Wyniki wyszukiwania dla: HYDRATION, NONCOVALENT INTERACTIONS, UREA, MACROMOLECULES,WATER
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Solvent Screening for Solubility Enhancement of Theophylline in Neat, Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning
PublikacjaTheophylline, a typical representative of active pharmaceutical ingredients, was selected to study the characteristics of experimental and theoretical solubility measured at 25 °C in a broad range of solvents, including neat, binary mixtures and ternary natural deep eutectics (NADES) prepared with choline chloride, polyols and water. There was a strong synergistic effect of organic solvents mixed with water, and among the experimentally...
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublikacjaDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
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Sustainable utilization of copper post-flotation waste in cement composites
PublikacjaThe current way of managing the copper ore flotation waste is by placing it in waste neutralization facilities. However, flotation waste has great potential in application in cement composites. The article presents the detailed characteristics of post-flotation waste (PFW) and three types of cements: CEM I, CEM II/B-V, and CEM III/A, 42.5 MPa class. The post-flotation waste added for 20% of the cement mass increase the water demand...
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Karol Grębowski dr inż.
OsobyKarol Grębowski (dr inż.) pracuje jako adiunkt w Katedrze Technicznych Podstaw Projektowania Architektonicznego na Wydziale Architektury Politechniki Gdańskiej. Jego badania naukowe dotyczą zjawisk szybkozmiennych zachodzących podczas drgań konstrukcji budowlanych, obiektów mostowych (trzęsienia ziemi) oraz badania w zakresie metodologii projektowania budynków stanowiących system ochrony pasywnej (SOP) odpornych na uderzenia pojazdów...
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π-Conjugated Donor-acceptor Polyelectrolytes: Toward Artificial Photosynthesis
PublikacjaGreat advances have been made in the development of conjugated polyelectrolytes (CPEs), which provide tunable properties including water solubility and processability, main-chain exciton and charge transport, variable energy light absorption and fluorescence, non-covalent interactions, and formation of tertiary structures via self-assembly.[1] These characteristics allow CPEs to be considered for use in various optoelectronic applications,...
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Design and Application of Magnetic Photocatalysts for Water Treatment. The Effect of Particle Charge on Surface
PublikacjaCore-interlayer-shell Fe3O4/SiO2/TiO2, CoFe2O4/SiO2/TiO2 and BaFe12O19/SiO2/TiO2 magnetic photocatalysts were obtained. A water-in-oil microemulsion system with suitable surfactants was used for functionalization of the magnetic core with silica interlayer and TiO2-based photocatalyst. Uncoated and coated particles were characterized by electrophoretic meaurements, X-ray diffractometry (XRD), scanning electron microscopy (SEM),...
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Starch-clay nanocomposite films
PublikacjaStarch is a natural polymer which, due to its renewability, biodegrability, availability and a relatively low cost, has a high potential for applications in biodegradable materials. However, because of its hydrophilic nature, the number of commercially available starch-based products is still limited. Recently, starch-based nanocomposites with the addition of clay minerals as nanofillers have given rise to large-scale improvements...
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Bioaccumulation of metals in tissues of marine animals, Part II - metal concentrations in animal tissues
PublikacjaThe bioaccumulation of metals in an animal depends on a multitude of factors: biotic ones, like its body dimensions and mass, age, sex, diet, metabolism and position in the trophic web, as well as abiotic ones such as the distribution of metals in its environment, the salinity, temperature and pH of the water, habitat type, interactions with other metals. But it is diet that has the greatest influence on the accumulation of metals...
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The effect of high pressure and subzero temperature on gelation of washed cod and salmon meat
PublikacjaThe objective of the present work is to examine the infl uence of pressure up to 193 MPa at subzero temperature (without freezing of water) on myofi brillar proteins of salmon and cod meat and on the properties of gels obtained from washed mince of these fi sh. The solubility of proteins from myofi brils of cod and salmon meat suspended in 100 mM KCl solution increased aft er treating the samples with pressure above 60 MPa. The...
