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Search results for: STENCIL COMPUTATIONS
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Mixed 4-node shell element with assumed strain and stress in 6-parameter theory
PublicationWe propose a mixed hybrid 4-node shell elements based on Hu-Washizu principle. Apart from displacements both strains and stress fields are treated as independent fields. The element is derived in the framework of a general nonlinear 6-field shell theory with drilling rotation which is dedicated to the analysis of multifold irregular shells with intersections. The novelty of the presented results stems from the fact that the measures...
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Mixed 4-node shell element with assumed strain and stress in 6-parameter theory
PublicationWe propose a mixed hybrid 4-node shell elements based on Hu-Washizu principle. Apart from displacements both strains and stress fields are treated as independent fields. The element is derived in the framework of a general nonlinear 6-field shell theory with drilling rotation which is dedicated to the analysis of multifold irregular shells with intersections. The novelty of the presented results stems from the fact that the measures...
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Residual MobileNets
PublicationAs modern convolutional neural networks become increasingly deeper, they also become slower and require high computational resources beyond the capabilities of many mobile and embedded platforms. To address this challenge, much of the recent research has focused on reducing the model size and computational complexity. In this paper, we propose a novel residual depth-separable convolution block, which is an improvement of the basic...
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Study on the Influence of an Axial Distance Between Rotors on a Performance of a Small Counter-Rotating Wind Turbine
PublicationIn this paper, results of the investigation on the performance of a small counter-rotating wind turbinehas been presented. Computational Fluid Dynamics methodshave been used forwind turbine simulations. Rotors representation were introduced into computational domain by means of Actuator Line Model. Influence of an axial distance of CRWTrotorshas been investigated. In all studied configurations rotors were counter-rotating...
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Study on population dynamics for triple-linked food chain using a simulation-based approach
PublicationThe procedures based on simulation have become a feasible testing method that does not require investing valuable resources to create a concrete prototype, especially with the increasing computational power of computers. Thus, design changes can be adopted and design errors can be fixed before it is too late. Simulation turns to be a cheap, safe and often more acceptable from an ethical perspective. In our work we summarize the...
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One-Dimensional Modeling of Flows in Open Channels
PublicationIn this chapter, modeling of the unsteady open channel flow using one-dimensional approach is considered. As this question belongs to the well-known and standard problems of open channel hydraulic engineering, comprehensively presented and described in many books and publications, our attention is focused on some selected aspects only. As far as the numerical solution of the governing equations is considered, one can find out that...
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MEMORY EFFECT ANALYSIS USING PIECEWISE CUBIC B-SPLINE OF TIME FRACTIONAL DIFFUSION EQUATION
PublicationThe purpose of this work is to study the memory effect analysis of Caputo–Fabrizio time fractional diffusion equation by means of cubic B-spline functions. The Caputo–Fabrizio interpretation of fractional derivative involves a non-singular kernel that permits to describe some class of material heterogeneities and the effect of memory more effectively. The proposed numerical technique relies on finite difference approach and cubic...
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LNG TANK IN ŚWINOUJŚCIE: NONLINEAR ANALYSIS OF THE TANK DOME ELEMENTS BEHAVIOUR
PublicationIn this paper, the dome of a tank in the Świnoujście LNG terminal is analysed. Some of the rafter ribs at the connection with hangers were not mounted during construction of the tank dome. Therefore, it has become necessary to estimate its response, which has been done with the aid of some computational models of the dome, that have been created in the finite element method environment. Different local models are studied, aiming...
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OBTAINING FLUID FLOW PATTERN FOR TURBINE STAGE WITH NEURAL MODEL.
PublicationIn the paper possibility of applying neural model to obtaining patterns of proper operation for fluid flow in turbine stage for fluid-flow diagnostics is discussed. Main differences between Computational Fluid Dynamics (CFD) solvers and neural model is given, also limitations and advantages of both are considered. Time of calculations of both methods was given, also possibilities of shortening that time with preserving the accuracy...
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Processing of Satellite Data in the Cloud
PublicationThe dynamic development of digital technologies, especially those dedicated to devices generating large data streams, such as all kinds of measurement equipment (temperature and humidity sensors, cameras, radio-telescopes and satellites – Internet of Things) enables more in-depth analysis of the surrounding reality, including better understanding of various natural phenomenon, starting from atomic level reactions, through macroscopic...
