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Search results for: aryl/perfluoroaryl interactions
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Editorial for the special issue on advances in forward and inverse surrogate modeling for high-frequency design
PublicationThe design of modern‐day high‐frequency devices and circuits, including microwave/RF, antenna and photonic components, historically has relied on full‐wave electromagnetic (EM) simulation tools. Initially used for design verification, EM simulations are nowadays used in the design process itself, for example, for finding optimum values of geometry and/or material parameters of the structures of interest. In a growing number of...
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Zero-range potentials for Dirac particles: Bound-state problems
PublicationA model in which a massive Dirac particle in $\mathbb{R}^{3}$ is bound by $N\geqslant1$ spatially distributed zero-range potentials is presented. Interactions between the particle and the potentials are modeled by subjecting a particle's bispinor wave function to certain limiting conditions at the potential centers. Each of these conditions is parametrized by a $2\times2$ Hermitian matrix (or, equivalently, a real scalar and a...
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Acid–Base Equilibrium and Self-Association in Relation to High Antitumor Activity of Selected Unsymmetrical Bisacridines Established by Extensive Chemometric Analysis
PublicationUnsymmetrical bisacridines (UAs) represent a novel class of anticancer agents previously synthesized by our group. Our recent studies have demonstrated their high antitumor potential against multiple cancer cell lines and human tumor xenografts in nude mice. At the cellular level, these compounds affected 3D cancer spheroid growth and their cellular uptake was selectively modulated by quantum dots. UAs were shown to undergo metabolic...
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Potential of Silver Nanoparticles in Overcoming the Intrinsic Resistance of Pseudomonas aeruginosa to Secondary Metabolites from Carnivorous Plants
PublicationCarnivorous plants are exemplary natural sources of secondary metabolites with biological activity. However, the therapeutic antimicrobial potential of these compounds is limited due to intrinsic resistance of selected bacterial pathogens, among which Pseudomonas aeruginosa represents an extreme example. The objective of the study was to overcome the intrinsic resistance of P. aeruginosa by combining silver nanoparticles (AgNPs)...
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Human System Interaction in Review: Advancing the Artificial Intelligence Transformation
PublicationThe industrial advancement of human society has been fundamentally driven by diverse ‘systems’ that facilitate ‘human interaction’ within physical, digital, virtual, social and artificial environments, and upon the hyper-connected layers of system-system interactions across these environments. The research and practice of Human System Interaction (HSI) has undergone exponential development due to the enhanced capabilities, increased...
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule
PublicationAbsolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The...
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Coupling between Blood Pressure and Subarachnoid Space Width Oscillations during Slow Breathing
PublicationThe precise mechanisms connecting the cardiovascular system and the cerebrospinal fluid (CSF) are not well understood in detail. This paper investigates the couplings between the cardiac and respiratory components, as extracted from blood pressure (BP) signals and oscillations of the subarachnoid space width (SAS), collected during slow ventilation and ventilation against inspiration resistance. The experiment was performed on...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublicationIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublicationIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Design and Analysis of Artificial Neural Network (ANN) Models for Achieving Self-Sustainability in Sanitation
PublicationThe present study investigates the potential of using fecal ash as an adsorbent and demonstrates a self-sustaining, optimized approach for urea recovery from wastewater streams. Fecal ash was prepared by heating synthetic feces to 500 °C and then processing it as an adsorbent for urea adsorption from synthetic urine. Since this adsorption approach based on fecal ash is a promising alternative for wastewater treatment, it increases...
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Interfacially modified LDPE/GTR composites with non-polar elastomers: From microstructure to macro-behavior
PublicationThis paper provides some new insights into the mechanism of interaction and modifications in thermoplastic composites based on low density polyethylene (LDPE), ground tire rubber (GTR) and non-polar elastomer. The composites were prepared using a co-rotating twin-screw extruder at variable LDPE/GTR ratio and constant elastomer content. Two types of commercial elastomer were applied: styrene-butadiene-styrene (SBS) block copolymers (Kraton®)...
