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Wyniki wyszukiwania dla: AB INITIO CALCULATIONS,ASTROCHEMISTRY,POTENTIAL ENERGY SURFACES
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Effect of Nanohydroxyapatite on Silk Fibroin–Chitosan Interactions—Molecular Dynamics Study
PublikacjaFibroin–chitosan composites, especially those containing nanohydroxyapatite, show potential for bone tissue regeneration. The physicochemical properties of these biocomposites depend on the compatibility between their components. In this study, the intermolecular interactions of fibroin and chitosan were analyzed using a molecular dynamics approach. Two types of systems were investigated: one containing acetic acid and the other...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublikacjaThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Lignin-based carbon fibers for renewable and multifunctional lithium-ion battery electrodes
PublikacjaLignin-based carbon fibers (LCFs) from the renewable resource softwood kraft lignin were synthesized via oxidative thermostabilization of pure melt-spun lignin and carbonization at different temperatures from 1000°C to 1700°C. The resulting LCFs were characterized by tensile testing, scanning electron microscopy (SEM), X-ray diffraction (XRD) and confocal Raman spectroscopy. The microstructure is mainly amorphous carbon with some...
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Experimental and theoretical studies on the Sulfamethazine-Urea and Sulfamethizole-Urea solid-liquid equilibria
PublikacjaThe miscibility of active pharmaceutical ingredients with excipients is an important aspect in pharmaceutical technology protocols. In this study, the differential scanning calorimetry (DSC) was used for Sulfamethazine-Urea (SI–U) and Sulfamethizole-Urea (SO–U) solid-liquid phase diagrams determination. Both sulfonamides form simple binary eutectics with Urea. The lack of new co-crystal phase formation was confirmed by inspection...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublikacjaDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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Synthesis, physicochemical and theoretical studies on new rhodium and ruthenium dimers. Relationship between structure and cytotoxic activity
PublikacjaTwo dimeric compounds of the general formulae (Et3NH)2[Rh2(μ2-L)4Cl2] (1) (where L = thiophene-2-carboxylate) and [((η6-p-cymene)Ru)2(μ-Cl)3]PF6 (2) have been synthesized using a new method. The unique anionic complex 1 (space group P bca) has octahedral coordination in which the equatorial positions are occupied by the oxygen atoms of four thiophene-2-carboxylates in a paddle wheel fashion. In complex 2 (space group ), each Ru(II)...
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublikacjaIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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Industrial Heritage in sacrifice zones, The potential of Bocamina I & II Thermoelectric in Coronel, Chile
PublikacjaThis work aims to present the recovery potential of the Chilean Sacrifice Zones, urban areas affected by high amounts of pollution caused by industrial activities. It centers in the case of “Bocamina I & II”, two Thermoelectric based in the city of Coronel, southern Chile. A settlement historically related to the mining processes. These plants operated for decades supplying the national energy...
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Analysis of metals in air particles from Gdańsk and London with EDX/EDS detectors in electron microscope
PublikacjaElectron microscopy with energy dispersive X-ray spectrometry (EDX/EDS) is the example of non-destructive analytical method for surface elemental analysis, with a potential detection limit of 0.1-0.5 wt.% for most elements. A spatial resolution <10 nm can be achieved using this technique, which provides a basis for the generation of quantitative and qualitative elemental data for individual particles. In order to obtain quantitative...
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MINERAL MATTER IN MUNICIPAL SOLID WASTE
PublikacjaMunicipal solid waste (MSW) contains mineral materials which are seldom considered as a potential resource. Currently, the waste management sector pays attention to recyclable parts, biodegradable material, waste-to-energy fraction, and residues after waste reuse and recycle. In contrast, this study focus as on the mineral matter in MSW. The aim was to analyze and discuss the sources of mineral matter in MSW, the impact which the...
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Synthesis and characterization of MoS2-carbon based materials for enhanced energy storage applications
PublikacjaThe article delves into the synthesis and characterization of MoS2-carbon-based materials, holding promise for applications in supercapacitors and ion batteries. The synthesis process entails the preparation of MoS2 and its carbon hybrids through exfoliation, hydrothermal treatment, and subsequent pyrolysis. Various analytical techniques were employed to comprehensively examine the structural, compositional, and morphological properties...
