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Search results for: computational science
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Efficient knowledge-based optimization of expensive computational models using adaptive response correction
PublicationComputer simulation has become an indispensable tool in engineering design as they allow an accurate evaluation of the system performance. This is critical in order to carry out the design process in a reliable manner without costly prototyping and physical measurements. However, high-fidelity computer simulations are computationally expensive. This turns to be a fundamental bottleneck when it comes to design automation using numerical...
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublicationA brief review of some recent variable-fidelity aerodynamic shape optimization methods is presented.We discuss three techniques that—by exploiting information embedded in low-fidelity computationalfluid dynamics (CFD) models—are able to yield a satisfactory design at a low computational cost, usu-ally corresponding to a few evaluations of the original, high-fidelity CFD model to be optimized. Thespecific techniques considered here...
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Optimal shape design of multi-element trawl-doors using local surrogate models
PublicationTrawl-doors have a large influence on the fuel consumption of fishing vessels. Design and optimiza-tion of trawl-doors using computational models are a key factor in minimizing the fuel consump-tion. This paper presents an optimization algorithm for the shape design of trawl-door shapes using computational fluid dynamic (CFD) models. Accurate CFD models are computationally expensive. Therefore, the direct use of traditional optimization...
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On the decomposition of stochastic cellular automata
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Weighted Ensemble with one-class Classification and Over-sampling and Instance selection (WECOI): An approach for learning from imbalanced data streams
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A Multi-Fidelity Surrogate-Model-Assisted Evolutionary Algorithm for Computationally Expensive Optimization Problems
PublicationIntegrating data-driven surrogate models and simulation models of different accuracies (or fideli-ties) in a single algorithm to address computationally expensive global optimization problems has recently attracted considerable attention. However, handling discrepancies between simulation models with multiple fidelities in global optimization is a major challenge. To address it, the two major contributions of this paper include:...
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Generating optimal paths in dynamic environments using RiverFormation Dynamics algorithm
PublicationThe paper presents a comparison of four optimisation algorithms implemented for the purpose of finding the shortest path in static and dynamic environments with obstacles. Two classical graph algorithms –the Dijkstra complete algorithm and A* heuristic algorithm – were compared with metaheuristic River Formation Dynamics swarm algorithm and its newly introduced modified version. Moreover, another swarm algorithm has been compared...
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Multi-agent large-scale parallel crowd simulation with NVRAM-based distributed cache
PublicationThis paper presents the architecture, main components and performance results for a parallel and modu-lar agent-based environment aimed at crowd simulation. The environment allows to simulate thousandsor more agents on maps of square kilometers or more, features a modular design and incorporates non-volatile RAM (NVRAM) with a fail-safe mode that can be activated to allow to continue computationsfrom a recently analyzed state in...
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Negative Poisson’s ratio from pentagons: A new auxetic structure combining three different auxetic mechanisms
PublicationA novel class of two-dimensional auxetic structures based on the pentagon motif is proposed. Their mechanical properties are investigated by combining molecular mechanics simulations with a simple three-parameter mechanical model which assumes perfectly elastic behavior. It is predicted that the proposed structures – termed as double re-entrant honeycomb – may possess unique mechanical characteristics, which include complete and...
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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
PublicationGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet....
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Evaluation of drawability of tailor-welded blanks made of titanium alloys Grade 2 || Grade 5
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Frequency bands selection of the Portevin-LeChatelier
PublicationEfekt Portevina-LeChateliera ujawnia się w postaci skokowych zmian naprężenia w trakcie procesu odkształcenia próbek pewnych stopów. Zjawisko PLC występuje w kilku odmianach charakteryzujących się istotnymi różnicami zarówno w przestrzennym rozkładzie pasm odkształcenia jak też przebiegu krzywej naprężeniowej. Przebiegi odpowiadające różnym odmianom serration charakteryzują się odmiennymi właściwościami rozkładu energetycznego...