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Ionic liquids for nano- and microstructures preparation. Part 1: Properties and multifunctional role
PublicationIonic liquids (ILs) are a broad group of organic salts of varying structure and properties, used in energy conversion and storage, chemical analysis, separation processes, as well as in the preparation of particles in nano- and microscale. In material engineering, ionic liquids are applied to synthesize mainly metal nanoparticles and 3D semiconductor microparticles. They could generally serve as a structuring agent or as a reaction...
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublicationPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublicationThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
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Selected local stability problems of channel section flanges made of aluminium alloys
PublicationThe paper addresses the issue of local buckling of compressed flanges of cold-formed thin-walled channel columns and beams with nonstandard flanges composed of aluminium alloys. The material behaviour follows the Ramberg–Osgood law. It should be noted that the proposed solution may be also applied for other materials, for example: stainless steel, carbon steel. The paper is motivated by an increasing interest in nonstandard cold-formed...
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Towards understanding the role of peroxide initiators on compatibilization efficiency of thermoplastic elastomers highly filled with reclaimed GTR
PublicationThermoplastic elastomers based on recycled high density polyethylene (rHDPE) and styrene-butadiene-styrene (SBS) block copolymer were highly filled with reclaimed ground tire rubber (RR). The impact of various organic peroxides (dicumyl peroxide (DCP), benzoyl peroxide (BP) and di-tert-butyl peroxide (DB)), applied as free-radical initiators, on the processing, structure and performance properties of rHDPE/SBS/RR blends was investigated....
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Wetlands in flux: looking for the drivers in a central European case
PublicationPlanet Earth is undergoing significant changes which are driven by natural and anthropogenic factors. However, it is difficult to identify the drivers and their effect on the environment and ecosystems because there are many interdependencies. In this study we present a multi-parameter approach to assess the effect of changes in human-induced and natural drivers on a wetland ecosystem. The study area is one of the most prominent...
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Nanosize effect of clay mineral nanoparticles on the drug diffusion processes in polyurethane nanocomposite hydrogels
PublicationStudies of swelling and release of naproxen sodium (NAP) solution by polyurethane nanocomposite hydrogels containing Cloisite® 30B (organically modified montmorillonite (OMMT)) have been performed. Polyurethane nanocomposite hydrogels are hybrid, nontoxic biomaterials with unique swelling and release properties in comparison with unmodified hydrogels. These features enable to use nanocomposite hydrogels as a modern wound dressing....
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Morphology, Mechanical and Thermal Properties of Thermoplastic Polyurethane Containing Reduced Graphene Oxide and Graphene Nanoplatelets
PublicationPolyurethane/graphene nanocomposites were synthesized using commercial thermoplastic polyurethane (TPU, Apilon 52DE55), and two types of graphene derivatives: graphene nanoplatelets (GNP) and reduced graphene oxide (RGO). Fourier Transformation Infrared Spectroscopy Fourier Transformation Infrared Spectroscopy (FTIR) spectroscopy, TEM, and SEM microscopy and XRD techniques were used to chemically and structurally characterize GNP...
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RACIAL COMPOSITION OF COMMUNITIES AND PARTICIPATION OF ADOLESCENTS
PublicationThe investigation used the Add Health data set to examine the association between communities’ composition with respect to race and participation in extracurricular school activities in secondary education. Results of this analysis show that the composition of adolescents’ communities matters for individuals’ participation outcomes in extracurricular school activities. The results find further support in previous research connecting...
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Extracting functional groups of ALLINI to design derivatives of FDA‐approved drugs: Inhibition of HIV‐1 integrase
PublicationHIV‐1 integrase (IN) is crucial for integration of viral DNA into the host genome and a promising target in development of antiretroviral inhibitors. In this work, six new compounds were designed by linking the structures of two different class of HIV‐1 IN inhibitors (active site binders and allosteric IN inhibitors (ALLINIs)). Among newly designed compounds, INRAT10b was found most potent HIV‐1 IN inhibitor considering different...
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Structure and performance properties of environmentally-friendly biocomposites based on poly(ɛ-caprolactone) modified with copper slag and shale drill cuttings wastes
PublicationThe potential application of two types of industrial wastes, drill cuttings (DC) and copper slag (CS), as silica-rich modifiers of poly(ɛ-caprolactone) (PCL) was investigated. Chemical structure and physical properties of DC and CS fillers were characterized using X-ray diffractometer, X-ray fluorescence spectroscopy, particle size and density measurements. PCL/DC and PCL/CS composites with a variable content of filler (5 to 50...