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Active learning on stacked machine learning techniques for predicting compressive strength of alkali-activated ultra-high-performance concrete
PublikacjaConventional ultra-high performance concrete (UHPC) has excellent development potential. However, a significant quantity of CO2 is produced throughout the cement-making process, which is in contrary to the current worldwide trend of lowering emissions and conserving energy, thus restricting the further advancement of UHPC. Considering climate change and sustainability concerns, cementless, eco-friendly, alkali-activated UHPC (AA-UHPC)...
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A Review on Metal–Organic Framework as a Promising Catalyst for Biodiesel Production ENERGY & FUELS
PublikacjaThe rapid depletion of fossil-derived fuels along with rising environmental pollution have motivated academics and manufacturers to pursue more environmentally friendly and sustainable energy options in today’s globe. Biodiesel has developed as an ecologically favorable alternative. However, the mass manufacturing of biodiesel on an industrial scale confronts substantial cost and pricing challenges. To address this issue, high-efficiency...
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Kriging-assisted hybrid reliability design and optimization of offshore wind turbine support structure based on a portfolio allocation strategy
PublikacjaIn recent years, offshore wind power generation technology has developed rapidly around the world, making important contributions to the further development of renewable energy. When designing an Offshore Wind Turbine (OWT) system, the uncertainties in parameters and different types of constraints need to be considered to find the optimal design of these systems. Therefore, the Reliability-Based Design Optimization (RBDO) method...
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Chlorine-free extraction and structural characterization of cellulose nanofibers from waste husk of millet (Pennisetum glaucum)
PublikacjaThis study aims to extract cellulose nanofibers (CNFs) from a sustainable source, i.e. millet husk, which is an agro-waste worthy of consideration. Pre-treatments such as mercerisation, steam explosion, and peroxide bleaching (chlorine-free) were applied for the removal of non-cellulosic components. The bleached millet husk pulp was subjected to acid hydrolysis (5% oxalic acid) followed by homogenization to extract CNFs. The extracted...
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Tuning the Laser-Induced Processing of 3D Porous Graphenic Nanostructures by Boron-Doped Diamond Particles for Flexible Microsupercapacitors
PublikacjaCarbon (sp3)-on-carbon (sp2) materials have the potential to revolutionize fields such as energy storage and microelectronics. However, the rational engineering and printing of carbon-on-carbon materials on flexible substrates remains a challenge in wearable electronics technology. This study demon-strates the scalable fabrication of flexible laser-induced graphene (LIG)-boron doped diamond nanowall (BDNW) hybrid nanostructures...
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Polymer based thick films - material quality and interface resistance evaluation
PublikacjaThe properties of polymer based thick film layers mede using different resistive pastes and dipping silvers have been studied. The composite of carbon and graphite (C/Gr) conducting particles suspended in different polymer vehicles were used for preparation resistive layers. Interface resistance Rc created between dipping silver (DiAg) contact layer and resistive layer was determined from the surface potential distribution measurements...
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Organic-inorganic composites consisted of poly(3,4-ethylenedioxythiophene)and Prussian Blue analogues
PublikacjaThe organic-inorganic material consisted of poly(3,4-ethylenedioxythiophene) (pEDOT) and copper hexacyanoferrate (Cuhcf) was synthesized. The pEDOT film with Fe(CN)63−/4− as counter-ions potentiodynamically polarized in aqueous CuCl2 electrolyte brings about stable hybrid material (pEDOT/Cuhcf) performing single redox activity of FeII/III at a formal potential Ef = 0.61 V (vs. Ag/AgCl/0.1 M KCl) and less clearly shaped two redox...
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Study of the formation of calcareous deposits on cathodically protected steel in Baltic sea water
PublikacjaPurpose – The purpose of this paper is to investigate whether the sedimentation of calcareous deposits occurs on cathodically protected steel in Baltic sea water. Design/methodology/approach – Steel electrodes were cathodically polarized in natural Baltic sea water at potential þ0.150 V vs Zn electrode in potentiostatic mode. During exposure chronoamperometric measurements were carried out. After the exposure, the electrode’s surface...
