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Wykorzystanie odpadów gumowych do napełniania elastomerów uretanowych
PublicationPrzedstawiono metodę otrzymywania kompozycji poliuretanowo-gumowych z wykorzystaniem miału gumowego oraz wyniki pomiarów wybranych właściwości uzyskanych materiałów. Kompozycje wytwarzano poprzez wprowadzenie miału gumowego w ilości od 1 do 60% mas. do prepolimeru uretanowego syntezowanego z diizocyjanianu MDI i oligoestrolu Poles 55/20. Prepolimer przedłużano glikolem butylenowym zawierającym rozpuszczony katalizator DABCO. Na...
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Z Politechniki do Berkeley - sprawozdanie ze stażu naukowego na Uniwersytecie Kalifornijskim, Berkeley (USA)
PublicationW artykule przedstawiono sprawozdanie ze stażu naukowego na Uniwersytecie Kalifornijskim, Berkeley (USA) w ramach którego realizowany był projekt: „Analiza komparatywna efektywności działalności uczelni europejskich i amerykańskich”. Główne rezultaty przeprowadzonych prac to: •baza danych zawierająca informacje nt. 353 uczelni z 10 państw europejskich (Austrii, Finlandii, Holandii, Hiszpanii, Niemiec, Polski, Włoch, Szwajcarii,...
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Influence of cooling rate and additives on low-temperature properties of asphalt mixtures in the TSRST
PublicationThe paper presents the results and analysis of low-temperature properties of asphalt mixtures according to Thermal Stress Restrained Specimen Test (TSRST) and Indirect Tensile Test methods. Different groups of bitumen were investigated: neat, SBS-modified and highly SBS-modified. Influence of cooling rates (1 C/h, 3 C/h, 5 C/h and 10 C/h) and additives (aramid fibres and crumb rubber) was identified as well. Moreover, for each...
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Chemical and Mechanical Properties of 70-Year-Old Concrete
PublicationThe aim of this research is to determine the durability and strength of concrete continuous footing based on the chosen mechanical, physical, and chemical properties of the concrete. The presented investigations constitute some opinions from experts on the bearing capacity of concrete continuous footing and the possibilities of carrying additional loads and extended working life. The cylindrical specimens were taken from continuous...
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Synchronized six-step voltage generation in high-speed PMSM drive
PublicationSynchronized voltage generation has already been considered in the context of pulse width modulation (PWM). References prove that synchronized PWM substantially decreases subharmonics in inverter output voltage when operating with low switching-to-fundamental frequency ratio. This paper identifies problems of unsynchronized voltage generation in electric drives under six-step inverter operation. Guidelines for the synchronization...
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The reduction of vibrations in circular sawing machines
PublicationThe presented in this paper the main objectives of the research were to explore vibrations signals of the main spindle system, the machine tool body and a circular saw to extract informative features for assessment of the designs of the panel saw Fx3 and its follower Fx550.Even though the main spindle of the new table sliding saw Fx550 has its rotational speeds larger about 20% in comparison to the Fx3, peak values of the vibrational...
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Antifungal dipeptides incorporating an inhibitor of homoserine dehydrogenase
PublicationThe antifungal activity of 5‐hydroxy‐4‐oxo‐L‐norvaline (HONV), exhibited under conditions mimicking human serum, may be improved upon incorporation of this amino acid into a dipeptide structure. Several HONV‐containing dipeptides inhibited growth of human pathogenic yeasts of the Candida genus in the RPMI‐1640 medium, with minimal inhibitory concentration values in the 32 to 64 μg mL−1 range. This activity was not affected by multidrug...
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Modeling of generator performance of BLDC machine using mathematica software
PublicationW artykule porównano trzy modele maszyny bezszczotkowej prądu stałego z magnesami trwałymi(BLDC) w przypadku pracy prądnicowej. Najprostszy model qd0 sprowadzono do dwóch osi prostopadłychzwiązanych z wirnikiem [3]. Zakłada on sinusoidalny rozkład pola w szczelinie. Model opisany wosiach naturalnych wyprowadzono w oparciu o formalizm Lagrnage'a [4] i moŜe uwzględniać dowolnyrozkład pola wzbudzonego przez magnesy trwałe. Model pośredni...
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Efekty wsparcia programu Gambit Pomorski przez bank światowy.
