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Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublikacjaG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
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Molecular geometry and optical activity of N-nitroso-2,2,6,6-tetramethylpiperidines generated by spontaneous crystallization and inclusion complexation with optically active diols
PublikacjaTrzy N-nitrozo-2,2,6,6-tetrametylopiperydyny, których chiralność wynika z utrudnionej rotacji wokół wiązania N-N posiadającego częściowy charakter wiązania podwójnego poddano badaniom stereochemicznym i spektroskopowym. Badane związki tworzą kompleksy inkluzyjne z optycznie czynnymi gospodarzami - Taddolami, w których N-nitrozo-2,2,6,6-tetrametylopiperydyny przyjmują chiralną konformację co dowodzą ich widma CD wykonane w ciele...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublikacjaThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Superconductivity in the Nb-Ru-Ge σ phase
PublikacjaWe show that the previously unreported ternary σ-phase material Nb20.4Ru5.7Ge3.9 (Nb0.68Ru0.19Ge0.13) is a superconductor with a critical temperature of 2.2 K. Temperature-dependent magnetic susceptibility, resistance, and specific-heat measurements were used to characterize the superconducting transition. The Sommerfeld constant γ for Nb20.4Ru5.7Ge3.9 is 91 mJ mol f.u. −1K−2 (∼3 mJ mol atom−1 K−2) and the specific-heat anomaly at...
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Analiza jakości wykonania pokrycia powierzchni terenu przez autonomicznego robota mobilnego
PublikacjaRozprawa jest poświęcona rozwiązaniu problemu unikania przeszkód ruchomych przez autonomicznego robota mobilnego podczas realizacji zadania całkowitego pokrycia terenu bez danej mapy, tylko na podstawie danych sensorycznych. Zawiera projekt behawioralnego autonomicznego systemu sterowania dwukołowym robotem mobilnym. W celu weryfikacji poprawności działania systemu opracowano symulator robota zawierający model sceny, układ sensoryczny,...
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System nawigacji bezkolizyjnej autonomicznego robota mobilnego SCORPION.
PublikacjaW artykule przedstawiono opracowany i wykonany system nawigacji autonomicznego robota mobilnego ERSP Scorpion umożliwiający realizację zadania unikania kolizji z przeszkodami statycznymi znajdującymi się w otoczeniu, w którym robota się porusza. Do akwizycji wiedzy o otoczeniu wykorzystano czujniki odometryczne oraz podczerwieni aktywnej. Przedstawiono również wyniki badań systemu nawigacji w różnych warunkach pracy, począwszy...
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Symulator robota mobilnego w środowisku matlab-simulink
PublikacjaOpisano symulator robota mobilnego opracowanego w środowisku MATLAB-SIMULINK. Podano główne przesłanki do opracowania aplikacji oraz jej najważniejsze zadania. Przedstawiono strukturę symulatora składającego się z czterech głównych bloków. Opisano model fizycznej platformy robota mobilnego oraz zależności matematyczne pozwalające rozwiązać zagadnienie kinematyki i dynamiki odwrotnej ruchu urządzenia na płaszczyźnie. Opisano sposób...
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Pojazdy głębinowe budowa i wyposażenie : Technika głębinowa.
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Szacowanie wartości niemierzonych dla celów sterowania predykcyjnego
PublikacjaEfektywne sterowanie zintegrowanym systemem ściekowym za pomocą zaawansowanych technologii sterowania - w tym przypadku technologii krzepkiego sterowania predykcyjnego (ang. Robust Model Predictive Control - RMPC) - ma na celu utrzymanie wysokiej technologicznej wydajności systemu przy relatywnie niskich kosztach jego prowadzenia oraz zapewnienie, że zostaną spełnione organiczenia związane z jakością oczyszczonych ścieków.
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Modele typu szara skrzynka dla potrzeb estymacji zmiennych i sterowania predykcyjnego z zastosowaniem w zintegrowanych systemach ściekowych - doktoratData obrony (14.12.2004)Promotor: prof. dr hab. inż. Mieczysław Brdyś
PublikacjaEfektywne sterowanie zintegrowanym systemem ściekowym za pomocą zaawansowanych technologii sterowania, mające na celu utrzymanie jego wysokiej technologicznej wydajności przy relatywnie niskich kosztach, wymaga bogatej informacji o jego stanie. Nie jest jednak możliwe ze względów fizycznych i ekonomicznych, uzyskanie wystarczających informacji o stanie systemu wyłącznie na podstawie bezpośrednich pomiarów. Niezbędne jest wykorzystanie...
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Od modelowania, przez symulację do sterowania
PublikacjaPosiadanie i umiejętne wykorzystanie modeli elementów systemów oraz środowisk symulacyjnych ''obudowanych'' odpowiednimi zaawansowanymi algorytmami sterowania może zapewnić wysoką technologiczną wydajność modelowanych systemów przy ponoszeniu relatywnie niskich kosztów ekonomicznych i środowiskowych.
