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Search results for: CFD COMPUTATIONS
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Tripped at the Finishing Line: The Åland Islands Internet Voting Project
PublicationThe Åland Islands spent years preparing an internet voting system, to be implemented for the first time in October 2019 for Parliamentary Elections. Despite this, the project was canceled the evening before the expected release date. In this paper, we explore the causes of this failure using a two-pronged approach including Information System failure perspectives and the approach to e-voting Mirabilis, focusing on organizational...
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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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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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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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Wykorzystanie metody sztucznych baz w badaniach wydajności docierania elementów ceramicznych.
PublicationPrzedstawiono metodę pomiaru ubytku liniowego docieranych elementów z ceramiki tlenkowej. W badaniach wykorzystano bazowe odciski Vickersa wykonane na stalowych próbkach kontrolnych. Pomiary przekątnych odcisków przeprowadzono przy pomocy mikroskopu stereoskopowego i kamery CCD, sprzężonej z programem komputerowym MultiScan v 6.08.
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Skanowanie obiektów 3D z wykorzystaniem lasera i kamery
PublicationPrzedstawiono projekt skanera 3D, wykorzystującego sterowany programowo stół obrotowy oraz głowicę pomiarową składającą się z lasera punktowego i kamery cyfrowej. Zaprojektowany skaner pozwala na wykonywanie skanów obiektów w różnej rozdzielczości oraz zaprezentowanie siatki ich powierzchni w środowisku graficznym CAD.
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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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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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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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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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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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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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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
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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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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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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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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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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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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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Optoelectronic system for monitoring of thin diamond layers growth
PublicationDevelopment of the optoelectronic system for monitoring of diamond/DLC (Diamond-Like-Carbon) thin films growth during mu PA ECR CVD (Microwave Plasma Assisted Electron Cyclotron Resonance Chemical Vapour Deposition) process is described. The multi-point Optical Emission Spectroscopy (OES) and Raman spectroscopy were employed as non-invasive optoelectronic tools. Dissociation of H-2 molecules, excitation and ionization of hydrogen...
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Ammonia amendment promotes high rate lactate production and recovery from semi-continuous food waste fermentation
PublicationIn this study, a reliable approach using ammonia nitrogen was proposed to increase lactate production during semi-continuous food waste (FW) fermentation under mesophilic conditions. Both free ammonia nitrogen (FAN) and ammonium ion (NH4+-N) were present in mesophilic reactors, with a wide FAN/NH4+-N ratio variation due to the intermittent pH control. The investigation of responsible mechanisms revealed that the increased production...
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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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Poprawa stanu dynamicznego hydrozespołu. W: [CD-ROM] Materiały konferencyj- ne. Turbiny Wodne - Niezawodność i Ekologia. Gdańdsk, 9 grudnia 2003. Gdańsk: TEW, KKiEM P. Gdań., A&O EXPERT**2003, wykład oraz prezentacja elektroniczna z wykorzyst. Programu Power Point + wydr. 17 s.
PublicationWspółczesna technika pomiarowa coraz częściej wykrywa pojawienie się drgań względnych czopa względem panwi o częstotliwości zbliżonej do 1/2X, wywołanych tak zwanym wirem olejowym. Drgania te w dłuższym okresie czasu prowadzą do zmęczeniowego uszkodzenia powierzchni ślizgowej łożyska a w konsekwencji do awarii łożyska. Jednym ze sposobów eliminacji tych drgań jest zastosowa-nie dociążenia geometrycznego w łożyskach prowadzących...
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Influence of the boron doping level on the electrochemical oxidation of raw landfill leachates: advanced pre-treatment prior to the biological nitrogen removal
PublicationThe electrochemical oxidative treatment of landfill leachates (LLs) containing high amounts of ammonia nitrogen and organic matter was used as a promising method, prior to biological processes, to achieve the final effluent quality that would be acceptable by current regulations. The deposited boron-doped diamond electrodes (BDDs) with different boron doping concentrations (10000, 5000 and 500 ppm of B) were applied as anodes....
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Estimation and modeling hydrolysis of slowly biodegradable substrate based on the batch respirometric tests in activated sludge systems
PublicationNowadays, appropriate determination of chemical oxygen demand (COD) fractionation together with degradation kinetics of organic compounds have a prime importance on the design and operation of activated sludge systems. Batch respirometric tests based on the oxygen uptake rates (OUR) and corresponding COD is accepted method to reflect the consumption of biodegradable substrates. The influence of the readily biodegradable (Ss) fraction...
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LABORATORIUM SZYBKIEGO PROTOTYPOWANIA : Inżynieria odwrotna
PublicationSzybkie prototypowanie (ang. Rapid Prototyping) i inżynieria odwrotna (ang. Reverse Engineering) są jednymi z najbardziej dynamicznie rozwijających się działów komputerowego wspomagania projektowania, wytwarzania i realizacji prac inżynierskich (CAD/CAM/CAE). Inżynieria odwrotna stanowi zwykle wyjściowy etap szybkiego prototypowania. Udostępnia ona metody generowania wirtualnych modeli 3D istniejących obiektów w wyniku ich pomiarów....