PublicationRuch drogowy i nieodpowiednio przystosowanie do niego ulice są realnym zagrożeniem dla najmłodszych. Problem bezpiecznej drogi dom-szkoła-dom najczęściej dotyczy dzieci w wieku od 5 do 15 lat. Miejsca wypadków z młodszymi dziećmi w wieku przedszkolnym najczęściej lokalizowane są w pobliżu miejsca zamieszkania. Analiza otoczenia szkół wybranych do eksperymentów w ramach programu GAMBIT wskazuje, że występują liczne mankamenty w...
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A Framework for Analyzing Trust in IT Systems.
PublicationProblem uzasadnienia zaufania do systemów realizowanych w technologiach informacyjnych nabiera coraz większego znaczenia wraz z poszerzaniem zakresu zastosowań takich systemów. W artykule wprowadzono koncepcje 'dowodu zaufania', który stanowi strukturę zawierająca cały materiał dowodowy wraz ze stowarzyszona z nim argumentacja uzasadniająca, ze system jest wystarczająco wiarygodny (w sensie bezpieczeństwa, zabezpieczenia, prywatności...
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Kwas stearidonowy C18:4 (n-3) - źródła roślinne i potencjalne znaczenie w żywieniu człowieka
PublicationPrzedmiotem publikacji jest omówienie znaczenia wielonienasyconych kwasów tłuszczowych (WNKT) w żywieniu człowieka, roli kwasu stearidonowego C18:4 n-3 (SDA) w łańcuchu metabolicznym i przedstawienie źródeł olejów roślinnych zawierających SDA. Na celowość stosowania roślinnych źródeł SDA w żywieniu człowieka wskazuje ogólny deficyt długołańcuchowych WNKT n-3 w typowej diecie europejskiej, związany głównie z małą popularnością produktów...
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Analysis of the reliability of any-hop star network
PublicationZałożono, że sieć ma wielostopniową strukturę gwiaździstą. Jako oceny niezawodności tych sieci przyjęto: 1) średnią liczbę sprawnych par węzłów, które mogą komunikować się wzajemnie; 2) średnią liczbę sprawnych par węzłów, które mogą komunikować się poprzez węzeł centralny; 3) średnią liczbę sprawnych par węzłów, które mogą komunikować się z węzłem centralnym; 4) prawdopodobieństwo zdarzenia, że sprawne węzły mogą komunikować...
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Dynamic simulation as a tool for evaluation of the nitrogen removal capabilities at the "Gdańsk-Wschód" WWTP
PublicationCelem badań było przedstawienie możliwości zastosowania złożonego modelu biokinetycznych ASM2d do symulacji procesu usuwania azotu w oczyszczalni ścieków ''Wschód'' w Gdańsku. Szybkość procesów nitryfikacji i denitryfikacji została wyznaczona w warunkach laboratoryjnych za pomocą tzw. testów zlewkowych. Wyniki tych badań zostały wykorzystane do kalibracji modelu, w trakcie której zmieniano wartości tylko 5 parametrów kinetycznych....
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Rotating rod and ball
PublicationWe consider a mechanical system consisting of an infinite rod (a straight line) and a ball (a massless point) on the plane. The rod rotates uniformly around one of its points. The ball is reflected elastically when colliding with the rod and moves freely between consecutive hits. A sliding motion along the rod is also allowed. We prove the existence and uniqueness of the motion with a given position and velocity at a certain time...
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Badania nieniszczące jakości spoin szyn poddźwigowych na nabrzeżu przeładunkowym T1 w DCT w Porcie Północnym
PublicationCelem podstawowym niniejszego opracowania było sprawdzenie za pomocą NDT jakości spoin wykonanych w ramach prac naprawczych w DCT w roku 2017 (styki szyn poddźwigowych typu A120 na nabrzeżu T1 w DCT Port Północny Gdańsk). W ramach opracowania: 1) Ustalono zakres badań - na podstawie potrzeb Kierownictwa Infrastrukury DCT; b) Analizowano wyniki badań nieniszczących wykonanych w sierpniu 2017r.;...
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A Multifunctional Microwave Filter/Sensor Component Using a Split Ring Resonator Loaded Transmission Line
PublicationThis research is focused on the design and realiza2 tion of a microwave component with multifunctional filter/sensor 3 operation using a resonator-loaded transmission line (TL). It is 4 shown that while the structure acts as a bandstop filter, the 5 phase of the reflection coefficient from the loading resonator(s) 6 on a movable layer can be used for displacement sensing, thus 7 allowing for combining filtering with sensing in...
