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Wyniki wyszukiwania dla: epoxy resin, oligomers with functional groups
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Bacterial cellulose vs. bacterial cellulose nanocrystals as stabilizer agents for O/W pickering emulsions
PublikacjaThe growing interest in Pickering emulsions in functional food systems resulted in the need to find suitable stabilizers for them. The work considers the use of bacterial cellulose for this purpose, and its aim was to compare the properties of disintegrated bacterial cellulose, before and after freeze-drying, and its nanocrystals obtained using H2SO4 under variable of time and concentration conditions. The structure of nanocrystals...
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Origin of bitumen fractions in the Jurassic-early Cretaceous Vaca Muerta Formation in Argentina: insights from organic petrography and geochemical techniques
PublikacjaThis paper investigates chemical functional groups of the two extracted bitumen fractions in shales of the Jurassic to early Cretaceous Vaca Muerta Formation of the Neuquén Basin in Argentina, South America. The results indicate that Bitumen I is strongly aliphatic and appears to be genetically related to fluorescent amorphous organic matter. In contrast, Bitumen II consists of highly condensed, aromatic hydrocarbons, and has some...
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Microgrinding with single-disk lapping kinematics.
PublikacjaGrinding operations are carried out with a variety of tool-workpiece configurations. The selection of a grinding process for a particular application depends on part shape, part size, ease of fixture, requirements concerning the acceptable shape errors. It is evident that lapping is very effective in eliminating the waviness while surface grinding is not. Dual disk machines for the double face grinding with planetary kinematics...
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Direct determination of paraquat herbicide by square-wave voltammetry by two-step transfer mechanism at heterogeneous boron-doped carbon nanowall electrodes
PublikacjaBoron-doped carbon nanowalls (B:CNW) versus boron-doped diamond (BDD) materials were investigated for the effective electrochemical detection of highly toxic herbicide paraquat (PQ). Depending on the surface morphology and functional groups of BDD and B:CNWs, the electrochemical absorption and detection of the target analyte PQ revealed different detection mechanisms. The surface absorption mechanism was mainly observed for BDD,...
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Geochemical fractionation of organic matter in the Jurassic-Cretaceous Vaca Muerta shale, Argentina
PublikacjaSeveral studies have indicated the presence of more than one generation of bitumen that could be isolated from rocks through sequential extraction or after demineralization or both. Nabbefeld et al. (2010a) and Holman et al. (2012, 2014) termed bitumen obtained after solvent extraction from the undigested rock as “Bitumen I" and that obtained by extraction after demineralization of rock as “Bitumen II.” The occurrence of different...
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Using human behavior to develop knowledge-based virtual organisations
PublikacjaPropozycja modelu opartego na zachowaniach ludzkich dla potrzeb budowy wirtuanych organizacji opartych na wiedzy.Virtual organizations promote dynamic interaction between individuals, groups, and organizations, who share their capabilities and resources to pursue a common goal and maximize their benefits. Among these resources, knowledge is a critical one that requires special attention in order to support problem-solving activities...
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To what extent can hyperelastic models make sense the effect of clay surface treatment on the mechanical properties of elastomeric nanocomposites?
PublikacjaThe poor knowledge about nonlinear mechanical behavior of elastomer nanocomposites arises from the incomplete information on the interface. Application of hyperelastic models provides more insights into the nature and the situation of interaction between the elastomeric matrix and nanofillers. The current work seeks to address the effect of interphase strength on tensile properties of the elastomer nanocomposites under large deformations....
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A note on the Morse homology for a class of functionals in Banach spaces involving the 2p-area functional
PublikacjaIn this paper we show how to construct Morse homology for an explicit class of functionals involving the 2p-area functional. The natural domain of definition of such functionals is the Banach space W_0^{1,2p}(\Omega), where p > n/2 and \Omega \subet R^n is a bounded domain with sufficiently smooth boundary. As W_0^{1,2p}(\Omega) is not isomorphic to its dual space,critical points of such functionals cannot be non-degenerate...
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Kombucha from alternative raw materials – The review
PublikacjaNowadays, people's awareness about the role of diet in maintaining well-being and good health has increased. Consumers expect that the products not only provide them with essential nutrients but will also be a source of biologically active substances, which are beneficial to their health. One of the "healthy trends," which has appeared among the consumers worldwide is kombucha, a tea drink with high antioxidant potential, obtained...