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Normalized Partial Scattering Cross Section for Performance Evaluation of Low-Observability Scattering Structures
PublikacjaThe development of diffusion metasurfaces created new opportunities to elevate the stealthiness of combat aircraft. Despite the potential significance of metasurfaces, their rigorous design methodologies are still lacking, especially in the context of meticulous control over the scattering of electromagnetic (EM) waves through geometry parameter tuning. Another practical issue is insufficiency of the existing performance metrics,...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublikacjaThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Rapid development of the photoresponse and oxygen evolution of TiO2 nanotubes sputtered with Cr thin films realized via laser annealing
PublikacjaRecently, earth abundant transition metal oxides have gained particular attention as potential catalyst candidates due to their availability and low-cost comparing to substrates containing precious Pt or Au species. Herein, we present characterization of morphology, structure and electrochemical properties of pulsed 532 nm laser treated TiO2 nanotubes (NT) sputtered by the thin film of chromium. Scanning electron microscopy enables...
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Latest Achievements in Concrete Structures Three-Dimensional Printing
PublikacjaWe can hear about three-dimensional printed concrete structures for several years, up to date solutions in this technology allow entire printing settlements of tiny concrete houses. Due to technical limitations, these houses are still small and not very durable, but undoubtedly, this technology is developing. Home printed in three-dimensional technology can be an alternative to modular container buildings implemented in areas affected...
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Highly crystalline colloidal nickel oxide hole transport layer for low-temperature processable perovskite solar cell
PublikacjaHighly crystalline NiOX usually requires high annealing temperature (>300 °C) which is incompatible with flexible substrate and might consume high amount of energy. Herein, we demonstrate a facile emulsion process to synthesize highly crystalline, low temperature deposition (<150 °C) and solution processable NiOx nanoparticles (NPs) as a hole transport layer for the perovskite solar cells (PVSCs)....
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Nanotechnologia w architekturze – korzyści i problemy wynikające z zastosowania nanotechnologii w aspekcie cyklu życia budynku
PublikacjaDynamiczny rozwój technologii zawsze odgrywał ważną rolę w procesie kształtowania architektury. Postęp w dziedzinie inżynierii materiałowej już od Rewolucji Przemysłowej pozwalał na osiąganie co raz bardziej skomplikowanych i jednocześnie wytrzymałych konstrukcji budynków. Obecnie, w dziedzinie architektury, zaczyna pojawiać się pojęcie nanotechnologii, która pozwala zmieniać stosowane materiały w bardziej wydajne i odporne....
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The Effect of Surface Modification of Ti13Zr13Nb Alloy on Adhesion of Antibiotic and Nanosilver-Loaded Bone Cement Coatings Dedicated for Application as Spacers
PublikacjaSpacers, in terms of instruments used in revision surgery for the local treatment of postoperative infection, are usually made of metal rod covered by antibiotic-loaded bone cement. One of the main limitations of this temporary implant is the debonding effect of metal–bone cement interface, leading to aseptic loosening. Material selection, as well as surface treatment, should be evaluated in order to minimize the risk of fraction...
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublikacjaIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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A novel degree-hour method for rational design loading
PublikacjaCooling degree-hours (CDH) received the broadest application in evaluation of the ambient air cooling efficiency in power engineering (engine intake air cooling systems) and air conditioning. The current CDH numbers are defined as a drop in air temperature multiplied by associated time duration of performance and their summarized annual number is used to estimate the annual effect achieved due to sucked air cooling in power plants...
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Electroactive polymer/graphene oxide nanostructured composites; evidence for direct chemical interactions between PEDOT and GOx
PublikacjaThis 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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Machine-learning methods for estimating compressive strength of high-performance alkali-activated concrete
PublikacjaHigh-performance alkali-activated concrete (HP-AAC) is acknowledged as a cementless and environmentally friendly material. It has recently received a substantial amount of interest not only due to the potential it has for being used instead of ordinary concrete but also owing to the concerns associated with climate change, sustainability, reduction of CO2 emissions, and energy consumption. The characteristics and amounts of the...
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Seismic Response Analysis of Knee-Braced Steel Frames Using Ni-Ti Shape Memory Alloys (SMAs)
PublikacjaShape Memory Alloys (SMAs) are known as active materials that can be widely used for structural purposes due to their flag-shape behavior under loading and reloading. Their unique characteristics provided a potential solution for civil engi-neers especially to model buildings with the capability of dissipating seismic en-ergy. In this study, the main purpose is to explore the seismic behavior of Knee-Braced Frames (KBFs) and...
