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Search results for: chemia obliczeniowa
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublicationPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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Aktualizacja hydraulicznych parametrów sieci deszczowych
PublicationPrzy projektowaniu kanalizacji deszczowej stosuje się bardzo uproszczone metody obliczeniowe. Pomija się w nich wiele istotnych czynników, co praktycznie uniemożliwia uwzględnianie zmian zachodzących na terenie zlewni w czasie eksploatacji sieci. W pracy zaproponowano dokładniejszą metodę obliczeniową. Jej przydatność zilustrowano danymi z okresu katastrofalnej powodzi w Gdańsku w roku 2001.
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A computer system for the complete design of ship propellers
PublicationPraca zawiera opis metody obliczeniowej pozwalającej na zaprojektowanie okrętowej śruby napędowej dla również obliczeniowo wyznaczonego niejednorodnego pola prędkości za kadłubem statku o znanej geometrii i parametrach ruchu. Metoda pozwala na właściwe ujęcie efektu skali i konsekwencji obecności płetwy sterowej za projektowaną śrubą.
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Spray pyrolysis of doped-ceria barrier layers for solid oxide fuel cells
PublicationGadolinium doped ceria (Ce0.8Gd0.2O2 − x-CGO) layer fabricated by spray pyrolysis is investigated as the diffusion barrier for solid oxide fuel cell. It is deposited between the La0.6Sr0.4FeO3 − δ cathode and the yttria stabilized zirconia electrolyte to mitigate harmful interdiffusion of elements. The parameters of the fabrication process are linked to the measured area specific resistances of the symmetrical cells and the efficiency...
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Corrosion Study of Ceria Protective Layer Deposited by Spray Pyrolysis on Steel Interconnects
PublicationSingle fuel cells and electrolysis cells are assembled into stacks using interconnects in order to increase power and gas production capacity. The most common choice for the interconnect material is stainless steel. It has good electrical and mechanical properties and is also cost effective. One of the problems when using steel is the formation of a thermally grown oxide scale during use which has a lower electrical conductivity...
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A chemo-mechano-thermodynamical contact theory for adhesion, friction, and (de)bonding reactions
PublicationThis work presents a self-contained continuum formulation for coupled chemical, mechanical, and thermal contact interactions. The formulation is very general and, hence, admits arbitrary geometry, deformation, and material behavior. All model equations are derived rigorously from the balance laws of mass, momentum, energy, and entropy in the framework of irreversible thermodynamics, thus exposing all the coupling present in the...
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Nanocomposite nickel ceria cermet with low nickel content for anode-supported SOFCs
PublicationW pracy przedstawiono badania nanokompozytowego cermetu z zawartościa niklu 7.5, 11, 14% niklu w cermecie. Cermet przygotowno z wykorzystanim technologii net shape.
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Chemical composition of shells from red (Strongylocentrotus franciscanum) and green (Strongylocentrotus droeba-chiensis) sea urchin
PublicationThe shells from red and green sea urchins accounted for 47.9 and 40.7% of their body weights, respectively. The red and green sea urchin shells contained 91.08 and 90.77% minerals and 4.06 and 4.99% proteins, respectively. The shells did not contain any chitin. Sea urchin shells had a relatively large amount of naphthoquinone pigments, 121 mg per 100 g in red and 163 mg per 100 g in green species. The small quantities of glucosamine...
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Application of dispersive liquid - liquid microextraction for determination of pesticides from various chemical groups in water samples
PublicationPesticides are a global risk because they move with the wind, rain and sea currents from other regions, which makes getting to places which were never used before. Their presence was detected in all types of water circulating in the ecosystem, which is an easy source of exposure to life and health of all living organisms. Currently, it is considered one of the most dangerous and toxic pollutants, which fate and function is still...
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Optimization of Chemical Functionalities of Indole-2-carboxamides To Improve Allosteric Parameters for the Cannabinoid Receptor 1 (CB1)
Publication5-Chloro-3-ethyl-N-(4-(piperidin-1-yl)phenethyl)-1H-indole-2-carboxamide (1; ORG27569) is a prototypical allosteric modulator for the cannabinoid type 1 receptor (CB1). Here, we reveal key structural requirements of indole-2-carboxamides for allosteric modulation of CB1: a critical chain length at the C3-position, an electron withdrawing group at the C5-position, the length of the linker between the amide bond and the phenyl ring...