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Identification of the Contamination Source Location in the Drinking Water Distribution System Based on the Neural Network Classifier
PublikacjaThe contamination ingression to the Water Distribution System (WDS) may have a major impact on the drinking water consumers health. In the case of the WDS contamination the data from the water quality sensors may be efficiently used for the appropriate disaster management. In this paper the methodology based on the Learning Vector Quantization (LVQ) neural network classifier for the identification of the contamination source location...
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Transparent nanocomposite coatings based on epoxy and layered double hydroxide: Nonisothermal cure kinetics and viscoelastic behavior assessments
PublikacjaLayered double hydroxide (LDH) has a particular place in clay family because of its flame retardant action. The nanoplatelet-like structure of LDH makes possible development of polymer composites with cationic or anionic nature structures in which macromolecules are positioned in between nanoplatelet galleries. In this work, neat epoxy and its transparent nanocomposite coatings with sodium dodecylbenzene sulfonate (SDBS)-modified...
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New pathways for functionalization of phosphorus ligands
PublikacjaThe presented dissertation consistsof two main partsand focuses on the synthesis and characterization of new low-valent phosphorus compounds. Thesestudies have already been fully described in three JCR-journals. The first partdescribes the utilization ofselectedphosphanylphosphinidene transition metal complexes as a source of diversified phosphorus ligands. For thispurposethree complexes...
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Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties
PublikacjaRational manipulation of secondary bonding interactions is a crucial factor in the construction of new chalcogenadiazole-based materials. This article reports detailed experimental studies on phenanthro[9,10-c][1,2,5]chalcogenadiazolium and 2,1,3-benzochalcogenadiazolium salts and their precursors. The compounds were synthesized, characterized employing NMR and UV-Vis spectroscopy. TD-DFT calculations were also performed. The influence...
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Syntheses and Structures of Transition Metal Complexes with Phosphanylphosphinidene Chalcogenide Ligands
PublikacjaThe reactivity of the phosphanylphosphinidene complex [(DippN)2W(Cl)(η2-P-PtBu2)]− (1) toward chalcogens (Ch = Se, S) was studied. Reactions of stoichiometric amounts of 1 with chalcogens in DME yielded monomeric tungsten complexes with phosphanylphosphinidene chalcogenide ligands of the formula tBu2P−P−Ch (Ch = Se (in 2) and S (in 5)), which can be regarded as products of the addition of a chalcogen atom to a P=W bond in starting...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublikacjaHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Studies on the formation of formaldehyde during 2-ethylhexyl 4-(dimethylamino)benzoate demethylation in the presence of reactive oxygen and chlorine species
PublikacjaIn order to protect the skin from UV radiation, personal care products (PCPS) often contain chemical UV-filters. These compounds can enter the environment causing serious consequences on the water ecosystems. The aim of this study was to examine, the effect of different factors, such as UV light, the presence of NaOCl and H2O2 on the formaldehyde formation during popular UV filter, 2-ethylhexyl 4-(dimethylamino)benzoate (ODPABA)...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublikacjaWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Unraveling the Interplay between DNA and Proteins: A Computational Exploration of Sequence and Structure-Specific Recognition Mechanisms
PublikacjaMy PhD dissertation focused on DNA-protein interactions and the recognition of specific DNA sequences and structures. I discovered that acidic amino acid residues (Asp/Glu) play a crucial role by exhibiting a preference for cytosine. Their contribution to binding affinity depends on nearby cytosines, balancing electrostatic repulsion with specific interactions. Acidic residues act as negative selectors, discouraging non-cytosine...
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Automated measurement method for assessing thermal-dependent electronic characteristics of thin boron-doped diamond-graphene nanowall structures
PublikacjaThis paper investigates the electrical properties of boron-doped diamond-graphene (B:DG) nanostructures, focusing on their semiconductor characteristics. These nanostructures are synthesized on fused silica glass and Si wafer substrates to compare their behaviour on different surfaces. A specialized measurement system, incorporating Python-automated code, was developed for an in-depth analysis of electronic properties under various...
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublikacjaBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublikacjaTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
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Electron scattering from 2-methyl–1,3-butadiene,C5H8, molecules: Role of methylation
PublikacjaWe report cross-section results from experimental and theoretical investigations into electron collisions with the 2-methyl–1,3-butadiene [C5H8] molecule. The current results are compared with our previous results for the 1,3-butadiene [C4H6] molecule, a structural homologue of 2-methyl–1,3-butadiene, to investigate how the methylation (the substitution of hydrogen atom by a methyl group) affects the shape and/or magnitude of the...