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3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
PublicationIn the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl...
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Comparative Analysis of the Coffee and Cocoa Industry By-Products on the Performance of Polyethylene-Based Composites
PublicationThe application of plant-based by-products from the food industry as minimally processed functional fillers for polymeric composites is an increasingly popular trend among researchers and manufacturers. While minimizing the preprocessing of lignocellulosic fillers leads to an increase in the sustainability of the overall composite and a decrease of the carbon footprint, filler modification is usually indispensable to obtaining...
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Exploring novel Cd(ii) complexes with 5-methyl-4-imidazolecarboxaldehyde: synthesis, structure, computational insights, and affinity to DNA through switchSense methodology
PublicationA series of four Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde (L) with different inorganic anions within or outside the coordination sphere of general formula: [CdCl2 L2 ] (1), [CdBr2 L 2] (2), [CdI2L 2] (3), and [CdL4 ](PF6 )2 ·3H2 O (4) was synthesized through one-step and two-step reactions, respectively. All complexes were obtained as colorless crystals without the need for recrystallization and exhibited solubi- lity...
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CNN-CLFFA: Support Mobile Edge Computing in Transportation Cyber Physical System
PublicationIn the present scenario, the transportation Cyber Physical System (CPS) improves the reliability and efficiency of the transportation systems by enhancing the interactions between the physical and cyber systems. With the provision of better storage ability and enhanced computing, cloud computing extends transportation CPS in Mobile Edge Computing (MEC). By inspecting the existing literatures, the cloud computing cannot fulfill...
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Climate change impact on groundwater resources in sandbar aquifers in southern Baltic coast
PublicationShallow coastal aquifers are vulnerable hydrosystems controlled by many factors, related to climate, seawater‑freshwater interactions and human activity. Given on‑going climate change, sea level rise and increasing human impact, it is especially true for groundwater resources situated in sandbars. We developed numerical models of unsaturated zone water flow for two sandbars in northern Poland: the Vistula Spit and the Hel Spit...
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Mechanism of antifreeze protein functioning and the “anchored clathrate water” concept
PublicationIn liquid water, there is a natural tendency to form aggregates that consist of water molecules linked by hydrogen bonds. Such spontaneously formed aggregates are surrounded by a "sea" of disordered water molecules, with both forms remaining in equilibrium. The process of creating water aggregates also takes place in the solvation water of proteins, but in this case the interactions of water molecules with the protein surface shift...
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Structural, physicochemical and anticancer study of Zn complexes with pyridyl-based thiazolyl-hydrazones
PublicationThiazolyl-hydrazones (THs) exhibit a wide spectrum of biological activity that can be enhanced by complexation with various metal ions. Zn(II) complexes with α-pyridine-1,3-TH ligands may represent an alternative to the standard platinum-based chemotherapeutics. In addition, they show photoluminescence properties and thus can be regarded as multifunctional materials. In this study, we synthesized and characterized three neutral...
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Comparative Analysis of the Coffee and Cocoa Industry By‑Products on the Performance of Polyethylene‑Based Composites
PublicationThe application of plant-based by-products from the food industry as minimally processed functional fillers for polymeric composites is an increasingly popular trend among researchers and manufacturers. While minimizing the preprocessing of lignocellulosic fillers leads to an increase in the sustainability of the overall composite and a decrease of the carbon footprint, filler modification is usually indispensable to obtaining...
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Texture or Linker? Competitive Patterning of Receptor Assembly toward Ultra-Sensitive Impedimetric Detection of Viral Species at Gold-Nanotextured Titanium Surfaces
PublicationIn this work, we study the electrodes with a periodic matrix of gold particles pattered by titanium dimples and modified by 3-mercaptopropionic acid (MPA) followed by CD147 receptor grafting for specific impedimetric detection of SARS-CoV-2 viral spike proteins. The synergistic DFT and MM/MD modeling revealed that MPA adsorption geometries on the Au–Ti surface have preferential and stronger binding patterns through the carboxyl...