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Use of Innovative and Advanced Computer Simulations of Chemical Speciation of Heavy Metals in Soils and Other Environmental Samples
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Determination of Chemical Oxygen Demand (COD) at Boron-doped Diamond (BDD) Sensor by Means of Amperometric Technique
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Specific Chemical and Genetic Markers Revealed a Thousands-Year Presence of Toxic Nodularia spumigena in the Baltic Sea
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Removal of indicator bacteria from treated wastewater using physical and chemical methods. Pilot plant study.
PublicationEven after highly efficient biological processes the effluents from wastewater treatment plants may contain significant number of fecal bacteria, from 104 to 106 CFU/100 mL. Since no standards are set on the bacteriological quality of treated wastewater in Poland the elimination of bacterial contaminants is not a priority in wastewater treatment policy. Thus microbiological hazards become particularly significant in the situation...
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Determination of chemical oxygen demand (cod) at boron-doped diamond (bdd) sensor by means of amperometric technique
PublicationA boron-doped diamond (BDD) sensor was proposed for effective detection of chemical oxygen demand (COD) by means of amperometric technique. Thin boron doped diamond active sensor layer was deposited on Si wafer and glassy carbon substrate by Microwave Plasma Enhanced Chemical Vapor Deposition (MW PE CVD). The structure of BDD was confirmed by Raman spectra analysis. Broad Raman bands centered at 482 cm-1 and 1219 cm-1 are typical...
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Chemical-vapor generation of transition metals through the reaction with tetrahydroborate in recent achievements in analytical atomic spectrometry
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Changes of the concentrations of dissolved chemical compounds migrating into ground water through biogeochemical barriers in an agricultural landscape
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Chemical Profile and Antioxidant Activity of the Kombucha Beverage Derived from White, Green, Black and Red Tea
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Evaluation of Fluoride and Selected Chemical Parameters in Kombucha Derived from White, Green, Black and Red Tea
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The Effects of Ischemia During Rest Intervals on Bar Velocity in the Bench Press Exercise With Different External Loads
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Mollecular mechanism and chemicl kinetic description of nitrobenzene liquid membrane oscillator containing benzyldimethyltetradecylammonium chloride surfactant
PublicationBadano oscylacje róznicy potencjału między fazami wodnymi oscylatora z nitrobenzenową membraną ciekłą zawierającego chlorek benzylodimetylotetradecyloamoniowy. Opisano chemię fizyczną tego oscylatora oraz omówiono rolę efektów hydrodynamicznych w powstawaniu oscylacji. Zaproponowano nowy mechanizm oparty na transferze masy par jonowych. Oscylacje są generowane na granicy faza akceptowa/ membrana ciekła i są spowodowane autokatalityczną...
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Chemical treatment of crystalline silicon solar cells as a method of recovering pure silicon from photovoltaic modules
PublicationProducenci modułów PV stosują ogniwa krzemowe, wyprodukowane w różnej technologii, w efekcie czego różnią się one między sobą. Różnorodność dotyczy zarówno modułów PV, wykonanych z ogniw polikrystalicznych jak i monokrystalicznych. Różnice widoczne są zwłaszcza dla kontaktów elektrycznych. Producenci ogniw wykonują metalizację z zastosowaniem past Al, Ag lub przy jednoczesnym użyciu Al/Ag. Proces recyklingu krzemowych ogniw PV...
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Molecular and chemical monitoring of growth and Ochratoxin A biosynthesis of P. verrucosum in wheat stored at different moisture conditions
PublicationDoświadczenie polegało na obserwacji wzrostu P. verrucosum na ziarnach pszenicy, składowanej w różnych warunkach (wilgotność, temperatura) oraz zdolności do produkcji Ochratoksyny A (OTA) przez tę pleśń. Wzrost mierzony był w jednostkach tworzących kolonie (cfu colony forming units). Biosynteza OTA kontrolowana była przy pomocy HPLC, a ekspresja genu otapksPV syntetazy OTA mierzona w czasie przy pomocy odwrotnej transkryptazy...