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Quadratic Cohen representations in spectral analysis of serration process in Al-Mg alloys
PublicationIstotny z mechanicznego punktu widzenia efekt Portevina Le-Chateliera charakteryzuje się skomplikowanym profilem widmowym. Jako typowy przykład procesu niestacjonarnego, wymaga specjalnego podejścia umożliwiającego analizę zmian rozkładu energii fluktuacji naprężenia w funkcji odkształcenia. Jako narzędzie umożliwiające realizację powyższego założenia autorzy proponują zastosowanie rodziny przekształceń kwadratowych znanych jako...
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Frequency bands selection of the Portevin–LeChatelier effect
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Quadratic Cohen representations in spectral analysis of serration process in Al–Mg alloys
PublicationImportant from mechanical point of view the Portevin–Le Chatelier serration phenomenon is being characterized by a complicated spectral profile. As a typical example of nonstationary processes it demands a special treatment allowing to follow the evolution of energy of stress fluctuations as a function of strain. The authors suggest the utilization of a compact system of quadratic transformations, known as Cohen class, as a technique...
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Structure and properties of liquid Al–Cu alloys: Empirical potentials compared
PublicationWe report on the structure and mass transport properties of liquid Al–Cu alloys predicted by two recently-developed empirical many-body potentials: MEAM (Jelinek et al., 2012) and EAM-ADP (Apostol and Mishin, 2011), and by the well-known Gupta potential. Total and partial pair correlation functions, angular distribution functions, densities, coordination numbers and self-diffusion coefficients are compared with published experimental...
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Generalized Einstein relation in disordered organic semiconductors: Influence of the acoustic phonons–charge carriers scattering
PublicationIn this work, we analyze the generalized Einstein relation for disordered organic semiconductors with a non-equilibrium Druyvesteyn-type distribution function. The Druyvesteyn behavior of hot electrons in a solid state is associated with the acoustic phonons–charge carriers scattering. Such a case has been experimentally demonstrated in electroluminescent inorganic rare–earth–doped zinc chalcogenides. Therefore, we can assume that,...
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In-depth characterization of icosahedral ordering in liquid copper
PublicationThe presence of icosahedral ordering in liquid copper at temperatures close to the melting point is now well-established both experimentally and through computer simulation. However, a more elaborate analysis of local icosahedral and icosahedron-like structures, together with a system for classifying such structures based on some measure of "icosahedrity", has so far been conspicuously absent in the literature. Similarly, the dynamics...
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From the Dynamic Lattice Liquid Algorithm to the Dedicated Parallel Computer – mDLL Machine
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Structure of Small Platinum Clusters Revised
PublicationW pracy opisano wyniki obliczeń metodą DFT struktury 2-15 atomowych klastrów platyny.
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Cost-Effective and Sufficiently Precise Integration Method Adapted to the FEM Calculations of Bone Tissue
PublicationThe technique of Young’s modulus variation in the finite element is not spread in biomechanics. Our future goal is to adapt this technique to bone tissue strength calculations. The aim of this paper is to present the necessary studies of the element’s integration method that takes into account changes in material properties. For research purposes, a virtual sample with the size and distribution of mechanical properties similar...
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Measurements and Simulations of Engineered Ultrasound Loudspeakers
PublicationSimulation and measurement results of the sound emitted from an ultrasound custom-made system with high spatial directivity are presented. The proposed system is using modulated ultrasound waves which demodulate in nonlinear medium resulting in audible sound. The system is aimed at enhancing the users’ personal audio space, therefore the measurements are performed using the Head and Torso Simulator which provides realistic reproduction...
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Mechanical Properties of Single-Walled Carbon Nanotubes with AIREBO Force-Filed
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Digital Humanities – Challenges for Humanities in the Digital Society Era – Foreword
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Improvements to the two-phase sandwich method for calculating the melting points of pure metals
PublicationThe thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations.An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefullyelaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal meltingtemperature is proposed, based on the solid-liquid equilibrium theory. The new method was...