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Selected manufacturing difficulties encountered during setup of machining on cnc multi-axis linear automatic lathe and on cnc multi-spindle turning centers
PublicationThe article presents the observed manufacturing technology implementation difficulties in workshop practice, resulting from the construction and principles of operation on the DMG’s SPRINT 32/5 CNC linear automatic lathe and on the Mazak’s HQR 150 MSY and QTN 200 MS CNC turn - mill centers, and discusses possible rules for solving the production problems encountered. The article also discusses the principles of dividing the machining...
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Inverse determination of sliding surface temperature based on measurements by thermocouples with account of their thermal inertia
PublicationThis study developed an inverse heat conduction algorithm to determine temperature at a sliding surface taking account of thermocouple thermal inertia. The direct heat conduction problem was solved analytically based on the Laplace integral transform approach. The inverse algorithm was applied to the problem of friction of a brake material against a steel. The experiments were conducted on a pin-on-disc tribometer for three short-time...
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CPLFD-GDPT5: High-resolution gridded daily precipitation and temperature data set for two largest Polish river basins
PublicationThe CHASE-PL (Climate change impact assessment for selected sectors in Poland) Forcing Data–Gridded Daily Precipitation & Temperature Dataset–5 km (CPLFD-GDPT5) consists of 1951–2013 daily minimum and maximum air temperatures and precipitation totals interpolated onto a 5 km grid based on daily meteorological observations from the Institute of Meteorology and Water Management (IMGW-PIB; Polish stations), Deutscher Wetterdienst...
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Influence of bush wear in water lubricated marine stern tube bearings with shaft misalignment
PublicationWater lubricated propeller shaft bearings are frequently employed on modern ships due to their advantages such as durability, simplicity and low price. Specific working conditions on ships cause shaft misalignment which often results in rapid wearing of bush and shaft. Shaft misalignment could be an effect of manufacturing or assembly faults but sometimes it appears due to hull or shaft deformation. The wearing process has influence...
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Structural studies of a cold-adapted dimeric Beta-D-galactosidase from Paracoccus sp. 32d
PublicationThe crystal structure of a novel dimeric [beta]-D-galactosidase from Paracoccus sp. 32d (Par[beta]DG) was solved in space group P212121 at a resolution of 2.4 Å by molecular replacement with multiple models using the BALBES software. This enzyme belongs to glycoside hydrolase family 2 (GH2), similar to the tetrameric and hexameric [beta]-D-galactosidases from Escherichia coli and Arthrobacter sp. C2-2, respectively. It is the second...
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Metallurgical characterization and high-temperature tensile failure of Inconel 617 alloy welded by GTAW and SMAW—a comparative study
PublicationTwo types of the weld joint of Inconel 617 alloy were produced using gas tungsten arc welding (GTAW) and shielded metal arc welding (SMAW) processes with ERNiCrCoMo-1 filler metal and ENiCrCoMo-1 electrode, respectively. The weld metal showed the segregation of the principle alloying elements like Mo and Cr along the inter-dendritic spaces, triggering the formation of secondary phases. The microstructure characterization of the...
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Activated Tungsten Inert Gas Weld Characteristics of P91 Joint for Advanced Ultra Supercritical Power Plant Applications
PublicationActivated Tungsten Inert Gas (A-TIG) welding, a variant of tungsten inert gas (TIG) welding, was used for welding P91. In Generation IV power plants, P91 welds are prone to premature failure due to the presence and formation of brittle phases and creep at high temperatures. When performing A-TIG welding, the flux composition plays a role in the reversal of the Marangoni flow in the weld pool, which ultimately determines the level...
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Diamond Nanofilm Normalizes Proliferation and Metabolism in Liver Cancer Cells
PublicationPurpose: Surgical resection of hepatocellular carcinoma can be associated with recurrence resulting from the degeneration of residual volume of the liver. The objective was to assess the possibility of using a biocompatible nanofilm, made of a colloid of diamond nanoparticles (nfND), to fill the side after tumour resection and optimize its contact with proliferating liver cells, minimizing their cancerous transformation. Methods:...
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G2DC-PL+: a gridded 2 km daily climate dataset for the union of the Polish territory and the Vistula and Odra basins
PublicationG2DC-PL+, a gridded 2 km daily climate dataset for the union of the Polish territory and the Vistula and Odra basins, is an update and extension of the CHASE-PL Forcing Data – Gridded Daily Precipitation and Temperature Dataset – 5 km (CPLFD-GDPT5). The latter was the first publicly available, high-resolution climate forcing dataset in Poland, used for a range of purposes including hydrological modelling and bias correction of...