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Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions
PublikacjaBackground. Dapsone (DAP) is an anti-inflammatory and antimicrobial active pharmaceutical ingredient used to treat, e.g., AIDS-related diseases. However, low solubility is a feature hampering its efficient use. Objectives. First, deep eutectic solvents...
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Bis(ammonium) Zoledronate Dihydrate
PublikacjaNeutralization of 2-(1-imidazole)-1-hydroxyl-1,1`-ethylidenediphosphonic acid (zoledronic acid) by an excess of ammonia yielded bis(ammonium) zoledronate dihydrate, {C5H8N2O7P2 2−, 2(H4N+), 2(H2O)}. The product is readily soluble in water and forms monocrystals for which the X-ray structural analysis was carried out. The zoledronic anion is of double negative charge due to deprotonation of three P–OH groups and protonation of the...
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Retention modeling of some saccharides separated on an amino column.
PublikacjaUsing an amino column (Supelcosil LC-NH2) and different mixtures of acetonitrile-water, quantitative structure-retention relationship models are discussed. These models are based on computed molecular descriptors representing numerically structured features of some saccharides. The obtained results are underlining the lipophilicity/hydrophilicity balance, and how this is controlling the separation of the saccharides. The resulting...
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Comparison of classical and modern approach of determination of highly polar compounds by High Performance Liquid Chromatography coupled with Tandem Mass Spectrometry
PublikacjaAbstract: Sugars and sugar alcohols are known as highly polar compounds. Four analytes were taken into consideration for comparison of classical and modern approach of separation of highly polar substances. Mannitol was chosen as an example of simple sugar alcohol, sucrose and lactulose as examples of disaccharides and structural isomers, raffinose as an example of complex trisaccharide. Raffinose was also used as internal standard...
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Diurnal variability of atmospheric water vapour, precipitation and cloud top temperature across the global tropics derived from satellite observations and GNSS technique
PublikacjaThe diurnal cycle of convection plays an important role in clouds and water vapour distribution across the global tropics. In this study, we utilize integrated moisture derived from the global navigation satellite system (GNSS), satellite precipitation estimates from TRMM and merged infrared dataset to investigate links between variability in tropospheric moisture, clouds development and precipitation at a diurnal time scale. Over...
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Wettability of shale rock as an indicator of fracturing fluid composition
PublikacjaShales have become one of the main unconventional gas resources in the world. However, physicochemical properties of rocks are still at the center of research. There have been conducted major researches in wettability of shales by fluids and advances in understanding and control of shale rock wettability. Also influence of interfacial phenomena on a production capacity of reservoirs have been made. The aim of this study is to find...
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Bioactive polyurethanes applied as a surgical implants
PublikacjaSynthetic materials are applied in many branches of the industry, i.a. in medicine as a casing of apparatus, elements of artificial organs (hearts, blood vessels), catheters, wound healings, intra aortic balloons, mammary implants to mention but a few. Polymeric material used in such applications must be distinguished by a good biocompatybility. Since many years extensive research are employed to develop a new polymers that can...
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Selectivity Tuning by Natural Deep Eutectic Solvents (NADESs) for Extraction of Bioactive Compounds from Cytinus hypocistis—Studies of Antioxidative, Enzyme-Inhibitive Properties and LC-MS Profiles
PublikacjaIn the present study, the extracts of Cytinus hypocistis (L.) L using both traditional solvents (hexane, ethyl acetate, dichloromethane, ethanol, ethanol/water, and water) and natural deep eutectic solvents (NADESs) were investigated in terms of their total polyphenolic contents and antioxidant and enzyme-inhibitive properties. The extracts were found to possess total phenolic and total flavonoid contents in the ranges of 26.47–186.13...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublikacjaChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
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Effect of chemical structure on complexation efficiency of aromatic drugs with cyclodextrins: The example of dibenzazepine derivatives
PublikacjaIt is widely believed that the hydrophobic effect governs the binding of guest molecules to cyclodextrins (CDs). However, it is also known that high hydrophobicity of guest molecules does not always translate to the formation of stable inclusion complexes with CDs. Indeed, a plethora of other factors can play a role in the efficiency of guest–CD interactions, rendering structure-based prediction of the complexation efficiency with...