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Genetic inactivation and chemical inhibition of PARP-1 lead to increased cytotoxicity to antitumor triazoloacridone C-1305
PublicationOkreśliliśmy aktywność cytotoksyczną związku C-1305 wobec komórek z obniżoną aktywnością PARP-1 w wyniku działania inhibitora tego enzymu związku NU1025. Dane wskazują, że w zależności od rodzaju inhibitora topoizomerazy II obniżenie aktywności PARP-1 przez związek NU1025 prowadzi do zwiększenia bądź obniżenia cytotoksyczności tych leków. Działanie NU1025 prowadzi również do re-aktywacji szlaku p53 w komórkach HeLa, czego jak dotąd...
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Synthesis, chemical structure and properties of cross-linked poly(esterourethanes) based on unsaturated oligo(alkyleneester)diols
PublicationW pracy przedstawiono wyniki badań struktury chemicznej i właściwości nienasyconych oligo(alkilenoestro)dioli oraz syntetyzowanych z ich udziałem poli(estrouretanów). Strukturę oligomeroli oraz poliuretanów ustalono w oparciu o wyniki badań FTIR, NMR, analizę elementarną. Właściwości poli(estrouretanów) określono przez pomiary stabilności termicznej, analizę termomechaniczną oraz obliczenia ciężaru cząsteczkowego łańcuchów polimerowych...
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Chemical diffusion and surface exchange in selected Ln–Ba–Sr–Co–Fe perovskite-type oxides
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Effect of the Concentration of Hop Cone Extract on the Antibacterial, Physico-Chemical and Functional Properties of Adhesive Toilet Cleaners
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Dendrimeric Sulfanyl Porphyrazines: Synthesis, Physico-Chemical Characterization, and Biological Activity for Potential Applications in Photodynamic Therapy
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Sulfonated poly(benzoyl paraphenylene) as a membrane for PEMFC: Ex situ and in situ experiments of thermal and chemical stability
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Polylactide-Based Films with the Addition of Poly(ethylene glycol) and Extract of Propolis—Physico-Chemical and Storage Properties
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Comparison of Chemical Composition and Colour Parameters of Different Mentha Genus Plants Grown under Organic Conditions
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CHANGES IN SELECTED CHEMICAL AND MICROBIOLOGICAL INDICATORS DURING WARM SMOKING PROCESS OF THAWED WHITEFISH (COREGONIS CLUPEAFORMIS)
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Noble metal-modified octahedral anatase titania particles with enhanced activity for decomposition of chemical and microbiological pollutants
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Chemical composition of Polish propolis and its antiproliferative effect in combination with Bacopa monnieri on glioblastoma cell lines
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Influence of the addition of citric acid on the physico-chemical properties of poly(sorbitol sebacate-co- butylene sebacate)
PublicationThe article presents the results of the physicochemical properties of poly(sorbitol sebacate- co-butylene sebacate) (PSBS) obtained with 0.25; 0.5; 0.75; 1 mol of citric acid (KC). It was shown that PSBS obtained with 0.25 and 0.5 mol KC is characterized by the most optimal mechanical and thermal properties. As a result of the study, it was found that the use of sorbitol and citric acid allows obtaining ester materials with...
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Effect of nanosilver (nAg) on disinfection, growth, and chemical composition of young barley leaves under in vitro conditions
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Rootstock effect on physico-chemical properties and content of bioactive compounds of four cultivars Cornelian cherry fruits
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CANE PRUNING INTENSITY OF VINE AS A SUBSTANTIAL FACTOR INFLUENCING PHYSICO-CHEMICAL ATTRIBUTES OF BERRIES CULTIVAR ‘REGENT’
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The use of gas chromatography combined with chemical and sensory analysis to evaluate nuisance odours in the air and water environment
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Amperometric sensing of chemical oxygen demand at glassy carbon and silicon electrodes modified with boron-doped diamond
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Synthesis, Chemical Characterization and Multiscale Biological Evaluation of a dimericcRGD Peptide for Targeted Imaging of αVβ3 Integrin Activity
PublicationCyclic peptides containing the Arg-Gly-Asp (RGD) sequence have been shown to specifically bind the angiogenesis biomarker α V β3 integrin. We report the synthesis, chemical characterization, and biological evaluation of two novel dimeric cyclic RGD-based molecular probes for the targeted imaging of α V β3 activity (a radiolabeled version, 64Cu-NOTA-PEG4-cRGD2, for PET imaging, and a fluorescent version, FITC-PEG4-cRGD2, for in...
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The changes of crosslink density of polyurethanes synthesised with using recycled component. Chemical structure and mechanical properties investigations.