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Role of Human UDP-Glucuronosyltransferases in the Biotransformation of the Triazoloacridinone and Imidazoacridinone Antitumor Agents C-1305 and C-1311 : Highly Selective Substrates for UGT1A10
Publication5-Diethylaminoethylamino-8-hydroxyimidazoacridinone, C-1311 (NSC-645809), is an antitumor agent shown to be effective against breast cancer in phase II clinical trials. A similar compound, 5-dimethylaminopropylamino-8-hydroxytriazoloacridinone, C-1305, shows high activity against experimental tumors and is expected to have even more beneficial pharmacological properties than C-1311. Previously published studies showed that these...
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Electrical conductivity of NbN-SiO2 films obtained by ammonolysis of Nb2O5-SiO2 sol-gel derived coatings
PublicationW pracy przedstawiono badania przewodnictwa elektrycznego (w zakresie 5-280K) warstw NbN-SiO2 o grubości 450 nm. Warstwy uzyskano poprzez azotowanie otrzymanych metodą zol-żel warstw Nb2O5-SiO2, o różnym stosunku molowym Nb2O5/SiO2. Azotowanie takich warstw w temperaturze 1200C prowadzi do otrzymania metalicznych granul NbN w amorficznej matrycy SiO2. Struktura warstw była badana mikroskopem sił atomowych (AFM) oraz metodą dyfrakcji...
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Tuning matrix-vector multiplication on GPU
PublicationA matrix times vector multiplication (matvec) is a cornerstone operation in iterative methods of solving large sparse systems of equations such as the conjugate gradients method (cg), the minimal residual method (minres), the generalized residual method (gmres) and exerts an influence on overall performance of those methods. An implementation of matvec is particularly demanding when one executes computations on a GPU (Graphics...
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Pervaporation of volatile organohalogen compounds throughpolydimethylsiloxane membrane
PublicationThe objective of this work was to apply dense polymeric membranes for pervaporation of tetrachloroethene from aqueous solution. Three membranes were evaluated: polydimethylsiloxane (PDMS-PV1 and PDMSPV2) membranes, and a PDMS with ZSM-5 zeolite filled (PERVAP-1070) membrane. The effect of feed composition on flux and selectivity was also investigated. Tested membranes showed good properties in the separation of tetrachloroethylene,...
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A study of concentration depolarization and quenching of photoluminescence of solutions
PublicationThe concentration-dependence of emission anisotropy r/r0 and quantum yield eta/eta0 of the photoluminescence of glycerol-water solutions of rhodamine B in two systems of viscosities 7.4 P and 0.72 P is investigated. The experimental data are compared with the new theory of concentraticn depolarization (J. Lumin., 5, 413 (1972)) and concentration quenching of photoluminescence (Acta Phys. Hungar., 30, 145 (1972)), which takes...
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Identyfikacja terenu za pomocą autonomicznego robota
PublicationW pracy rozważane jest zagadnienie identyfikacji nieznanego terenuprzy pomocy autonomicznego robota o ograniczonym zasięguwidzialności. Przyjęty model matematyczny zakłada, że teren mapostać ograniczonej dwuwymiarowej mapy podzielonej na identycznekwadratowe obszary (pola) przylegające do siebie bokami. Zadaniemautonomicznego robota, którego zasięg widzialności ogranicza siedo pól przylegających do miejsca, w którym się znajduje,...
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Ekspertyza dotycząca zdiagnozowania przyczyn przelewania się wody i powstania rozlewisk w systemie retencji w postaci ogrodów deszczowych na terenie osiedla ZDROVO, ul. Niepołomicka w Gdańsku
PublicationCelem ekspertyzy jest przedstawienie przyczyn przelewania się wody i powstawania rozlewisk w systemie retencji w postaci ogrodów deszczowych na terenie osiedla ZDROVO przy ul. Niepołomickiej w Gdańsku. Opracowanie zawiera analizę warunków gruntowo-wodnych, analizę przeprowadzonych...
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Parameters’ Identification of Perzyna and Chaboche Viscoplastic Models for Aluminum Alloy at Temperature of 120◦C
PublicationThe main purpose of this paper is the parameters identification of the Perzyna and the Chaboche models for the aluminum alloy at elevated temperature. The additional purpose is comparison of the results for these viscoplastic models. The results have been verified by the numerical simulation of the laboratory tests. The material parameters have been calculated on the basis of the uniaxial tension test. The determination of the...
