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Search results for: QM/MM
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The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
PublicationPreorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated at the atomistic level with molecular dynamics simulations. Here, we evaluate the ability of the AMOEBA polarizable force field, as well as the additive Amber ff14SB and Charmm C36m models, to describe the electric...
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Concomitant consumption of Aronia melanocarpa aqueous extract and low cadmium doses improve serum and bone antioxidative status in a rat model
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Stanisław Taryma dr hab. inż.
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EH36 steel for shipbuilding (plate thicnkness 40 mm) - CMOD - force record, a0/W = 0.5
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 40 mm) - CMOD - force record, a0/W = 0.6
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 30 mm) - CMOD - force record, a0/W = 0.6
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 60 mm) - CMOD - force record, a0/W = 0.6
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 50 mm) - CMOD - force record, a0/W = 0.5
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 30 mm) - CMOD - force record, a0/W = 0.5
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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The microstructure of AA5754 alloy under corrosion in alkaline media (pH=11) with 20 mM of various carboxylic acids
Open Research DataThis dataset contains scanning electron microscopy (SEM) micrographs taken for polished aluminum AA5754 alloy samples, exposed for 100 min in bicarbonate buffer (pH=11) with the addition of 20 mM of carboxylic acids, namely: citric acid, malic acid, maleic acid, succinic acid, tartaric acid, tricarballylic acid and serine. The goal of this study was...
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The microstructure of AA5754 alloy under corrosion in alkaline media (pH=11) with 4.5 mM of various carboxylic acids
Open Research DataThis dataset contains scanning electron microscopy (SEM) micrographs taken for polished aluminum AA5754 alloy samples, exposed for 100 min in bicarbonate buffer (pH=11) with the addition of 4.5 mM of carboxylic acids, namely: citric acid, malic acid, maleic acid, succinic acid, tartaric acid, tricarballylic acid and serine. The goal of this study was...
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in +20°C, specimens diameter 10 mm
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in +20°C, specimens diameter 14 mm
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in +20°C, specimens diameter 20 mm
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Linear impedance of Bi2VO5.5 ceramic of thickness 2.88 mm measured with impedance spectroscopy method at low temperature region
Open Research DataThe linear electrical properties of Bi2VO5.5 ceramic of thickness 2.88 mm was measured by impedance spectroscopy method.
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Linear impedance of Bi2VO5.5 ceramic of thickness 2.52 mm measured with impedance spectroscopy method at low temperature region
Open Research DataThe linear electrical properties of Bi2VO5.5 ceramic of thickness 2.52 mm was measured by impedance spectroscopy method.
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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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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Measurement file of PEEK 70 mm bushing measurements in original condition perforemed on custom-built 3d measuring stand
Open Research DataAfter manufacturing process (lathe turning) bearing was measured on custom bulit measurement stan developed during research project financed by National Centre of Science. Measurements consist of 110 000 points in 3D space taken on bushing inner surface. Bearing was measured taking vertical steps of 0,2 mm.
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Nonlinear impedance as a function of A.C. voltage of Bi2VO5.5 ceramic of thickness 2.88 mm was measured at 693 K with impedance spectroscopy method
Open Research DataThe nonlinear electrical properties of Bi2VO5.5 ceramic of thickness 2.88 mm was measured by impedance spectroscopy method.
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Nonlinear impedance as a function of frequency for Bi2VO5.5 ceramic of thickness 2.88 mm was measured at high temperature range with impedance spectroscopy method
Open Research DataThe nonlinear electrical properties of Bi2VO5.5 ceramic of thickness 2.88 mm was measured by impedance spectroscopy method.
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Nonlinear impedance as a function of temperature and frequency for Bi2VO5.5 ceramic of thickness 2.52 mm was measured at different A.C. voltage with impedance spectroscopy method
Open Research DataThe nonlinear electrical properties of Bi2VO5.5 ceramic of thickness 2.52 mm was measured by impedance spectroscopy method.
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Nonlinear impedance as a function of A.C. voltage of Bi2VO5.5 ceramic of thickness 1.63 mm was measured with impedance spectroscopy method at high temperature region
Open Research DataThe nonlinear electrical properties of Bi2VO5.5 ceramic of thickness 1.63 mm was measured by impedance spectroscopy method.