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Toward Mechanosynthesis of Diamondoid Structures: X. Commercial Capped CNT SPM Tip as Nowadays Available C2 Dimer Placement Tool for Tip-Based Nanofabrication
PublikacjaAccording to Drexler, advanced mechanosynthesis will employ advanced nano-machines, but advanced nano-machines will themselves be products of advanced mechanosynthesis. This circular relationship must be broken via TBN technology development. In this article, the possibility of using easily available commercial CNT tips to assemble carbon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target...
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublikacjaWe present the results of experimental and theoretical study on electron collisions with a 1,2-butadiene (H2C=C=CHCH3) molecule. Absolute grand-total cross sections (TCSs) were measured using a linear electron-transmission method for collision energies in the 0.5–300 eV range. Two distinct features in the TCS energy curve were detected: a narrow peak located at 2.3 eV and a broad enhancement centered around 9 eV. We attributed...
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Low to intermediate energy elastic electron scattering from dichloromethane (CH2Cl2)
PublikacjaWe report a theoretical-experimental investigation of electron scattering by dichloromethane (CH2Cl2) in the low- and intermediate energy ranges. Experimental elastic differential cross sections (DCS), in the incident electron energy range of 0.5-800 eV and scattering angle range of 10°–130°, were measured using a crossed beam relative flow technique. Integral and momentum- transfer cross sections were determined from the experimental...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublikacjaCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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Molecular mechanism and energetics of coupling between substrate binding and product release in the F 1 -ATPase catalytic cycle
PublikacjaF1-ATPase is a motor protein that couples the rotation of its rotary γ subunit with ATP synthesis or hydrolysis. Single-molecule experiments indicate that nucleotide binding and release events occur almost simultaneously during the synthesis cycle, allowing the energy gain due to spontaneous binding of ADP to one catalytic β subunit to be directly harnessed for driving the release of ATP from another rather than being dissipated...
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GPU-Accelerated LOBPCG Method with Inexact Null-Space Filtering for Solving Generalized Eigenvalue Problems in Computational Electromagnetics Analysis with Higher-Order FEM
PublikacjaThis paper presents a GPU-accelerated implementation of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) method with an inexact nullspace filtering approach to find eigenvalues in electromagnetics analysis with higherorder FEM. The performance of the proposed approach is verified using the Kepler (Tesla K40c) graphics accelerator, and is compared to the performance of the implementation based on functions from...
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Applying the four-capital model to the assessment of regional development in the Lubuskie region of Poland
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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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Design and Utility of Specialist Comminution Set-Up for Plastics and Organic Materials
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A study of operating parameters of a roller mill with a new design
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Contribution of Strength, Speed and Power Characteristics to Change of Direction Performance in Male Basketball Players
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The Impact of Hybrid Flame Retardant Compositions on the Performance of Foamed Flexible Polyurethane/Ground Tire Rubber Composites
PublikacjaCurrent sustainability-oriented trends affect polyurethane (PU) materials and stimulate the incorporation of recycled or waste-based materials as fillers. Ground tire rubber (GTR) poses as an auspicious candidate due to the excellent performance of car tires. Despite the benefits related to the mechanical performance, it contributes to the increasing flammability of the resulting composites. Herein, presented work assessed the...
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Multi-core and Multiprocessor Implementation of Numerical Integration in Finite Element Method
PublikacjaThe paper presents techniques for accelerating a numerical integration process which appears in the Finite Element Method. The acceleration is achieved by taking advantages of multi-core and multiprocessor devices. It is shown that using multi-core implementation with OpenMP and a GPU acceleration using CUDA architecture allows one to achieve the speedups by a factor of 5 and 10 on a CPU and GPUs, respectively.
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Zastosowania elektroencefalograficznych interfejsów mózg-komputer do diagnozy i stymulacji osób po urazach mózgu
PublikacjaPrzeanalizowano i opisano nowe rozwiązania kasków EEG, dostępne w laboratorium Katedry Systemów Multimedialnych Politechniki Gdańskiej. Opisano koncepcje prowadzenia z ich użyciem testów diagnostycznych i sesji terapeutycznych, polegających na stymulacji polisensorycznej, z podkreśleniem roli tego typu metod w ocenie świadomości stanu pacjentów pourazowych i usprawniania komunikacji osobami po urazach mózgu. Przedstawiono także...
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Konstrukcja bazy danych dla systemu wspomagania diagnostyki chorób przewodu pokarmowego
PublikacjaW artykule krótko przedstawiono charakterystykę procesu diagnostyki chorób przewodu pokarmowego oraz istniejące techniki wspomagania go na bazie analizy zdjęć z badań endoskopowych. Szczegółowo opisano proces tworzenia specjalistycznej bazy danych medycznych, której przeznaczeniem jest wspomaganie procesu uczenia klasyfikatorów chorób przewodu pokarmowego. Na koniec przedstawiono zebrane w bazie dane oraz uzyskane efekty.