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Właściwości mechaniczne i morfologia kompozytów biopoliuretanowych wzmocnionych modyfikowanymi włóknami sizalowymi
PublicationOmówiono wyniki badań właściwości mechanicznych i morfologii kompozytów biopoliuretanowych (bio-PUR) zawierających 5-15% mas. krótkich włókien sizalu. Materiały te wytworzono z systemu poliuretanowego, w którym zdyspergowano włókno poddane wcześniej merceryzacji lub silanizacji. Charakterystykę wytrzymałościową w warunkach statycznych uzyskano z krzywych naprężenie-odkształcenie, a morfologię kompozytów oceniono na podstawie zdjęć...
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Evaluation of adhesive forces and the specific surface energy of zirconia stabilized by yttria with alumina additions ceramic by AFM method
PublicationThe adhesive forces and the specific surface energy of ceramic material surfaces are very important for further tribological and biomedical applications of ceramics. Partially stabilized zirconia (zirconium oxide) is popular for manufacturing various medical products. ZrO2 stabilized by Y2O3 with additions of 5 wt% alumina was produced by slip casting method with a subsequent sintering. Structure and chemical composition of ceramic...
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Determination of Biogenic Amines in Wine Using Micellar Electrokinetic Chromatography
PublicationProduction on a large-scale of fermented alcoholic drinks made from different kinds of fruits is carried out in homes. Although wine laws regulating home production exist, they do not include upper concentration limits of biogenic amines. Therefore, a quick and inexpensive way to determine BAs in wine is crucial. A new analytical method based on micellar electrokinetic chromatography has been developed for the separation of the...
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Structural factors affecting affinity of cytotoxic oxathiole-fused chalcones toward tubulin
PublicationSynthesis, in vitro cytotoxic activity, and interaction with tubulin of (E)-1-(6-alkoxybenzo[d][1,3]oxathiol- 5-yl)-3-phenylprop-2-en-1-one derivatives (2) are described. Some of the compounds demonstrated cytotoxic activity at submicromolar concentrations, and the activity could be related to interaction with tubulin at the colchicine binding site. Interaction of selected derivatives with tubulinwas evaluated using molecular modeling,...
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Krajowe strategie bezpieczeństwa ruchu drogowego realizujące założenia Dekady ONZ 2011-2020
PublicationW artykule opisano założenia, jakie dla państw członkowskich opracowała Organizacja Narodów Zjednoczonych w zakresie bezpieczeństwa ruchu drogowego na lata 2011-2020, w tzw. Dekadzie BRD.W dokumencie ONZ pt. "Plan Globalny" wskazano na 5 filarów programów bezpieczeństwa ruchu, dotyczących: zarządzania brd, uczestnika ruchu, pojazdu, infrastruktury oraz ratownictwa, w oparciu o które kraje powinny konstruować swoje narodowe rezolucje....
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Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublicationThe molecular R-matrix with pseudo-states (MRMPS) method is employed to study positron collisions with H2. The calculations employ pseudo-continuum orbital sets containing up to h (l = 5) functions. Use of these high l functions is found to give converged eigenphase sums. Below the positronium formation threshold, the calculated cross sections agree with other high-accuracy theories and generally with the measurements. Calculation...
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An Empirical System Loss Model for Body Area Networks in a Passenger Ferry Environment
PublicationThis paper presents a general empirical system loss model for estimating propagation loss in Body Area Networks in off-body communications at 2.45 GHz in a passenger ferry environment. The model is based on measurements, which were carried out in dynamic scenarios in the discotheque passenger ferry environment. The model consists of three components: mean system loss, attenuation resulting from the variable antenna position on...
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Oznaczenie ilości wodoru dyfundującego w stopiwie drutów proszkowych Kobelco DW-A70L
PublicationNa zlecenie firmy VELTECH Konrad Matolicz wykonano pomiary ilości wodoru dyfundującego w stopiwie dwóch wytopów drutu proszkowego gatunku Kobelco DW-A70L. Ze względu na klasę badanego drutu (H5) pomiary zrealizowano metodą rtęciową, która jest zalecana przez właściwą normę regulującą badania nawodorowania stopiwa spoiw do spawania. Wyniki pomiarów ilości wodoru dyfundującego w stopiwie drutów proszkowych gatunku Kobelco DW-A70L...