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Nonlinear impedance as a function of A.C. voltage of Bi2VO5.5 ceramic of thickness 4.03 mm was measured with impedance spectroscopy method at high temperature region
Open Research DataThe nonlinear electrical properties of Bi2VO5.5 ceramic of thickness 4.03 mm was measured by impedance spectroscopy method.
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Nonlinear impedance as a function of A.C. voltage of Bi2VO5.5 ceramic of thickness 2.91 mm was measured with impedance spectroscopy method at high temperature region
Open Research DataThe nonlinear electrical properties of Bi2VO5.5 ceramic of thickness 2.91 mm was measured by impedance spectroscopy method.
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Influence of the laser remelting parameters on the thickness of surface layers created on the stainless steel X5CrNi18-10
PublicationIn this work the surface of austenitic stainless steel type X5CrNi18-10 was treated by using laser. Laser remelting was done by means of laser MLT 2500 CO2 with different parameters of treatment: P - power beam (800 [W], 1000 [W], 1100 [W], 1200 [W]); v - scanning velocity (6 [mm/s], 7 [mm/s], 8 [mm/s]); diameter of laser beam (1.4 [mm], 1.6 [mm]). The influence of these parameters on the thickness and shape of layers in manufacturing...
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Wavelet analysis of frequency of air bubble departure
PublicationPrzedstawiono wyniki nieliniowej analizy częstotliwośći generowania pęcherzyków powietrza z dysz o średnicy 0.75 mm, 1.61 mm oraz 2.76 mm umieszczonych 15 cm poniżej poziomu wody.
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Stability and phase transition investigation of olanzapine polymorphs
PublicationWe use electrical embedded-fragment QM method with both DFT/ωB97XD/6-31G* and MP2/6-31G* to investigate the phase transformations of olanzapine. Gibbs free energy calculations predict that form I is always the most stable structure and form II is the least stable one, while form IV is more stable than form III below about 200 K but less stable above this temperature, implying a polymorphic phase transformation. This may account...
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Mitigation of the Flow Maldistribution in Minichannel and Minigap Heat Exchangers by Introducing Threshold in the Manifolds
PublicationIn the present paper, a detailed numerical investigation has been carried out to analyze the flow maldistribution in 50 parallel rectangular cross-section (1 mm depth and 1 mm width) minichannels and minigap section (1 mm depth and 99 mm width) with rectangular/trapezoidal manifolds in Z-type flow configuration. The author carried out numerical investigation with various mass flowrates, namely 0.05 kg/s, 0.1 kg/s and 0.2 kg/s which...
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Experimental and comparative study on the two-phase pressure drop of air-water mixture in U-bend and straight pipe annuli
PublicationIn this paper, the experimental and theoretical analysis of pressure drop in singlephase and two phase-flow were presented for straight and U-bend smooth tube annulus and tube annulus with wire coil insert. Experiments for various boundary conditions were performed. In case of U-tube and straight tube with and without turbulator, tests were made for the water-water and air-water systems. The study covered a wide measuring range,...
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Experimental Investigations on the Influence of Coil Arrangement on Melting/Solidification Processes
PublicationThe latent heat thermal energy storage units are very popular because of their high energy density and almost close to constant temperature during the charging/discharging. In the present study has been proposed new shell-and-coil geometry with a shifted coil position to enhance the performance of phase change thermal magazine. The experimental investigations have been performed both for the melting and solidification process of...
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Degradation of Gel-Coat Layer in Glass/Polyester Laminate in Seawater Environment
PublicationGlass/polyester laminate coated with gelcoat layer of different thickness 0,5; 1,5; 3 mm was studied in terms of blistering behaviour and water sorption in hot water environment. Blistering was found to be accelerated for thin (0,5 mm) gel-coat layer compared to the thick (1,5; 3 mm), however no significant difference in blistering behaviour was observed between the laminates with gel-coat thickness 1,5 and 3 mm which may suggest...