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Multi-Analytical Techniques for the Study of Burial Clothes of Polish King Sigismund III Vasa (1566–1633) and His Wife Constance Habsburg (1588–1631)
PublikacjaThe subjects of this research are the burial clothes of Polish King Sigismund III Vasa and his wife Constance, which were woven and embroidered with silk and metal threads. Fragments of the textiles underwent spectroscopic, spectrometric, and thermogravimetric analyses. The hydrofluoric acid extraction method was improved to isolate various classes of dyes from the textile samples that had direct contact with human remains. High-performance...
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Graphene oxide aerogels for adsorptive separation of aromatic hydrocarbons and cycloalkanes
PublikacjaEfficient separation of benzene and cyclohexane has critical importance for production of commodity chemicals, and is one of the most challenging separations in the industry. Physisorption by recyclable, porous solids has a significant potential in substituting energy-intensive azeotropic or extractive distillation methods. Reduced graphene oxide aerogels (rGOAs) are emerging materials holding great promise for connecting unique...
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A Green Chemistry "environmentally friendly" approach to the synthesis of chloro-intermediates of ephedrine/pseudoephedrine
PublikacjaMethylamphetamine is an addictive stimulant drug that strongly activates certain systems in the brain. It is closely related chemically to amphetamine, but the central nervous system effects of methamphetamine are greater. There is much interest in methylamphetamine among scientists and therefore the synthesizes of methylamphetamine and its metabolites are carried out on a large scale in chemical laboratories. Globally, ephedrine...
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Enhanced photoelectrochemical and photocatalytic performance of iodine-doped titania nanotube arrays
PublikacjaThe paper discusses the synthesis and performance of iodine doped titania nanotube arrays exhibited under irradiation. The doping procedure was performed as an additional, electrochemical process carried out after formation of nanotube arrays via anodization of Ti substrate. The optical and structural properties were characterized using Raman, UV-vis, photoluminescence and X-ray photoelectron spectroscopy. The surface morphology...
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Synthesis of bimetallic Co–Pt/cellulose nanocomposites for catalytic reduction of p-nitrophenol
PublikacjaIn this study, bimetallic nanoparticles (NPs) of Co–Pt anchored on cellulose nanofibers (CNFs) for catalytic applications were synthesized via a sonochemical approach. The electro-spinning technique was employed for the synthesis of CNFs from cellulose acetate. The thorough characterization of synthesised Co–Pt/CNF nanocomposites was performed with the help of scanning electron microscopy (SEM), Fourier transform infra-red (FT-IR)...
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Minimizing Greenhouse Gas Emissions From Ships Using a Pareto Multi-Objective Optimization Approach
PublikacjaTo confront climate change, decarbonization strategies must change the global economy. According to statements made as part of the European Green Deal, maritime transport should also become drastically less polluting. As a result, the price of transport must reflect the impact it has on the environment and on health. In such a framework, the purpose of this paper is to suggest a novel method for minimizing emissions...
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Synergistic effects of hybrid advanced oxidation processes (AOPs) based on hydrodynamic cavitation phenomenon – A review
PublikacjaHigh-performance water treatment systems based on cavitational processes have received an increasing interest of scientific community in the past few decades. Numerous studies indicated the advantageous application of hydrodynamic cavitation as an alternative, reagent-free treatment method of various pollutants in water. Both approaches were proved as an effective method to achieve mineralization of many organic contaminants as...
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Bulk-Surface Modification of Nanoparticles for Developing Highly-Crosslinked Polymer Nanocomposites
PublikacjaSurface modification of nanoparticles with functional molecules has become a routine method to compensate for diffusion-controlled crosslinking of thermoset polymer composites at late stages of crosslinking, while bulk modification has not carefully been discussed. In this work, a highly-crosslinked model polymer nanocomposite based on epoxy and surface-bulk functionalized magnetic nanoparticles (MNPs) was developed. MNPs were...
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Scalable Route toward Superior Photoresponse of UV-Laser-Treated TiO2 Nanotubes
PublikacjaTitanium dioxide nanotubes gain considerable attention as a photoactive material due to chemical stability, photocorrosion resistance, or lowcost manufacturing method. This work presents scalable pulsed laser modification of TiO2 nanotubes resulting in enhanced photoactivity in a system equipped with a motorized table, which allows for modifications of both precisely selected and any-large sample area. Images obtained from scanning...