PublicationThis paper aims at the utilisation of glycerolysate (Gly) obtained in polyurethane recycling process by means of crude glycerine, which has in its structure hydroxyl end groups that allow for further processing. Polyurethanes (PUs) were synthesised using prepolymer method with the mixture of neat polyol and glycerolysate, in different ratios, with 4,4-diphenylmethane diisocyanate (MDI). The prepolymer was subsequently extended...
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Electroactive polymer/graphene oxide nanostructured composites; evidence for direct chemical interactions between PEDOT and GOx
PublicationThis work concerns electrochemical synthesis of nanocomposites consisting of conducting polymer and reduced graphene oxide (rGOx) as electrode materials for supercapacitors. The electrosynthesis was performed in an aqueous solution of the 3,4-ethylenedioxytiophene (EDOT) monomer and graphene oxide (GOx) without supporting electrolyte. The amount of GOx was optimized to obtain the best electrochemical performance of the nanocomposite...
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Currently Commercially Available Chemical Sensors Employed for Detection of Volatile Organic Compounds in Outdoor and Indoor Air
PublicationThe paper presents principle of operation and design of the most popular chemical sensors for measurement of volatile organic compounds (VOCs) in outdoor and indoor air. It describes the sensors for evaluation of explosion risk including pellistors and IR-absorption sensors as well as the sensors for detection of toxic compounds such as electrochemical (amperometric), photoionization and semiconductor with solid electrolyte ones....
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Determination of Chemical Oxygen Demand (COD) at Boron-doped Diamond (BDD) Sensor by Means of Amperometric Technique
PublicationA boron-doped diamond (BDD) sensor was proposed for effective detection of chemical oxygen demand (COD) by means of amperometric technique. Thin boron doped diamond active sensor layer was deposited on Si wafer and glassy carbon substrate by Microwave Plasma Enhanced Chemical Vapor Deposition (MW PE CVD). The structure of BDD was confirmed by Raman spectra analysis. Broad Raman bands centered at 482 cm-1 and 1219 cm-1 are typical...
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Amperometric sensing of chemical oxygen demand at glassy carbon and silicon electrodes modified with boron-doped diamond
Publication.A boron-doped diamond (BDD) sensor is proposed for effective detection of chemical oxygen demand (COD) by means of amperometric technique. Boron-doped diamond thin films, acting as active sensors, were deposited on both silicon wafer and glassy carbon (GC) substrates by microwave plasma assisted chemical vapour deposition. SEM micrographs showed that BDD–Si displays triangle-faceted crystallites ca. 0.5–3 μm in size, while BDD–GC...
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Analysis of chemical composition and hardness of copper alloys = Badania składu chemicznego oraz twardości stopów miedzi
PublicationWykonano analizę składu chemicznego oraz badania twardości stopów miedzi zastosowanych na elementy łożyskowe. Sformułowano wnioski.
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Modeling and optimization of chemical-treated torrefaction of wheat straw to improve energy density by response surface methodology
PublicationToday, torrefaction is important technique for extending the potential of biomass for improvement of energy density. The independent variables investigated for torrefaction study were temperature, retention time, acid concentration, and particle size. The experiment was designed by central composite design (CCD) method using design expert (version 11). The three dependent variables were higher heating value (HHV), energy enhancement...
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Chemical hazard in glacial melt? The glacial system as a secondary source of POPs (in the Northern Hemisphere). A systematic review
PublicationToxicity of compounds belonging to persistent organic pollutants (POPs) iswidely known, and their re-emission from glaciers has been conclusively demonstrated. However, the harmful effects associated with such secondary emissions have yet to be thoroughly understood, especially in the spatial and temporal context, as the existing literature has a clear sampling biaswith the best recognition of sites in the European Alps. In this...
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Peptide conjugates of lactoferricin analogues and antimicrobials—Design, chemical synthesis, evaluation of antimicrobial activity and mammalian cytotoxicity
PublicationEight new peptide conjugates composed of modified bovine lactoferricin truncated analogues (LFcinB) and oneof the three antimicrobials — ciprofloxacin (CIP), levofloxacin (LVX), and fluconazole (FLC) — were synthesized. Four different linkers were applied to connect a peptide and an antimicrobial agent. The FLC-containing peptidic conjugates were synthesized using the “click chemistry” method. This novel approach is reported here...