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Novel Resveratrol-Based Substrates for Human Hepatic, Renal, and Intestinal UDP-Glucuronosyltransferases
PublikacjaTrans-Resveratrol (tRes) has been shown to have powerful antioxidant, anti-inflammatory, anti-carcinogenic, and anti-aging properties; however, its use as a therapeutic agent is limited by its rapid metabolism into its conjugated forms by UDP-Glucuronosyltransferases (UGTs). The aim of the current study was to test the hypothesis that the limited bioavailability of tRes can be improved by modifying its structure to create analogs...
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Molecular modeling and evaluation of novel dibenzopyrrole derivatives as telomerase inhibitors and potential drug for cancer therapy
PublikacjaDuring previous years, many studies on synthesis, as well as on anti-tumor, anti-inflammatory and anti-bacterial activities of the pyrazole derivatives have been described. Certain pyrazole derivatives exhibit important pharmacological activities and have proved to be useful template in drug research. Considering importance of pyrazole template, in current work the series of novel inhibitors were designed by replacing central...
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Anticarcinogenic and antioxidant activities of leaves and flowers hydroalcoholic extracts of Nerium oleander L.: PCA analysis and phytochemical content by FTIR spectroscopy
PublikacjaAims: The aim of this work is the evaluation the anticarcinogenic effect on HT29 cancer cells lines and antioxidant effect of three extracts from different morphological parts (leaves (LE), pink flowers (PFE) and white flowers (WFE)) of Nerium oleander lin. Methods: This research provides the anticarcinogenic activity of extracts from N. oleander white flowers. Principal Component Analysis (PCA) was applied to estimate the relationship...
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Natural carbon-based quantum dots and their applications in drug delivery: A review
PublikacjaNatural carbon based quantum dots (NCDs) are an emerging class of nanomaterials in the carbon family. NCDs have gained immense acclamation among researchers because of their abundance, eco-friendly nature, aqueous solubility, the diverse functionality and biocompatibility when compared to other conventional carbon quantum dots (CDs).The presence of different functional groups on the surface of NCDs such as thiol, carboxyl, hydroxyl,...
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Chemical surface etching methods for ground tire rubber as sustainable approach for environmentally-friendly composites development– a review
PublikacjaGround tire rubber (GTR) has been used as a sustainable low-cost modifier in various composites. However, due to the hydrophobic nature of GTR, it is in compatible with most matrices and results in deterioration in both mechanical and physical properties of composites. This necessitates pre-modification of the powdered rubber to improve the interfacial bonding at the rubber-matric interface. The most common GTR modification research...
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Recycling of Waste Rubber by Thermo-Mechanical Treatment in a Twin-Screw Extruder
PublikacjaRecycling of waste tires is a significant issue considering both environmental and economic aspects. One of the leading recycling routes is the shredding of tires resulting in the generation of ground tire rubber. This material can be easily introduced into various polymer matrices as a filler, reducing the use of conventionally applied petroleum-based materials. In such cases, it is essential to ensure sufficient interfacial compatibility,...
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Cast polyurethanes obtained from reactive recovered polyol intermediates via crude glycerine decomposition process
PublikacjaIn this work, the possibility of applying intermediates from polyurethane waste recycling in polyurethane synthesis was presented. Polyurethanes were synthesised in a two-step method using a mixture of petrochemical polyol and glycerolysate, used as a reactive component, 4,4-diphenylmethane diisocyanate (MDI) and 1,4-buthanediol (BD). Glycerolysates were produced during decomposition of polyurethane elastomer by crude glycerine...
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Unprecedented Adhesive Performance of Propylene-Based Hydroxyl Functionalized Terpolymers
PublikacjaThe synthesis of hydroxyl functionalized propylene-based terpolymers and their performance as hot melt adhesives were investigated. The products comprise uniformly distributed butyl and 4-hydroxyl-butyl branches along the polypropylene backbone. Despite the low hydroxyl-functionality level of ≤ 0.5 mol%, hydroxyl functionalized terpolymers show formidable adhesion to aluminum and steel providing an adhesive strength exceeding 16...
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Deep eutectic solvents based highly efficient extractive desulfurization of fuels – Eco-friendly approach
PublikacjaThe developed process is based on alternative, green and cheap solvents for efficient desulfurization of fuels. Several deep eutectic solvents (DESs) were successfully synthesized and studied as extraction solvents for desulfurization of model fuel containing thiophene (T), benzothiophene (BT) and dibenzothiophene (DBT). The most important extraction parameters (i.e. kind of DES, DES: fuel volume ratio, hydrogen bond acceptor:...
