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Search results for: COMPUTATIONAL SCIENCE
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Journal of Computational Science
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Nature Computational Science
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Journal of Mathematical and Computational Science
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Communications in Applied Mathematics and Computational Science
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International Journal of Computational Science and Engineering
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COMPUTATIONAL MATERIALS SCIENCE
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Computational Methods in Science and Technology
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Computational Management Science
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Journal of Computational Social Science
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International Conference on Computational Science
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International Journal of Computational Materials Science and Engineering
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Transactions of the Japan Society for Computational Engineering and Science
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International Conference on Computational Science and Applications
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International Journal for Computational Methods in Engineering Science & Mechanics
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International Journal of Software Science and Computational Intelligence-IJSSCI
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International Conference on Theory and Applications of Computational Science
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International Meeting on High Performance Computing for Computational Science
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Wiley Interdisciplinary Reviews-Computational Molecular Science
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International Journal of Computational Materials Science and Surface Engineering
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International Conference on Computational Engineering Science
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Foundations of Software Science and Computational Structures
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International Symposium on Computational Life 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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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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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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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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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
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
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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Evaluation of drawability of tailor-welded blanks made of titanium alloys Grade 2 || Grade 5
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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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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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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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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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Structure of Small Platinum Clusters Revised
PublicationW pracy opisano wyniki obliczeń metodą DFT struktury 2-15 atomowych klastrów platyny.
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Digital Humanities – Challenges for Humanities in the Digital Society Era – Foreword
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From the Dynamic Lattice Liquid Algorithm to the Dedicated Parallel Computer – mDLL Machine
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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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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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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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Mechanical Properties of Single-Walled Carbon Nanotubes with AIREBO Force-Filed
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Hybrid Obfuscation Technique for Reverse Engineering Problems
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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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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...