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An Empirical System Loss Model for Body Area Networks in a Passenger Ferry Environment
PublicationThis paper presents a general empirical system loss model for estimating propagation loss in Body Area Networks in off-body communications at 2.45 GHz in a passenger ferry environment. The model is based on measurements, which were carried out in dynamic scenarios in the discotheque passenger ferry environment. The model consists of three components: mean system loss, attenuation resulting from the variable antenna position on...
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Photocatalytic Decomposition of Air Pollutants using Electrodeposited Photocatalysts on Stainless Steel
PublicationThe aim of research was to develop an immobilization method for photocatalysts, which is an alternative to the sol-gel or dip coating methods and can be simply scaled up for technical applications. The investigated photocatalyst was TiO2, which was electrochemically deposited onto a cathode made of stainless steel. This deposited film was photocatalytically active. In order to enhance the photoactivity of the TiO2 film, commercially...
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AMCA to TAMRA long range resonance energy transfer on a flexible peptide
PublicationFörster resonance energy transfer between 7-amino-4-methyl-3-coumarinylacetic acid, (AMCA, donor) and 5- carboxytetramethylrhodamine, (TAMRA, acceptor) bound to Lys(AMCA)-Gly-Pro-Arg-Ser-Leu-Ser-Gly-Lys (TAMRA)-NH2 peptide is demonstrated by various spectroscopic techniques in glycerol at room temperature. In particular, nonexponential character of fluorescence intensity decay evidences the distance distribution between the donor...
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The Use of Gravimetric Measurements to Determine the Orthometric Height of the Benchmark in the Port of Gdynia
PublicationThis paper contains a description of the technology used to make gravimetric measurements of the height of a reference point located in the Port of Gdynia, Poland. Measurements were made using a CG-5 gravimeter manufactured by LaCoste & Romberg Scintrex Inc., and determinations of position used a Leica Viva GS15 receiver integrated with a network of HxGN SmartNet GNSS reference stations. The measuring methodology required gravimeter...
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Superconductivity in the superhard boride WB4.2
PublicationWe show that the superhard boride WB4.2 is a superconductor with a Tc of 2.05(5) K. Temperature-dependent magnetic susceptibility, electrical resistivity, and specific heat measurements were used to characterize the superconducting transition. The Sommerfeld constant γ for WB4.2 is 2.07(3) mJ mol−1 K−2 and the ΔC/γTc=1.56, which is somewhat higher than what is expected for weakly coupled Bardeen–Cooper–Schrieffer type superconductors....
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Numerical investigation of the core eccentricity effect on wave propagation in embedded waveguide
PublicationThe paper presents results of theoretical and numerical investigation of guided wave propagation in two-layer bars with geometric imperfections in the form of eccentric location of steel core. Steel rod of diameter equal to 1 cm embedded in composite mortar-type cover with external diameter equal to 5 cm has been taken into consideration. Several different rods with variable size of eccentricity are analysed. Results for rods with...
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Development of an Analytical Protocol for Determination of Cyanide in Human Biological Samples Based on Application of Ion Chromatography with Pulsed Amperometric Detection
PublicationA simple and accurate ion chromatography (IC) method with pulsed amperometric detection (PAD) was proposed for the determination of cyanide ion in urine, sweat, and saliva samples. The sample pretreatment relies on alkaline digestion and application of Dionex OnGuard II H cartridge. Under the optimized conditions, the method showed good linearity in the range of 1–100 μg/L for urine, 5–100 μg/L for saliva, and 3–100 μg/L for sweat...
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Detection of some volatile degradation products released during photoexposition of ranitidine in a solid state
PublicationRanitidine (RAN) is on top of the list of prescribed drugs, due to its popularity as a selective H2-receptor antagonist, which efficiently decreases the amount of acid produced in the stomach. RAN is not stable both in a solid state and in a solution, which creates manufacturing problems, requires appropriate storage conditions, and results in a short drug shelf-life. The aim of this work was to study the emission of volatile...
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Entropy of water calculated from harmonic approximation: estimation of the accuracy of method
PublicationSome molecular dynamics simulations were performed for liquid TIP4P and SPC water at a constant density (1.00 g/cm(3)) and within the temperature range of 5-90 degrees C. By using harmonic approximation, both the entropy of water S-H and the specific heat c(v) were calculated, and the results were compared to literature data. It was found that harmonic approximation overestimates absolute entropy of TIP4P water by 5.6 J/mol K (similar...