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Opracowanie dogodnej metody tworzenia wiązań S-C o hybrydyzacji atomu węgla sp oraz sp2
PublikacjaBadania przeprowadzone w Katedrze Chemii Organicznej Wydziału Chemicznego Politechniki Gdańskiej na przestrzeni ostatnich kilku lat, pokazały wszechstronność pochodnych kwasu neopentylidenofosforoditiowego. Dotychczasowe wyniki badań doprowadziły mnie do opracowania nowych strategii syntetycznych, umożliwiających otrzymywanie związków zawierających wiązanie C-S o hybrydyzacji atomu węgla sp oraz sp2. Analizując wyniki badań opracowałam...
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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
Publikacja5-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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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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Removal of Arsenic from Wastewater Using Hydrochar Prepared from Red Macroalgae: Investigating Its Adsorption Efficiency and Mechanism
PublikacjaArsenic (As) is a prominent carcinogen component produced via both geogenic and anthropogenic processes, posing serious risks to human health. This study aimed to investigate the potential of hydrochar prepared from red macroalgae for removing As from synthetic wastewater. The hydrochar was produced through 5 h hydrothermal carbonization (HTC) treatment at 200 °C, and then, chemically activated with ferric chloride hexahydrate...
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Advanced oxidation processes for the removal of mono and polycyclic aromatic hydrocarbons – A review
PublikacjaAromatic hydrocarbons (AHs) are toxic environmental contaminants presented in most of the environmental matrices. Advanced oxidation processes (AOPs) for the removal of AHs in the account of complete mineralization from various environmental matrices have been reviewed in this paper. An in-depth discussion on various AOPs for mono (BTEX) and polyaromatic hydrocarbons (PAHs) and their derivatives is presented. Most of the AOPs were...
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Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublikacjaThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
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Electrochemical synthesis of 2D copper coordination-polymers: Layer-stacking deviation induced by the solvent and its effect on the adsorptive properties
PublikacjaA 2D Cu-based Metal-Organic Framework (MOF), namely copper-terephthalate (Cu(1,4-BDC)), was successfully synthesized by electrochemical method for effective methylene blue (MB) sorption from aqueous solutions. The composition, morphology, and the presence of functional groups in the obtained material were verified by Fourier Transform Infrared spectroscopy (FTIR), Powder X-Ray Diffraction (PXRD), Thermal (TGA), and Elemental (EA)...
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Synthesis and Characterization of Poly(zwitterionic) Structures for Energy Conversion and Storage
PublikacjaZwitterions are unique class of molecules that possess two functional groups bearing electric charges, one positive and second negative. This setup results in peculiar properties such as high water retention and anti-fouling capability. Therefore, zwitterionic coatings and gels are commonly applied in e.g. biosensing and bioelectronic devices. Despite those applications, there are other perspectives for zwitterionic materials....
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β-cyclodextrin-containing polymer based on renewable cellulose resources for effective removal of ionic and non-ionic toxic organic pollutants from water
PublikacjaA novel, bio-derived cyclodextrin-based trifunctional adsorbent has been successfully synthesized for efficient, rapid and simultaneous removal of a broad-spectrum of toxic ionic (anionic and cationic dyes) and non-ionic organic pollutants from water. The composition, morphology and the presence of functional groups in the obtained sorption material were characterized by elemental analysis, XRD, SEM, and FTIR spectroscopy. The...
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Synthesis of highly crystalline photocatalysts based on TiO2 and ZnO for the degradation of organic impurities under visible-light irradiation
PublikacjaA TiO2–ZnO binary oxide system (with molar ratio TiO2:ZnO = 8:2) was synthesized by a hydrothermal method, assisted by calcination at temperatures of 500, 600 and 700 °C, using zinc citrate as the precursor of ZnO. The morphology (SEM, TEM), crystalline structure (XRD, Raman spectroscopy), diffuse reflectance spectra (DRS), chemical surface composition (EDXRF), porous structure parameters (low-temperature N2 sorption) and characteristic...