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Protective impact of extract from Aronia melanocarpa berries against low-level exposure to cadmium-induced lipid peroxidation in the bone tissue: a study in a rat model
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Effect of polyphenols from Aronia melanocarpa on the total oxidative and antioxidative bone status of cadmium-exposed rats
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Experimental investigation of heat transfer enhancement in straight and U-bend double-pipe heat exchanger with wire insert
PublicationIn this paper, the possibility of heat transfer enhancement in the U-bend exchanger was presented. Experimental research has been carried out for four individual heat exchanger constructions i.e. plain tube in tube, turbulized tube in tube, plain U-bend and U-bend with turbulator. Also, heat transfer experiments for various boundary conditions were performed to obtain reference values. In case of U-bend exchanger with and without...
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Nonlinear impedance of Bi2VO5.5 ceramic of thickness 2.52 mm (after second heat-treatment at 913 K) was measured at high temperature range with impedance spectroscopy method
Open Research DataThe nonlinear electrical properties of Bi2VO5.5 ceramic of thickness 2.52 mm (after second heat-treatment at 913 K) was measured by impedance spectroscopy method.
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Thermal and economic investigation of straight and U-bend double tube heat exchanger with coiled wire turbulator
PublicationExperimental research has been carried out for four individual heat exchanger constructions, i.e., plain double tube, turbulized double tube, plain U-bend and U-bend with turbulator. Tests were made for the water-water system. The study covered a wide measuring range, i.e., Re = 800–9000 – on the shell side, for a constant cold water temperature of 9 ◦C and hot water of 50 ◦C. The heat exchangers were made from copper tubes with...
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Window frame integrable air recuperation minichannel/minigap heat exchanger
PublicationThis article describes an evaluation of mini heat exchangers operation as a decentralized mechanical ventilation system with recuperative heat recovery that can be integrated into the window frame. The relatively small yet efficient air recuperation system allows for retrofitting existing buildings by reducing the overall energy consumption and thus the CO2 emissions. The proposed design, unlike existing systems, is easy to scale...
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Badania eksperymentalne intensyfikacji wymiany ciepła wymiennika U-rurowego z wykorzystaniem turbulizatora helikoidalnego
PublicationW niniejszej pracy zostały zaprezentowane możliwości intensyfikacji wymiany ciepła po stronie płaszcza wymiennika U-rurowego. Badania eksperymentalne zostały przeprowadzone zarówno dla wymienników referencyjnych tj. prosty – rura w rurze, U-rurowy bez turbulizacji jak i wymiennika z turbulizatorem helikoidalnym. Dla konstrukcji rura w rurze w celu uzyskania wartości referencyjnych przeprowadzono pomiary w układzie woda-woda oraz...
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Badania statyczne i dynamiczne pali wierconych. Przebudowa drogi krajowej nr 7 na obwodnicy Grójca.
PublicationPraca obejmowała wykonanie 4 opinii dotyczących nośności pali wierconych o średnicy 600 mm, 1000 mm i 1500 pod podpory obiektów w ciągu obwodnicy Grójca na podstawie badań statyczny i dynamicznych. W ramach umowy wykonano 5 obciążeń statycznych.
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Application of the expanded clay aggregate in form of granular materials for water treatment
PublicationThe paper aimed to evaluate the efficiency of Filtralite MonoMulti compared to the conventional dual-media filter beds comprising silica sand layer covered with anthracite coal. Filtralite media are composed of processed (expanded), highly porous clay products characterized by relatively rough grain surfaces. In order to compare these different media filters in a reliable way, the pilot filter columns operated in parallel, under...
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Coplanar Waveguide-Fed Broadband Microwave Devices with (or without) a Thin Dielectric Substrate for Use in Flexible Electronic Systems
PublicationTwo examples of microwave devices, fed by a coplanar waveguide and realized on a thin substrate (or without such a substrate), are employed to investigate the influence of devices’ curvatures and the proximity of different materials on their parameters. To perform the tests, a broadband antenna and a low-pass filter are chosen. A feeding coplanar waveguide is realized on a dielectric material brick attached to an SMA connector...
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Formation of bubbles from a single nucleation site.