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Monolithic vs. Microservice Architecture: A Performance and Scalability Evaluation
PublicationContext. Since its proclamation in 2012, microservices-based architecture has gained widespread popularity due to its advantages, such as improved availability, fault tolerance, and horizontal scalability, as well as greater software development agility. Motivation. Yet, refactoring a monolith to microservices by smaller businesses and expecting that the migration will bring benefits similar to those reported by top global companies,...
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Implementation of discrete convolution using polynomial residue representation
PublicationConvolution is one of the main algorithms performed in the digital signal processing. The algorithm is similar to polynomial multiplication and very intensive computationally. This paper presents a new convolution algorithm based on the Polynomial Residue Number System (PRNS). The use of the PRNS allows to decompose the computation problem and thereby reduce the number of multiplications. The algorithm has been implemented in Xilinx...
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Direct detection of quantum entanglement
PublicationBasing on positive maps separability criterion we propose the experimentally viable, direct detection of quantum entanglement. It is efficient and does not require any a priori knowledge about the state. For two qubits it provides a sharp (i.e., “if and only if”) separability test and estimation of amount of entanglement. We view this method as a new form of quantum computation, namely, as a decision problem with quantum data structure.
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Natural Deep Eutectic Solvents as Agents for Improving Solubility, Stability and Delivery of Curcumin
PublicationPurpose Study on curcumin dissolved in natural deep eutectic solvents (NADES) was aimed at exploiting their beneficial properties as drug carriers. Methods The concentration of dissolved curcumin in NADES was measured. Simulated gastrointestinal fluids were used to determine the concentration of curcumin and quantum chemistry computations were performed for clarifying the origin of curcumin solubility enhancement in NADES. Results NADES...
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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
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Workflow applications in GridLab and PROGRESS projects
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Flexibility and user‐friendliness of Grid portals: the PROGRESS approach
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Plugging grids into computing portals: the PROGRESS grid resource broker plug‐in mechanism
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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
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Improvement of the Treatment of Loop Structures in the UNRES Force Field by Inclusion of Coupling between Backbone- and Side-Chain-Local Conformational States
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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Simulation of the Opening and Closing of Hsp70 Chaperones by Coarse-Grained Molecular Dynamics
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Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
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High quality speech coding using combined parametric and perceptual modules. [Kodowanie sygnału mowy z zachowaniem wysokiej jakości przy wykorzystaniu modułu parametrycznego i perceptualnego]
PublicationW komunikacie zaprezentowano nową metodę hybrydowego kodowania sygnału mowy. Techniki kodowania parametrycznego oraz perceptualnego zostały wykorzystane w celu zapewnienia wysokiej jakości kodowania sygnału mowy. Przedstawiono wyniki badań dla dwóch architektur kodeka. Jedna z nich bazuje na algorytmie pozwalajacym wyodrębnić składowe dźwięczne, bezdźwięczne oraz transjenty. Składowe dźwięczne kodowane są metodą perceptualną, bezdźwięczne...
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublicationThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublicationBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublicationWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublicationDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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A multithreaded CUDA and OpenMP based power‐aware programming framework for multi‐node GPU systems
PublicationIn the paper, we have proposed a framework that allows programming a parallel application for a multi-node system, with one or more GPUs per node, using an OpenMP+extended CUDA API. OpenMP is used for launching threads responsible for management of particular GPUs and extended CUDA calls allow to manage CUDA objects, data and launch kernels. The framework hides inter-node MPI communication from the programmer who can benefit from...
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The Complexity of Zero-Visibility Cops and Robber
PublicationIn this work we deal with the computational complexity aspects of the zero-visibility Cops and Robber game. We provide an algorithm that computes the zero-visibility copnumber of a tree in linear time and show that the corresponding decision problem is NP-complete even for the class of starlike graphs.
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Multi-fidelity robust aerodynamic design optimization under mixed uncertainty
PublicationThe objective of this paper is to present a robust optimization algorithm for computationally efficient airfoil design under mixed (inherent and epistemic) uncertainty using a multi-fidelity approach. This algorithm exploits stochastic expansions derived from the Non-Intrusive Polynomial Chaos (NIPC) technique to create surrogate models utilized in the optimization process. A combined NIPC expansion approach is used, where both...
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Modeling nutrient removal and energy consumption in an advanced activated sludge system under uncertainty
PublicationActivated sludge models are widely used to simulate, optimize and control performance of wastewater treatment plants (WWTP). For simulation of nutrient removal and energy consumption, kinetic parameters would need to be estimated, which requires an extensive measurement campaign. In this study, a novel methodology is proposed for modeling the performance and energy consumption of a biological nutrient removal activated sludge system...