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Real-Time Gastrointestinal Tract Video Analysis on a Cluster Supercomputer
PublikacjaThe article presents a novel approach to medical video data analysis and recognition. Emphasis has been put on adapting existing algorithms detecting le- sions and bleedings for real time usage in a medical doctor's office during an en- doscopic examination. A system for diagnosis recommendation and disease detec- tion has been designed taking into account the limited mobility of the endoscope and the doctor's requirements. The...
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GPU-Accelerated 3D Mesh Deformation for Optimization Based on the Finite Element Method
PublikacjaThis paper discusses a strategy for speeding up the mesh deformation process in the design-byoptimization of high-frequency components involving electromagnetic field simulations using the 3D finite element method (FEM). The mesh deformation is assumed to be described by a linear elasticity model of a rigid body; therefore, each time the shape of the device is changed, an auxiliary elasticity finite-element problem must be solved....
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The Impact of Isocyanate Index and Filler Functionalities on the Performance of Flexible Foamed Polyurethane/Ground Tire Rubber Composites
PublikacjaThe structure and performance of polyurethane (PU) foams are strongly driven by the stoichiometry of the polyaddition reaction, quantitatively described by the isocyanate index. It determines the balance between isocyanate and hydroxyl groups in the reacting system and is affected by the introduction of additional functionalities originated, e.g., from applied fillers. Nevertheless, this issue is hardly taken into account in research...
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Application of Diffusion Models in the Analysis of Financial Markets: Evidence on Exchange Traded Funds in Europe
PublikacjaExchange traded funds (ETFs) are financial innovations that may be considered as a part of the index financial instruments category, together with stock index derivatives. The aim of this paper is to explore the trajectories and formulates predictions regarding the spread of ETFs on the financial markets in six European countries. It demonstrates ETFs’ development trajectories with regard to stock index futures and options that...
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Exchange-Traded Funds on European Markets: Has Critical Mass been Reached? Implications for Financial Systems.
PublikacjaExchange-traded funds (ETFs) are one of the most rapidly expanding categories of financial products in Europe. One of the key yet still unanswered questions is whether European ETF markets have reached the size at which they could affect the financial systems. In our study, we examine 13 European countries during the period 2004–2017 in order to trace whether the share of ETFs in the total assets of investment funds has reached...
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Static load test on concrete pile – instrumentation and results interpretation
PublikacjaFor some time (since 8-10 years in Poland) a special static load tests on instrumented piles are carried out. Such studies are usually of a scientific nature and provide detailed quantitative data on the load transfer into the ground and characteristics of particular soil layers interaction with a pile shaft and pile base. Deep knowledge about the pile-subsoil interaction can be applied for a various design purposes, e.g. numerical...
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Optymalizacja parametrów kinematycznych w docieraniu powierzchni płaskich
PublikacjaW artykule przedstawiono wpływ wybranych parametrów kinematycznych na geometryczne wyniki procesu docierania jednotarczowego. W celu poprawy płaskości oraz jakości obrabianych powierzchni przeprowadzono optymalizację tych parametrów. Podstawowym kryterium optymalizacji jest równomierność zużycia narzędzia. Zaprezentowano wyniki symulacji, a następnie porówna-no je z wynikami badań eksperymentalnych.
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Parallelization of Selected Algorithms on Multi-core CPUs, a Cluster and in a Hybrid CPU+Xeon Phi Environment
PublikacjaIn the paper we present parallel implementations as well as execution times and speed-ups of three different algorithms run in various environments such as on a workstation with multi-core CPUs and a cluster. The parallel codes, implementing the master-slave model in C+MPI, differ in computation to communication ratios. The considered problems include: a genetic algorithm with various ratios of master processing time to communication...
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Potencjalne możliwości transportowe drogi wodnej MDW E70 w relacji Bydgoszcz - Kostrzyn
PublikacjaCelem artykułu jest analiza problematyki dotyczącej żeglugi śródlądowej w polskim systemie transportowym ze szczególnym uwzględnieniem MDW E70 w relacji Bydgoszcz – Kostrzyn. Przedstawienie oczekiwań społeczności lokalnej, środowisk turystki wodnej i armatorów żeglugi śródlądowej w odniesieniu do infrastruktury transportowej dla transportu śródlądowego. Zwrócenie uwagi na problem rozwoju żeglugi śródlądowej, przy jednoczesnym...
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Modeling of lapping plate wear and conditioning in single-sided lapping
PublikacjaIn order to achieve higher quality on worked surfaces with lower roughness, very high accuracy of shape and dimensions it is crucial to improve conventional finishing technologies and to develop new working principles. Single-sided lapping is one of the most effective planarization technologies and it is determined by a number of factors and boundary conditions. The most significant influence over a dimensional and profile accuracy,...