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublikacjaFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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Structure-based design and evaluation of novel N-phenyl-1H-indol-2-amine derivatives for fat mass and obesity-associated (FTO) protein inhibition
PublikacjaFat mass and obesity-associated (FTO) protein contributes to non-syndromic human obesity which refers to excessive fat accumulation in human body and results in health risk. FTO protein has become a promising target for anti-obesity medicines as there is an immense need for the rational design of potent inhibitors to treat obesity. In our study, a new scaffold N-phenyl-1H-indol-2-amine was selected as a base for FTO protein inhibitors...
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An overview of the strategies for the deammonification process start-up and recovery after accidental operational failures
PublikacjaThe deammonification process has been universally acknowledged as an energy-efficient technology for sewage disposal. In contrast with traditional biological nitrogen removal technology, the deammonification process is able to remove ammonia from wastewater with the simplest nitrogen removal process because of its advantages of lower operating expenses, no organic carbon consumption, lower biomass production, lower carbon dioxide...
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Unlocking the electrochemical performance of glassy carbon electrodes by surface engineered, sustainable chitosan membranes
PublikacjaChitosan coatings, derived from crustacean shell waste, possess inherent biocompatibility and biodegradability, rendering them suitable for various biomedical and environmental applications, including electrochemical biosensing. Its amine and hydroxyl functional groups offer abundant sites for chemical modifications to boost the charge transfer kinetics and provide excellent adhesion, enabling the construction of robust electrode-coating...
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Recent advancements in molecularly imprinted polymers for the removal of heavy metal ions and dyes
PublikacjaContamination set off by highly toxic metal ions and dyes is a big threat to the environment and living beings. Various industries like metal plating, mining, pesticides, battery manufacturing, and dyeing release metal ions and toxic dyes directly into the water. It is necessary to remove these toxic substances from the environment. Molecular imprinting technology (MIT) got a lot of attention in the last two decades because of...
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Influence of Surface-Modified Montmorillonite Clays on the Properties of Elastomeric Thin Layer Nanocomposites
PublikacjaIn recent years, polyurethane nanocomposites have attracted more attention due to the massive demand for materials with increasingly exceptional mechanical, optical, electrical, and thermal properties. As nanofillers have a high surface area, the interaction between the nanofiller and the polymer matrix is an essential issue for these materials. The main aim of this study is to validate the impact of the montmorillonite nanofiller...
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The influence of magnetic particle incorporation on bisphenol A removal by β-cyclodextrin-derived sorbent
PublikacjaA novel, biomass-derived hybrid sorbent Ban-CD-EPI-Fe was successfully synthesized in a coprecipitation method, in which β-cyclodextrin copolymerized with banana peel extract and epichlorohydrin was grafted onto an iron oxide surface. The composition, presence of functional groups, morphology, thermal stability, and magnetic properties of the obtained material were characterized by Powder X-Ray Diffraction (XRD), X-Ray Photoelectron...
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Cellulose and its derivatives, coffee grounds, and cross-linked, β-cyclodextrin in the race for the highest sorption capacity of cationic dyes in accordance with the principles of sustainable development
PublikacjaIn this study, seven different materials were analyzed and includes coffee grounds (CG), two types of cellulose (CGC and CC), two types of modified cellulose (CT and CTCD), and cross-linked β-cyclodextrin (CD-1 and CD-2) were tested as adsorbents for the removal of dyes from the wastewater. The composition, morphology, and presence of functional groups in the obtained sorption materials were characterized by elemental analysis,...
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Cu( II ) ions removal from wastewater using starch nanoparticles ( SNPs ): An Eco‐sustainable approach
PublikacjaThe complex structured starch particles were reduced to the nanoscale size range through hydrolysis utilizing low concentration acid assisted with ultrasound irradiation. The synthesized starch nanoparticles (SNPs) were characterized by TEM, FTIR, and XRD techniques. The synthesized SNPs possessed surface activated entities, as many cationic functional groups were confirmed through the FTIR spectrum. Also, these SNPs were effectively...
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Issues relating to the efficient Application of passive solar protection in multi-family residential buildings
PublikacjaThe following article is intended to discuss the issues concerning the introduction of passive measures aimed at improving solar protection in multi-family buildings. A system of classifying these methods into two groups of solutions (architectural and material-building) was applied. The first group includes issues concerning facade design, the spatial features of which (such as loggias, balconies and other overhangs) can be treated...
