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Wyniki wyszukiwania dla: cosmo-rs
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Application of COSMO-RS-DARE as a Tool for Testing Consistency of Solubility Data: Case of Coumarin in Neat Alcohols
PublikacjaCoumarin is a naturally occurring lactone-type benzopyrone with various applications in the pharmaceutical, food, perfume, and cosmetics industries. This hydrophobic compound is poorly soluble in water but dissolves well in protic organic solvents such as alcohols. Despite the extensive use of coumarin, there are only a few reports documenting its solubility in organic solvents, and some reported data are incongruent, which...
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Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations
PublikacjaIn this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential...
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Acetylated adipate of retrograded starch as RS 3/4 type resistant starch
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INFLUENCE OF CHEMICALLY-MODIFIED POTATO STARCH (RS TYPE 4) ON THE NUTRITIONAL AND PHYSIOLOGICAL INDICES OF RATS
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Explicit solvent repulsive scaling replica exchange molecular dynamics ( RS‐REMD ) in molecular modeling of protein‐glycosaminoglycan complexes
PublikacjaGlycosaminoglcyans (GAGs), linear anionic periodic polysaccharides, are crucial for many biologically relevant functions in the extracellular matrix. By interacting with proteins GAGs mediate processes such as cancer development, cell proliferation and the onset of neurodegenerative diseases. Despite this eminent importance of GAGs, they still represent a limited focus for the computational community in comparison to other classes...
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Łączenie urządzeń wyposażonych w interfejs szeregowy RS-232 z siecią komputerową w oparciu o mikromoduł MMnet02
PublikacjaW artykule przedstawiono strukturę opracowanego i wykonanego układu opartego na platformie mikroserwera MMnet02, który umożliwia nadrzędne sterownie urządzeniami komunikującymi się poprzez interfejs szeregowy RS-232. Jako przykład urządzenia wykorzystanego do sterowania za pośrednictwem sieci komputerowej wykorzystano regulator pogodowy firmy Danfoss, który udostępnia odczyt i możliwość zmiany wybranych parametrów regulacji poprzez...
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Kosmos żywiołów manichejskich we wczesnej poezji Czesława Miłosza [The Cosmos of Manichaean Elements in the Early Poems of Czeslaw Milosz]
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublikacjaDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublikacjaDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures
PublikacjaDapsone is an effective antibacterial drug used to treat a variety of conditions. However, the aqueous solubility of this drug is limited, as is its permeability. This study expands the available solubility data pool for dapsone by measuring its solubility in several pure organic solvents: N-methyl-2-pyrrolidone (CAS: 872-50-4), dimethyl sulfoxide (CAS: 67-68-5), 4-formylmorpholine (CAS: 4394-85-8), tetraethylene pentamine (CAS:...
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Solubility advantage of sulfanilamide and sulfacetamide in natural deep eutectic systems: experimental and theoretical investigations
PublikacjaObjective: The aim of this study was to explore the possibility of using natural deep eutectic solvents (NADES) as solvation media for enhancement of solubility of sulfonamides, as well as gaining some thermodynamic characteristics of the analyzed systems. Significance: Low solubility of many active pharmaceutical ingredients is a well-recognized difficulty in pharmaceutical industry, hence the need for different strategies addressing...
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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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Predicting the critical micelle concentration of aqueous solutions of ionic liquids and other ionic surfactants
PublikacjaNiektóre ciecze jonowe, szczególnie te będące kombinacją organicznego i nieorganicznego jonu, wykazują strukturalne podobieństwo do surfaktantów. Krytyczne stężenie micelizacji jest podstawowym parametrem w chemii powierzchni i nauce o koloidach. Parametr ten został zmierzony dla wielu cieczy jonowych, jednakże ze względu na ogromną ilość możliwych kombinacji anionów i kationów jego eksperymentalny pomiar dla wszystkich struktur...