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Hybrid Obfuscation Technique for Reverse Engineering Problems
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Establishing the allosteric mechanism in CRISPR‐Cas9
PublicationAllostery is a fundamental property of proteins, which regulates biochemical information transfer between spatially distant sites. Here, we report on the critical role of molecular dynamics (MD) simulations in discovering the mechanism of allosteric communication within CRISPR‐Cas9, a leading genome editing machinery with enormous promises for medicine and biotechnology. MD revealed how allostery intervenes during at least three...
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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
PublicationExascale 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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Computer aided materials design of PM duplex stainless steels
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On the importance of volume of eroded material for cavitation erosion
PublicationW pracy przedstawiono model matematyczny opisujący wpływ objętości erodowanego materiału na przebieg krzywych erozji kawitacyjnej
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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...
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublicationAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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Development of Domain-Specific Solutions within the Polish Infrastructure for Advanced Scientific Research
PublicationThe Polish Grid computing infrastructure was established during the PL-Grid project (2009-2012). The main purpose of this Project was to provide the Polish scientists with an IT basic platform, allowing them to conduct interdisciplinary research on a national scale, and giving them transparent access to international grid resources via international grid infrastructures. Currently, the infrastructure is maintained and extended...
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Semantics for an Interdisciplinary Computation
PublicationSemantics for an interdisciplinary computation is becoming increasingly difficult to capture while dealing with multi-domain problems. Expertise from Computer Science, Computer Engineering, Electrical Engineering, and other disciplines merges as engineering challenges in modern systems, such as, Cyber-Physical Systems, Smart Cities, and Bionic Systems must be tackled in a methodological manner. In this paper, a paradigm for formalization...
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Reliable data-driven modeling of high-frequency structures by means of nested kriging with enhanced design of experiments
PublicationData-driven (or approximation) surrogate models have been gaining popularity in many areas of engineering and science, including high-frequency electronics. They are attractive as a way of alleviating the difficulties pertinent to high computational cost of evaluating full-wave electromagnetic (EM) simulation models of microwave, antenna, and integrated photonic components and devices. Carrying out design tasks that involve massive...
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Time Domain Modeling of Propeller Forces due to Ventilation in Static and Dynamic Conditions
PublicationThis paper presents experimental and theoretical studies on the dynamic effect on the propeller loading due to ventilation by using a simulation model that generates a time domain solution for propeller forces in varying operational conditions. For ventilation modeling, the simulation model applies a formula based on the idea that the change in lift coefficient due to ventilation computes the change in the thrust coefficient. It...
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Model-based testing for execution algorithms in the simulation of cyber-physical systems
PublicationThe understanding of simulation semantics of a hybrid system is a challenge for computational engineers as it requires expertise in computer science, engineering, numerical methods, and mathematics at once. The testing methods for the execution of a simulation are being researched but not yet applied on the industrial level. Consequently, the semantics of the simulation becomes a critical artifact in the system development process....
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A review on application of artificial neural network (ANN) for performance and emission characteristics of diesel engine fueled with biodiesel-based fuels
PublicationBiodiesel has been emerging as a potential and promising biofuel for the strategy of reducing toxic emissions and improving engine performance. Computational methods aiming to offer numerical solutions were inevitable as a study methodology which was sometimes considered the only practical method. Artificial neural networks (ANN) were data-processing systems, which were used to tackle many issues in engineering and science, especially...
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Technical Engine for Democratization of Modeling, Simulations, and Predictions
PublicationComputational science and engineering play a critical role in advancing both research and daily-life challenges across almost every discipline. As a society, we apply search engines, social media, and se- lected aspects of engineering to improve personal and professional growth. Recently, leveraging such aspects as behavioral model analysis, simulation, big data extraction, and human computation is gain- ing momentum. The nexus...
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Consensus models: Computational complexity aspects in modern approaches to the list coloring problem
PublicationArtykuł poświęcony jest nowym modelom konsensusowego kolorowania grafów. Artykuł zawiera omówienie trzech takich modeli, analizę ich złożoności obliczeniowej oraz wielomianowy algorytm dla częściowych k-drzew, dla tzw. modelu addytywnego.
