Features and Variable-Fidelity EM Simulations
PublikacjaThe operation of high-frequency devices, including microwave passive components, can be impaired by fabrication tolerances but also incomplete knowledge concerning operating conditions (temperature, input power levels) and material parameters (e.g., substrate permittivity). Although the accuracy of manufacturing processes is always limited, the effects of parameter deviations can be accounted for in advance at the design phase...
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Long‐time scale simulations of virus‐like particles from three human‐norovirus strains
PublikacjaThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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Measurements of glucose content in scattering media with time-of-flight technique: comparison with Monte Carlo simulations.
PublikacjaZbadano możliwości pomiaru koncentracji glukozy w materiale silnie rozpraszającym światło z wykorzystaniem techniki czasu przelotu. Badania przeprowadzono wykorzystując ''Intralipid'' będącym fantomem tkanki. Stężenie glukozy wynosiło 100, 200, 300, 500, 1000, 2000,4000 lub 8000 mg/dl. Wyniki pomiarów porównano z wynikami uzyskanymi na drodze modelowania matematycznego.
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FE-simulations of dynamic shear localization in granular bodies using an Arbitrary Lagrangian-Eulerian formulation.
PublikacjaW artykule przedstawiono wyniki symulacji lokalizacji odkształceń w materiałach granulowanych. Obliczenia wykonano przy zastosowaniu nielokalnego modelu hipoplastycznego dla 2 różnych problemów: sciskania dwuosiowego i przepływu silosowego. W obliczeniach wykorzystano sformułowanie ALE.
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Evolutionary approach to solving multi-ship encounter situations
PublikacjaW artykule wprowadzono nowe podejście do rozwiązywania sytuacji spotkań wielu statków poprzez połączenie założeń teorii gier z programowaniem ewolucyjnym. Spotkanie wielu statków jest zamodelowane jako gra rozgrywana przez ''myślących graczy'' - statki o różnych, potencjalnie zmiennych strategiach. Rozwiązanie - zbiór kooperujących (niekolidujących) trajektorii jest znajdowane za pomocą algorytmu ewolucyjnego.
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MERPSYS: An environment for simulation of parallel application execution on large scale HPC systems
PublikacjaIn this paper we present a new environment called MERPSYS that allows simulation of parallel application execution time on cluster-based systems. The environment offers a modeling application using the Java language extended with methods representing message passing type communication routines. It also offers a graphical interface for building a system model that incorporates various hardware components such as CPUs, GPUs, interconnects...
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Low-fidelity model considerations for simulation-based optimisation of miniaturised wideband antennas
PublikacjaHere, variable-fidelity electromagnetic (EM)-based design optimisation of miniaturised antennas is discussed. The authors focus on an appropriate selection of discretisation density of the low-fidelity EM model, which results in good performance of the optimisation algorithm in terms of its computational complexity and reliability. Trust-region gradient search with low-fidelity model corrected by means of non-linear frequency scaling...
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Modular high precision high current source for special applications — Simulation and verification
PublikacjaThis paper presents selected issues concerning realization of high precision high current source for special applications, where high demands of output parameters of such device are required. A new 80 kW prototype of modular high precision high current source is presented, where output current accuracy reaches 5x10-5. This paper presents also results of operation of the simulation model and of the prototype converter. In order...
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Microscopic traffic simulation models for connected and automated vehicles (CAVs) – state-of-the-art
PublikacjaResearch on connected and automated vehicles (CAVs) has been gaining substantial momentum in recent years. However, thevast amount of literature sources results in a wide range of applied tools and datasets, assumed methodology to investigate thepotential impacts of future CAVs traffic, and, consequently, differences in the obtained findings. This limits the scope of theircomparability and applicability and calls for a proper standardization...
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Analysis of hull, propeller and engine interactions in regular waves by a combination of experiment and simulation
PublikacjaAnalysis of hull, propeller and engine interactions in regular waves by a combination of experiment and simulation
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Nonlinear numerical simulation of earthquake-induced pounding between timber frame buildings
PublikacjaEarthquakes may induce serious dynamic loads acting on buildings, which can lead to damage or even destruction of the whole structure. In densely populated areas, it is quite common that buildings are located very close one to another which can result in pounding between them during ground motions. Due to the environmental awareness, multi-story timber frame buildings are gaining popularity and therefore there is a need to investigate...
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Objective relaxation algorithm for reliable simulation-driven size reduction of antenna structure
PublikacjaThis letter investigates reliable size reduction of antennas through electromagnetic-driven optimization. It is demonstrated that conventional formulation of the design task by direct footprint miniaturization with imposing constraints on electrical performance parameters may not lead to optimum results. The reason is that—in a typical antenna structure—only a few geometry parameters explicitly determine the antenna footprint,...
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Effective Formula for Impact Damping Ratio for Simulation of Earthquake-induced Structural Pounding
PublikacjaStructural pounding during earthquakes may cause substantial damage to colliding structures. The phenomenon is numerically studied using different models of collisions. The aim of the present paper is to propose an effective formula for the impact damping ratio, as a parameter of the impact force model used to study different problems of structural pounding under seismic excitations. Its accuracy has been verified by four various...