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STORMWATER AS AN ALTERNATIVE WATER SOURCE: QUALITY CHANGES WITH RAINFALL DURATION AND IMPLICATIONS FOR TREATMENT APPROACHES
PublicationThe pressure on the world’s water resources is rapidly increasing due to population growth and climatic changes. Valorisation of stormwater as a water resource for non-potable reuse can reduce high-quality water demands and save it for potable uses. In this context, not only roof runoff but also drained stormwater outflow, representing considerably higher pollution levels, should be considered as a potential resource. We analysed...
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A pilot study with flow mediated skin fluorescence: A novel device to assess microvascular endothelial function in coronary artery disease
PublicationBackground: Endothelial dysfunction is one of the earliest vascular manifestations in the pathogenesis of cardiovascular disease. Noninvasive, simple and inexpensive methods of endothelial function assessment are therefore needed. Methods: Microvascular endothelial function was assessed in coronary artery disease (CAD) patients by flow mediated skin fluorescence (FMSF), based on measurements of NADH fluorescence intensity during...
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Feature-based generation of machining process plans for optimised parts manufacture
PublicationPrzedstawiono aktualne zagadnienia związane z integracją systemów CAD/CAM/CAPP. Opracowano model informacyjny danych dla systemu CAPP w postaci zapisu macierzowego. Zawarto algorytm tworzenia rozwiązań wariantowych i wyboru optymalnego procesu technologicznego obróbki. Proponowany algorytm działania zweryfikowano na rzeczywistym przykładzie z praktyki przemysłu.
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Inteligentny planista systemu operacyjnego Linux zorientowany na obsługę zadań sieciowych
PublicationZaprezentowano nowy algorytm planisty systemu operacyjnego Linux zorientowanego na obsługę zadań sieciowych. Przedstawiono koncepcje algorytmu takiego planisty. Dokonano analizy możliwości adaptacji jądra systemu Linux do automatycznego wykrywania zadań sieciowych. Zaprezentowano testy porównawcze prototypu implementacji autorskiego algorytmu z obecnie używanym planistą Linuksa CFS.
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Should Polish banks be domesticated?
PublicationThe financial crisis revealed vulnerabilities in the regulation and supervision of the banking system. The overarching goal of the proposal (Bazylea III and CRD IV) is to strengthen the resilience of the EU banking sector. The effects of these regulations will be detrimental to the Polish banking system and economy. This follows from the fact that listed banks in Poland are subsidiaries of international banking groups. The article...
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Analiza błędów odwzorowania szczegółów konstrukcyjnych modeli wykonanych metodą SLA
PublicationW niniejszej pracy przedstawiono analizę dokładności odwzorowania elementów konstrukcyjnych modelu CAD podczas jego wytwarzania metodą SLA. W procesie wykonywania modelu wiele czynników wpływa na dokładność jego wykonania jak i na jakość odwzorowania szczegółów. Omówiono proces przebiegu deformacji jak i przedstawiono wyniki badań.
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System load impact on VRRP advertisements delay
PublicationThe aim of the paper is to show how system load can affect network tasks (especially VRRP advertising depending on factors such as kernel schedu-ler [3] version, kernel settings and load priority. Two versions of the Linux kernel will be used: 2.6.22 (with "O(1) scheduler) and 2.6.23 (with "CFS" scheduler). "vrrpd" version 0.4 is used as an VRRP protocol implementation.
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Monitoring ramanowski wzrostu cienkich warstw węglowych-studium
PublicationPrzedstawiono wybrane problemy diagnostyki ramanowskiej in-situ wzrostu cienkich warstw węglowych w prózniowym procesie CVD, w szczególności problemy doboru długości fali lasera oraz konstrucji głowic optycznych. Opisano system pomiarowy zrealizowany w Katedrze Optoelektroniki i Systemów Elektronicznych PG. Przedstawiono wyniki wstępnych pomiarów oraz ich interpretację.
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Główne elementy projektu regatowej łodzi podwodnej „Nautilus” napędzanej mechanicznie
PublicationW pracy przedstawiono wybrane rozwiązania projektu podwodnego pojazdu regatowego o napędzie mięśniowym: analizę oporową kadłuba, koncepcję systemu sterującego, rozwiązania układu napędowego oraz geometrię pędnika. Projekt został wykonany przez Koło Naukowe CAD/CAE Studentów PG „PIKSEL”, działające na Wydziale Oceanotechniki i Okrętownictwa Politechniki Gdańskiej.
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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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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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Flow through a prosthetic mechanical aortic valve: Numerical model and experimental study
PublicationThis research presents a numerical model dedicated for virtual patient diagnostics in the field of synthetic valve implantation. The model operates based on computational fluid dynamics solver with implemented rigid body motion solver. Characteristic indicators related to the prosthetic valve were determined to assess the correctness of cardiac system operation after implantation. A novel approach for dynamic time discretization...