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Bioactive hybrid metal-organic framework (MOF)-based nanosensors for optical detection of recombinant SARS-CoV-2 spike antigen
PublicationFast, efficient, and accurate detection of SARS-CoV-2 spike antigen is pivotal to control the spread and reduce themortality of COVID-19. Nevertheless, the sensitivity of available nanobiosensors to detect recombinant SARS-CoV-2 spike antigen seems insufficient. As a proof-of-concept, MOF-5/CoNi2S4 is developed as a low-cost, safe, and bioactive hybrid nanostructure via the one-pot high-gravity protocol. Then, the porphyrin, H2TMP,...
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Wzory kreatywności. Koncepcja modelu prawdopodobieństwa działania kreatywnego jako narzędzie badania procesu twórczego w środowisku miejskim
PublicationWspółczesne koncepcje kształtowania miast, takie jak zrównoważony rozwój, miasto odporne, inteligentne miasto, miasto kreatywne, tworzą obecnie ramy urbanistyki o charakterze jednej uogólnionej idei kształtującej środowisko społeczno-materialne. Kontekstualne ujęcie badań kreatywności opisuje zależności między środowiskiem miejskim a twórczością w mieście kreatywnym. Ujęcie procesualne kreatywności stanowi hic et nunc urbanizmu,...
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Chromatographic behavior of a new hybrid type RP material containing silica bonded 1,3-alternate 25,27-bis-[cyanopropyloxy]-26,28-bis-[3-propyloxy]-calix[4]arene
PublicationA novel 1,3-alternate 25,27-bis-[cyanopropyloxy]-26,28-bis-[3-propyloxy]-calix[4]arene-bonded silica gel stationary phase (CalixPrCN) was prepared and it's structure was confirmed by ATR-FTIR spectroscopy and elemental analysis. The CalixPrCN phase was characterized in terms of their surface coverage, hydrophobic selectivity, aromatic selectivity, shape selectivity, hydrogen bonding capacity, residue metal content, and silanol...
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Modélisation d'ordre non entier des machines synchrones. Modèle fréquentiel non linéaire, identification des paramètres, calcul de la réponse temporelle.
PublicationDans les réseaux d'énergie électrique contemporains, on assiste à une diversification considérable des différentes sources d'énergie. L'énergie produite est transformée par une grande quantité de dispositifs électriques pour être finalement acheminée à diverses installations électriques. Il devient donc primordial d'améliorer les modèles des différents composants électriques afin de pouvoir prévoir les interactions entre eux et...
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On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation
PublicationIn this paper droplet evaporative crystallization of salicylic acid (SA) and acetylsalicylic acid (ASA) crystals on different surfaces, such as glass, polyvinyl alcohol (PVA), and paraffin was studied. The obtained crystals were analyzed using powder X-ray diffraction (PXRD) technique. In order to better understand the effect of the surface on evaporative crystallization, crystals deposited on glass were scraped off. Moreover,...
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MEDIA ARCHITECTURE AND INTERACTIVE ART INSTALLATIONS STIMULATING HUMAN INVOLVEMENT AND ACTIVITIES IN PUBLIC SPACES
PublicationThis paper examines the potential for media architecture and interactive art installations to stimulate human involvement and activities in public spaces. On the basis of theoretical approaches, case studies and interdisciplinary surveys, the paper provides insight into how screens projecting media and interactive installations in city spaces can inspire people to become active on many levels. The research is focused, both on temporary...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Narracje o świeżej traumie. Upamiętnianie ataków terrorystycznych w krajobrazie codziennym miast
PublicationRecent trauma Narratives: commemorating terrorist attacks in Everyday cityscape Contemporary city incidentally becomes a non-accidental target of acts violating the primary sense of security and safety. The fundamental assumptions about so- cial and interpersonal interactions that guarantee social life are severely disturbed. These events, primarily the ones related to terrorist attacks, leave in social memo- ry traces associated...