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Fractional Spectral and Fractional Finite Element Methods: A Comprehensive Review and Future Prospects
PublicationIn this article, we will discuss the applications of the Spectral element method (SEM) and Finite element Method (FEM) for fractional calculusThe so-called fractional Spectral element method (f-SEM) and fractional Finite element method (f-FEM) are crucial in various branches of science and play a significant role. In this review, we discuss the advantages and adaptability of FEM and SEM, which provide the simulations of fractional...
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From evil demiurge to caring hero: Images of geneticists in the movies
PublicationAlthough images of science and scientists depicted in popular culture have been criticized as an exaggeration and fear mongering, the cinema is an important resource that influences individuals’ beliefs about science. Because popular depictions of science play a crucial role in constructing the public’s ‘scientific imaginary’ they constitute an inherent dimension of the social understanding of science and are as important for...
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Tip-Based Nanofabrication as a Rapid Prototyping Tool for Quantum Science and Technology
PublicationTip-Based Nanofabication as a Rapid Prototyping Tool for Quantum Science and Technology discusses the development of cantilevered nanotips techniques of quantum devices prototyping and how they evolved from scanning probe microscopy. Also covered are the advantages and future prospects of atomic resolution capability and how to use this enabling technology as a rapid prototyping tool for quantum science and technology.
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ADVANCES IN MATERIALS SCIENCE EDITORIAL ON THE JOURNAL'S 20th ANNIVERSARY
PublicationEditorial on the occasion of the 20th anniversary of Advances in Materials Science journal.
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Can augmented democracy fulfil the ideal of deliberative democracy?
PublicationNew technologies can broaden the scope of human limits. We can fly to the moon thanks to rocket science, we can communicate with each other by mobile phones and WiFi and we can exceed human life with medical equipment like pacemakers. But there are aspects of our life that still are very distrustful of implementing new technology into functioning. An example of such a field of our everyday life is...
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Collective creativity in management science
PublicationPurpose: The purpose of this paper is to establish the current state of knowledge on collective creativity in management science on the basis of a systematic literature review. Methodology: A systematic review was performed based on the three-step SPL procedure proposed by Tranfield et al. (2003). Two databases (Scopus and Web of Science) were searched electronically up until March 2022. Based on the secondary data a literature...
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Photovoltaic demonstration set up
PublicationThe use of photovoltaics is growing rapidly in the industry as well as households. Therefore, educating the public will help them understand solar cell technology, which is becoming more common in everyday life. This paper proposes a demonstrational set-up of photovoltaic panel for the purpose of science education. It was used in numerous outreach activities such as science fairs. Moreover, it proved to be a great tool for education...
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Low voltage photovoltaic power system
PublicationThe use of photovoltaics is growing rapidly in the industry as well as households. Therefore, educating the public will help them understand solar cell technology, which is becoming more common in everyday life. This paper proposes a demonstrational set-up of photovoltaic panel for the purpose of science education. It was used in numerous outreach activities such as science fairs. Moreover, it proved to be a great tool for education...
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BUILDINGS AND CONSTRUCTIONS FROM BUILDING WASTE MATERIALS IN ACCORDANCE WITH THE NEW CIRCULAR ECONOMY TREND
PublicationMATERIALS April 18-22, 2022 / BOSTON, MA Abstract Book 3rd INTERNATIONAL CONFERENCE ON MATERIALS SCIENCE & ENGINEERING Day 5 Friday, April 22, 2022 Parallel Sessio II- (Virtual EST Zone) pp. 154 3rd INTERNATIONAL CONFERENCE ON MATERIALS SCIENCE & ENGINEERING APRIL 18-22, 2022 | BOSTON, MAAt: Boston, MAAffiliation: UNICEF at: USA BOSTONVolume: 2022
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Operational Enhancement of Numerical Weather Prediction with Data from Real-time Satellite Images
PublicationNumerical weather prediction (NWP) is a rapidly expanding field of science, which is related to meteorology, remote sensing and computer science. Authors present methods of enhancing WRF EMS (Weather Research and Forecast Environmental Modeling System) weather prediction system using data from satellites equipped with AMSU sensor (Advanced Microwave Sounding Unit). The data is acquired with Department of Geoinformatics’ ground...