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Numerical simulation of natural convection of Glycol-Al2O3 nanofluids from a horizontal cylinder
PublikacjaThis paper deals with natural convection around a circular cylinder with constant heat flux in a cavity using computational fluid dynamics. As fluids ethylene glycol and a mixture of ethylene glycol with Al2O3 nanoparticles (mass concentrations of nanoparticles: 0.1% and 1%) are chosen. Rayleigh number ranges from 3104 to 3105. The nanofluids are modeled with single-phase approach. For the investigated range of nanoparticle concentration, the...
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Expedited simulation-driven design optimization of UWB antennas by means of response features
PublikacjaIn this work, a method for fast design optimization of broadband antennas is considered. The approach is based on a feature-based optimization (FBO) concept where reflection characteristics of the structure at hand are formulated in terms of suitably defined feature points. Redefinition of the design problem allows for reducing the design optimization cost, because the dependence of feature point coordinates on antenna dimensions...
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Thermo-Mechanical Simulation of Underwater Friction Stir Welding of Low Carbon Steel
PublikacjaThis article investigates the flow of materials and weld formation during underwater friction stir welding (UFSW) of low carbon steel. A thermo-mechanical model is used to understand the relation between frictional heat phenomena during the welding and weld properties. To better understand the effects of the water environment, the simulation and experimental results were compared with the sample prepared by the traditional friction...
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Early stage of critical clusters growth in phenomenological and Molecular Dynamic simulation models
PublikacjaW artykule opisano wzrost klastrów krytycznych w ramach klasycznego podejścia fenomenologicznego oraz dynamiczno-molekularnego (MD). Została wyprowadzona nowa formuła opisujaca liczbę klastrów krytycznych. Sformułowano równania opisujace wczesne etapy wzrostu kropli o rozmiarach krytycznych. Opisano wyniki symulacji dynamiczno-molekularnych powstawania klastrów w jednorodnej parze przesyconej oraz podano czasowe zmiany rozkładu...
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Modelling and simulation analysis of process alternatives in the cellular manufacturing of axially symmetric parts
PublikacjaAnalizowano procesy technologiczne (PT) alternatywnego wytwarzania określonego spektrum przedmiotów (PO) w różnych systemach gniazdowych. Rozpatrzono warianty PT z operacjami zintegrowanej obróbki wiórowej kształtującej i obróbki wykańczającej poprzez nagniatanie, oraz wariantów z różnicowaniem operacji, w których obróbka wykańczająca realizowana jest w oddzielnych operacjach szlifowania. Dla potrzeb gniazdowej dekompozycji systemów...
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Simulation Results of Dynamic Capacity Reallocation in Hierarchical Cell Structure of UMTS Network
PublikacjaIn the paper simulation results of dynamic capacity reallocation between different layers of hierarchical cell structure of UMTS network has been described. This approach for load management seems to be useful for improving the resource utilization perfmorance.
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Molecular simulation study of cooperativity in hydrophobic association: clusters of four hydrophobic particles
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Numerical simulation of the quaternary aquifer groundwater flow of the northern Vistula delta plain
PublikacjaW pracy przedstawiono wyniki obliczeń krążenia wód podziemnych w czwartorzędowym poziomie wodonośnym rejonu Żuław Gdańskich. Czwartorzędowy poziom wodonośny odgrywa najważniejszą rolę w zaopatrzeniu w wodę aglomeracji gdańskiej. W obliczeniach wykorzystano programy Modflow i Modpath zawarte w pakiecie (GMS 3.1). Odtworzono warunki przed uruchomieniem ujecia Lipce wykorzystując obliczenia dla stanu ustalonego krążenia wody w warstwie...
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Comparison of numerical models of impact force for simulation of earthquake-induced structural pounding
PublikacjaW artykule przedstawiono porównanie trzech modeli numerycznych służących do symulacji siły zderzenia w czasie kontaktu pomiędzy konstrukcjami budowlanymi podczas trzęsień ziemi. Efektywność każdego z modeli zbadano porównując wyniki analiz numerycznych z wynikami badań eksperymentalnych. Wyniki pracy pokazują, iż nieliniowy model lepkosprężysty najdokładniej symuluje przebieg czasowy siły zderzenia w czasie kontaktu.
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A Simulation Model of Construction Projects Executed in Random Conditions with the Overlapping Construction Works
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Simulation Method for Scheduling Linear Construction Projects Using the Learning– Forgetting Effect
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Cost minimization of locating construction machinery park with the use of simulation and optimization algorithms
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Simulation and Experiments of High Speed Machining Vibration Monitoring with Variable Spindle Velocity
PublikacjaArtykuł poświęcony jest nadzorowaniu drgań wirujących narzędzi podczas obróbki szybkościowej na nowoczesnych centrach frezarskich. Przeprowadzono analizę dynamiki procesu skrawania smukłym frezem kulistym. W celu zredukowania drgań zastosowano, z powodzeniem, zmienną prędkość obrotową narzędzia. Badania symulacyjne dotyczące efektywności proponowanej metody zostały potwierdzone wynikami badań eksperymentlanych na frezarce Alcera...
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Advanced coating of interior of tanks for rising environmental safety - numerical simulation of grounding
PublikacjaZwiększanie bezpieczeństwa środowiska naturalnego podczas transportu materiałów ropopochodnych stale stanowi ważny i aktualny problem badawczy. W pracy prezentowane są wyniki badań innowacyjnych powłok ochronnych zmniejszających ryzyko rozlewu olejowego podczas kolizji środków transportu - w szczególności statków. Prace badawcze prowadzone były w ramach programu Eureka E!3614 CORET.