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THE UNSUSTAINABILITY OF PUBLIC-SECTOR ORGANIZATIONAL NETWORKS: A CASE STUDY OF VOLUNTARY COURT NETWORKS
PublicationPurpose: The purpose of this study is to identify the problem of sustainability of public-sector 12 organizational networks on the example of common courts and what it implies for further 13 research. Methodology: The study used qualitative research tools in the form of structured 14 interviews. Interviews were conducted with 36 presidents and directors of common courts. 15 After conducting and transcribing each interview, their...
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Investigation method of large-volume tire with mobile test rig
PublicationThe goal of this research is to develop the tire test method and mobile tire test rig. The test rig enables measurement of tire properties as stiffness and viscous damping in vertical direction, and tire–ground characteristics on the asphalt rigid surface. The tire-ground characteristics are measured by force and a torque measurement hub. The design, calibration and the algorithm for calculating the forces in the wheel center are...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe 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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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublicationHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Iridium 5d -electron driven superconductivity in ThIr3
PublicationA polycrystalline sample of superconducting ThI r 3 was obtained by arc-melting Th and Ir metals. Powder x-ray diffraction revealed that the compound crystalizes in a rhombohedral crystal structure (R-3m, s.g. #166) with the lattice parameters: a = 5.3394 ( 1 ) Å and c = 26.4228 ( 8 ) Å . Normal and superconducting states were studied by magnetic susceptibility, electrical resistivity, and heat capacity measurements. The results...
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Deep eutectic solvents – A new platform in membrane fabrication and membrane-assisted technologies
PublicationDeep eutectic solvents (DESs) are a new class of solvents that can offset some of the primary drawbacks of typical solvents and ionic liquids (ILs). Since DESs fall into the guidelines of “Twelve Principles of Green Chemistry”, their implementation in several types of applications has exponentially increased over the last years. The usage of DESs has been directed to the designing, manufacture and purification of new materials...
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Up-to-date strategies and future trends towards the extraction and purification of Capsaicin: A comprehensive review
PublicationBackground According to the current need of manufacturing healthier products, food companies are seeking specific biomolecules that may offer additional added value (i.e., biological activities) to the new food formulations. Capsaicin, as the pungent ingredient of chili peppers, has become so far one of the target biomolecules explored since the 1950s. There is evidence demonstrating that capsaicin exhibits important biological...
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Lead In drinking water: Adsorption method and role of zeolitic imidazolate frameworks for its remediation: A review
PublicationDue to various characteristics properties lead(II) metal is utilized in many applications like lead ion batteries, water pipes, ammunition and paints. For this reason, concentration of lead(II) ions in water is increasing days by days which is alarming for water pollution. Water pollution is a major problem worldwide which affects biosphere badly, and causes continuous reduction of accessible sources of fresh water and ground water, available...
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Developing the Urban Blue-Green Infrastructure as a Tool for Urban Air Quality Management
PublicationUrban structure is an important factor that shapes the process of urban ventilation and pollution dispersion. With proper planning of the urban spatial layout, city breathability can be effectively regulated, contributing to urban air quality improvement. This paper investigates the development and current management of urban systems of green and open spaces in four Polish cities: Gda ´nsk, Warsaw, Pozna ´n and Wrocław, with a...
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Deciphering the Molecular Mechanism of Substrate-Induced Assembly of Gold Nanocube Arrays toward an Accelerated Electrocatalytic Effect Employing Heterogeneous Diffusion Field Confinement
PublicationThe complex electrocatalytic performance of gold nanocubes (AuNCs) is the focus of this work. The faceted shapes of AuNCs and the individual assembly processes at the electrode surfaces define the heterogeneous conditions for the purpose of electrocatalytic processes. Topographic and electron imaging demonstrated slightly rounded AuNC (average of 38 nm) assemblies with sizes of ≤1 μm, where the dominating patterns are (111) and...
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Modeling nutrient removal and energy consumption in an advanced activated sludge system under uncertainty
PublicationActivated sludge models are widely used to simulate, optimize and control performance of wastewater treatment plants (WWTP). For simulation of nutrient removal and energy consumption, kinetic parameters would need to be estimated, which requires an extensive measurement campaign. In this study, a novel methodology is proposed for modeling the performance and energy consumption of a biological nutrient removal activated sludge system...