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Removal of lead ions from wastewater using lanthanum sulfide nanoparticle decorated over magnetic graphene oxide
PublikacjaIn this study, the new lanthanum sulfide nanoparticle (La2S3) was synthesized and incorporated onto magnetic graphene oxide (MGO) sheets surface to produce potential adsorbent (MGO@LaS) for efficient removal of lead ions (Pb2+) from wastewater. The synthesized MGO@LaS adsorbent was characterized using Fourier transform infrared spectroscopy, field emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. The...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe 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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Modelling AOB-NOB competition in shortcut nitrification compared with conventional nitrification-denitrification process
PublikacjaIn particular, mainstream deammonification and/or shortened nitrificationdenitrification via nitrite (so-called “nitrite shunt”) is a promising new treatment concept that has the potential to revolutionise how nitrogen removal is achieved at WWTPs. Understanding the role of the AOB/NOB competition in the nitrogen cycle in wastewater treatment systems will change operational strategies of the novel nitrogen removal processes. The...
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Validation of Hydraulic Mechanism during Blowout Trauma of Human Orbit Depending on the Method of Load Application
PublikacjaThe more we know about mechanisms of the human orbital blowout type of trauma, the better we will be able to prevent them in the future. As long as the buckling mechanism’s veracity is not in doubt, the hydraulic mechanism is not based on equally strong premises. To investigate the correctness of the hydraulic mechanism’s theory, two different methods of implementation of the hydraulic load to the finite element method (FEM) model...
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Assessment of thermal and electrical performance of flat plate air-cooled photovoltaic roof tile – experimental and numerical studies
PublikacjaThe current state of development of the solar energy sector necessitates a new form of incentive for entities to invest in photovoltaic (PV) installations. Building-integrated photovoltaic/thermal (BIPV/T) systems are gaining increasing interest. Effective methods for heat recovery from BIPV/T collectors are searched for. Presented research experimentally and numerically considered the influence of cooling conditions on the electrical...
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5-Thiocyanato-2′-deoxyuridine as a possible radiosensitizer: electron-induced formation of uracil-C5-thiyl radical and its dimerization
PublikacjaIn this work, we have synthesized 5-thiocyanato-2′-deoxyuridine (SCNdU) along with the C6-deuterated nucleobase 5-thiocyanatouracil (6-D-SCNU) and studied their reactions with radiation-produced electrons. ESR spectra in γ-irradiated nitrogen-saturated frozen homogeneous solutions (7.5 M LiCl in H2O or D2O) of these compounds show that electron-induced S–CN bond cleavage occurs to form a thiyl radical (dU-5-S˙ or 6-D-U-5-S˙) and...
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Mass spectrometry based identification of geometric isomers during metabolic stability study of a new cytotoxic sulfonamide derivatives supported by quantitative structure-retention relationships
PublikacjaA set of 15 new sulphonamide derivatives, presenting antitumor activity have been subjected to a metabolic stability study. The results showed that besides products of biotransformation, some additional peaks occurred in chromatograms. Tandem mass spectrometry revealed the same mass and fragmentation pathway, suggesting that geometric isomerization occurred. Thus, to support this hypothesis, quantitative structure-retention relationships...
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublikacjaThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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Modeling of Passive and Forced Convection Heat Transfer in Channels with Rib Turbulators
PublikacjaThe main goal of the research presented in this paper was the experimental and numerical analysis of heat enhancement and aerodynamic phenomena during air flow in a channel equipped with flow turbulators in the form of properly configured ribs. The use of ribs intensifies the heat transfer and at the same time increases not only the flow resistance but also the energy costs. Therefore, designing modern heat exchangers with optimal...
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Systemic analysis of a manufacturing process based on a small scale bakery
PublikacjaThe main aim of the article is to present two new innovative concepts of reliability of a functioning manufacturing system in the process of making bread in small-scale bakeries. Reliability is understood as one of the representations of an operator acting on specifc streams in time to - t. One of these represents the global reliability of a system as a function of parallel action of all the streams of the system in time to to...