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Chitosan-based nanomaterials for removal of water pollutants
PublikacjaThe rise of micropollutants presents a significant threat to both the environment and human well-being, requiring effective strategies for their mitigation. Chitin serves as the precursor for chitosan, composed of two monomers featuring acetamido and amino groups. Chitosan possesses several noteworthy attributes, including its ability to bind water and fat, humidity content, solubility, consistent molecular weight, and various...
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Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
PublikacjaThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...
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Web-based real-time simulation system
PublikacjaThe paper presents the development of a simulation system composed of a real-time plant simulator with real-time controller included in the software-in-the-loop structure using web-based communication. The client-server architecture build in a TCP/IP network environment was introduced, where the server is a computing unit for real-time high temporal resolution plant simulation (and optionally also as controllers' platform) and...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublikacjaMonocrystals of dinuclear -1,4-bis(3-aminopropyl)piperazine-4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(-BAPP)], 1, and polynuclear catena-poly[[bis-(tri-tert-butoxysilanethiolato-S)cadmium(II)]--1,4-bis(3-aminopropyl)piperazine-2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(-BAPP)]n,2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Improving in-situ biomethanation of sewage sludge under mesophilic conditions: Performance and microbial community analysis
PublikacjaThis research investigated the application of in-situ biological hydrogen methanation within a continuous stirred tank reactor (CSTR) system under mesophilic conditions, with sewage sludge used as the substrate. Two CSTRs with an effective capacity of 5 L were installed and loaded with inoculum sludge with a volatile solid (VS) concentration of 1.2–1.5 %. They were fed mixed waste sludge with an organic loading rate (OLR) of 1.5...
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The impact of filler thermomechanical modifications on static and dynamic mechanical performance of flexible foamed polyurethane/ground tire rubber/zinc borate composites
PublikacjaThe rapid development of the automotive industry is very beneficial to many aspects of human life, but it is also a very significant environmental burden. The most straightforward impact is related to the generation of exhaust, but the management of post-consumer car parts is also a major challenge. Among them, waste tires are very burdensome due to their enormous numbers. Therefore, it is essential to develop novel, environmentally...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublikacjaMonocrystals of dinuclear 1,4-bis(3-aminopropyl)piperazine-�4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-�S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(�-BAPP)], 1, and polynuclear catena-poly[[bis- (tri-tert-butoxysilanethiolato-�S)cadmium(II)]-�-1,4-bis(3-aminopropyl)piperazine-�2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(�-BAPP)]n, 2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Novel steroid sulfatase inhibitors based on N ‐thiophosphorylated 3‐(4‐aminophenyl)‐coumarin‐7‐O‐sulfamates
PublikacjaIn the present work, we described convenient methods for the synthesis ofN-thiophosphorylated 3-(4-aminophenyl)-coumarin-7-O-sulfamates as steroid sulfatase(STS) inhibitors. To design the structures of the potential STS inhibitors, molecularmodeling techniques were used. A computational docking method was used to deter-mine the binding modes of the synthesized inhibitors as well as to identify potentialinteractions between specified...
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Preliminary safety assessment of Polish interchanges
PublikacjaInterchanges are a key and the most complex element of a road infrastructure. The safety and functionality of interchanges determine the traffic conditions and safety of the entire road network. This applies particularly to motorways and express-ways, for which they are the only way to access and exchange traffic. A big problem in Poland is the lack of comprehensive tools for designers at individual stages of the design process....
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A set of data constituting the basis for the publication entitled "Mitochondria dysfunction is one of the causes of diclofenac toxicity in the green alga Chlamydomonas reinhardtii"
Dane BadawczeNon-steroidal anti-inflammatory drugs (NSAIDs), such as diclofenac (DCF), form a significant group of environmental contaminants. When the toxic effects of DCF on plants are analyzed, authors often focus on photosynthesis, whilemitochondrial respiration is usually overlooked. Therefore, an in vivo investigation of plant mitochondria functioning under...
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Analysis of IPv6 handovers in IEEE 802.16 environment
PublikacjaThe second generation of WiMAX solutions, based on IEEE 802.16-2005 standard, offers limited mobility support. Unfortunately, after quickly changing the point of attachment on the WiMAX data link layer (DLL), very slow and inefficient IPv6 reconfiguration takes place. Delays introduced by automatic configuration (DHCPv6 and IPv6 protocols) and Mobile IPv6 can easily diminish or even render useless all benefits gained using the...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...