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Local Mesh Deformation for accelerated parametric studies based on the Finite Element Method
PublicationThis paper presents an approach for enhancing the efficiency of two-dimensional Finite Element Method analysis in parametric studies or optimisation process of microwave components. The new approach involves local mesh deformation applied near the elements that are modified during computations. Since in the proposed approach the topology of the mesh remains unchanged, a new mesh does not have to be generated from scratch when the...
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Local basis function estimators for identification of nonstationary systems
PublicationThe problem of identification of a nonstationary stochastic system is considered and solved using local basis function approximation of system parameter trajectories. Unlike the classical basis function approach, which yields parameter estimates in the entire analysis interval, the proposed new identification procedure is operated in a sliding window mode and provides a sequence of point (rather than interval) estimates. It is...
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Wikipedia Articles Representation with Matrix'u
PublicationIn the article we evaluate different text representation methods used for a task of Wikipedia articles categorization. We present the Matrix’u application used for creating computational datasets ofWikipedia articles. The representations have been evaluated with SVM classifiers used for reconstruction human made categories.
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Comparative analysis of different numerical models of a steel radial gate
PublicationHydrotechnical structures are important components in water management system and general flooding safety. Their reliability should be ensured since potential damage might lead to catastrophic consequences. Weir gates are considered to be highly vulnerable elements of each hydro power plant, with regard to its dynamic resistance. The aim of the paper is to compare different numerical models and their influence on the results of...
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Flexural behavior of composite structural insulated panels with magnesium oxide board facings
PublicationThe current report is devoted to the flexural analysis of a composite structural insulated panel (CSIP) with magnesium oxide board facings and expanded polystyrene (EPS) core, that was recently introduced to the building industry. An advanced nonlinear FE model was created in the ABAQUS environment, able to simulate the CSIP’s flexural behavior in great detail. An original custom code procedure was developed, which allowed to include...
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Optimal Design of Transmitarray Antennas via Low-Cost Surrogate Modelling
PublicationOver the recent years, reflectarrays and transmitarrays have been drawing a considerable attention due to their attractive features, including a possibility of realizing high gain and pencil-like radiation patterns without the employment of complex feeding networks. Among the two, transmitarrays seem to be superior over reflectarrays in terms of achieving high radiation efficiency without the feed blockage. Notwithstanding, the...
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Virtual inertia in Electric Power System
PublicationThe article presents the idea of introducing virtual inertia system to the electric power systems. The virtual inertia aim is to reduce or eliminate the effect of reducing the inertia of the power system as a result of replacing classic electricity generating units with renewable renergy sources (RES). The considerations are ilustrated by a computational example.
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Application of Analytic Signal and Smooth Interpolation in Pulse Width Modulation for Conventional Matrix Converters
PublicationThe paper proposes an alternative and novel approach to the PWM duty cycles computation for Conventional Matrix Converters (CMC) fed by balanced, unbalanced or non–sinusoidal AC voltage sources. The presented solution simplifies the prototyping of direct modulation algorithms. PWM duty cycles are calculated faster by the smooth interpolation technique, using only vector coordinates, without trigonometric functions and angles. Both...
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Ampacity of power cables exposed to solar radiation – recommendations of standards vs. CFD simulations
PublicationThe aim of the paper is to evaluate the ampacity of a low-voltage single power cable according to: 1) recommendations of the standard IEC 60287, 2) a Computational Fluid Dynamics method, implemented in Ansys software; and comparison of the results obtained for these two cases. Moreover, limitations of recommendations of the above mentioned standard are indicated.
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Modele i algorytmy dla grafowych struktur defensywnych
PublicationW niniejszej pracy przeprowadzono analizę złożoności istnienia struktur defensywnych oraz równowag strategicznych w grafach. W przypadku struktur defensywnych badano modele koalicji defensywnych, zbiorów defensywnych i koalicji krawędziowych – każdy z nich w wersji globalnej, tj. z wymogiem dominacji całego grafu. W przypadku modeli równowagi strategicznej badano równowagę strategiczną koalicji defensywnych, równowagę strategiczną...
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Simplified probabilistic analysis of settlement of cyclically loaded soil stratum using point estimate method
PublicationThe paper deals with the probabilistic analysis of settlement of a non-cohesive soil layer subjected to cyclic loading. Originally, the settlement assessment is based on deterministic compaction model which requires integration of a set of differential equations. However, making use of the Bessel functions the settlement of the soil stratum can be calculated by means of simplified algorithm. The compaction model parameters were...