PublicationPrzedstawiono wyniki systematycznych badań eksperymentalnych wrzenia wody destylowanej i metanolu z pojedynczego, sztucznego centrum nukleacji. Jako centra nukleacji służyły otwory wywiercone na czołowej powierzchni miedzianego pręta. Średnice otworów wynosiły: 0.25 mm, 0.60 mm oraz 1.0 mm. Do pomiaru częstotliwości odrywania się pęcherzyków zastosowano układ laser diodowy-fotodioda. Sygnał z fotodiody był rejestrowany za...
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INFLUENCE OF SURFACE CURVATURE ON SESSILE DROPLET CONTACT ANGLE OF NANOFLUIDS
PublicationThis paper deals with change in contact angle of droplets of three nanofluids, i.e. water-Al2O3, water-TiO2 and water-Cu. Nanoparticles were tested at the concentration of 0.01%, 0.1%, and 1% by weight. Although dispersants were not used to stabilize the suspension, the solutions tested exhibited satisfactory stability. Ultrasonic vibration was used in order to stabilise the dispersion of the nanoparticles. Experimental measurements...
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Influence of nanoparticle concentration on convective heat transfer of water-Al2O3 nanofluids inside horizontal tubes
PublicationThis work presents preliminary results of the experimental investigation of the forced convection heat transfer of water-Al2O3 nanofluids inside stainless steel tube with 8 mm internal diameter and 2000 mm length. Nanoparticles were tested at the concentrations of 0.01%, 0.1%, 1% and 5% by weight and the Reynolds number range encompasses laminar as well as turbulent flows.
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Cerclage cable augmentation does not increase stability of the fixation of intertrochanteric fractures. A biomechanical study
PublicationBackground: Intertrochanteric fractures with a posteromedial intermediate fragment are unstable because of the loss of medial support. Additional fixation with a cerclage is used in subtrochanteric fractures, but not in intertrochanteric fractures. The aim of this biomechanical study is to evaluate whether cerclage fixation improves stability of intertrochanteric fractures. Hypothesis: Our hypothesis is that the cerclage fixation...
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Annual signals observed in regional GPS networks
PublicationAbstract: This paper describes analyses concerning annual signals in GPS-derived coordinates. The data was processed in the Military University of Technology Local Analysis Centre with Bernese 5.0 software. We used observations from 129 permanent GPS stations which belong to the Polish Active Geodetic Network (ASG-EUPOS), for the period of GPS weeks 1465-1729, corresponding to about 5 years. The annual signals have been estimated...
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Tetrahedrally modified MnMe0.1Co1.9O4 (Me = Zn, Mg, Li) spinels for non-enzymatic glucose sensing
PublicationIn this work, tetrahedrally modified MnMe0.1Co1.9O4 (Me = Zn, Mg, Li) spinels were prepared via the sol–gel synthesis method with subsequent ball-milling fragmentation. The prepared samples were evaluated as glucose–sensing catalyst. The reference MnCo2O4 spinel exhibited a sensitivity of 49 µA mM−1 cm−2 and a nonlinearity error of 5.2% in the response range from 0.02 to 1 mM. The partial substitution of cobalt in the reference...
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Sawdust size distribution analysis of thermally modified and unmodified oak wood sawed on the frame sawing machine PRW15-M
PublicationW pracy przedstawiono wyniki analizy granulometrycznej składu wiórów drewna dębowego niemodyfikowanego i modyfikowanego termicznie uzyskanych podczas piłowania na pilarce ramowej PRW15-M z prędkością posuwu 1.67 mmin-1. Otrzymane trociny termicznie modyfikowanego drewna dębowego składają się z wiórów o ziarnistości w przedziale od 44.7 mm do 4.6 mm, podczas gdy dla drewna niemodyfikowanego zaobserwowano zmiany ziarnistości w granicach...
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Granulometric analysis to etimate influence of anionic surfactrant on activated sludge structure
PublicationThe work concerns the evaluation of the possibility of using laser diffraction analyzer to determine changes in the distribution of sludge floc size in the presence of anionic surfactant. As a model of surfactant linear alkylbenzyne sulphonate (LAS) was used. The granulometric analysis showed that the pure activated sludge was composed of particles with a size of 0,001 to 2 mm. The largest and fastest changes in the distribution...