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Theoretical and Economic Evaluation of Low-Cost Deep Eutectic Solvents for Effective Biogas Upgrading to Bio-Methane
PublikacjaThis paper presents the theoretical screening of 23 low-cost deep eutectic solvents (DESs) as absorbents for effective removal of the main impurities from biogas streams using a conductor-like screening model for real solvents (COSMO-RS). Based on thermodynamic parameters, i.e., the activity coefficient, excess enthalpy, and Henry’s constant, two DESs composed of choline chloride: urea in a 1:2 molar ratio (ChCl:U 1:2), and choline...
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Applicability of phenolic acids as effective enhancers of cocrystals solubility of methylxanthines
PublikacjaApplicability of phenolic acids as potential cocrystal formers for methylxanthine derivatives was analyzed both in terms of cocrystallization probabilities and solubility advantage. The cocrystal formation abilities were evaluated using mixing enthalpy estimated within the conductor like screening model for real solvents (COSMO-RS) framework. The solubility improvement of potential cocrystals was estimated by formulation of the...
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Magnetic superhydrophobic melamine sponges for crude oil removal from water
PublikacjaThis paper proposes the preparation of a new sorbent material based on melamine sponges (MS) with superhydrophobic, superoleophilic, and magnetic properties. This study involved impregnating the surface of commercially available MS with eco-friendly deep eutectic solvents (DES) and Fe3O4 nanoparticles. The DES selection was based on the screening of 105 eutectic mixtures using COSMO-RS modeling. Other parameters affecting the efficiency...
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Exploration of the Solubility Hyperspace of Selected Active Pharmaceutical Ingredients in Choline- and Betaine-Based Deep Eutectic Solvents: Machine Learning Modeling and Experimental Validation
PublikacjaDeep eutectic solvents (DESs) are popular green media used for various industrial, pharmaceutical, and biomedical applications. However, the possible compositions of eutectic systems are so numerous that it is impossible to study all of them experimentally. To remedy this limitation, the solubility landscape of selected active pharmaceutical ingredients (APIs) in choline chloride- and betaine-based deep eutectic solvents was...
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Removal of Siloxanes from Model Biogas by Means of Deep Eutectic Solvents in Absorption Process
PublikacjaThe paper presents the screening of 20 deep eutectic solvents (DESs) composed of tetrapropylammonium bromide (TPABr) and glycols in various molar ratios, and 6 conventional solvents as absorbents for removal of siloxanes from model biogas stream. The screening was achieved using the conductor-like screening model for real solvents (COSMO-RS) based on the comparison of siloxane solubility in DESs. For the DES which was characterized...
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Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures
PublikacjaDeep eutectic solvents have quickly attracted the attention of researchers because they better meet the requirements of green chemistry and thus have the potential to replace conventional hazardous organic solvents in some areas. To better understand the nature of these mixtures, as well as expand the possibilities of their use in different industries, a detailed examination of their physical properties, such as density, viscosity,...
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Multi-domain and Context-Aware Recommendations Using Contextual Ontological User Profile
PublikacjaRecommender Systems (RS) became popular tools in many Web services like Netflix, Amazon, or YouTube, because they help a~user to avoid an information overload problem. One of the types of RS are Context-Aware RS (CARS) which exploit contextual information to provide more adequate recommendations. Cross-Domain RS (CDRS) were created as a response to the data sparsity problem which occurs when only few users can provide reviews or...
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New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide
PublikacjaNew protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive...
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Deep eutectic solvents – Ideal solution for clean air or hidden danger?
PublikacjaThe industrial sector is one of the fastest-growing sources of greenhouse gases, due to its excessive energy consumption to meet the rapidly growing demand for energy-intensive products. The use of deep eutectic solvents (DESs) has been studied extensively in order to cope with these harmful gases, but their usage can be an issue in respect to ecological reasons. Do deep eutectic solvents harm the atmosphere? Yes, these solvents...
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Tuning Ferulic Acid Solubility in Choline-Chloride- and Betaine-Based Deep Eutectic Solvents: Experimental Determination and Machine Learning Modeling
PublikacjaDeep eutectic solvents (DES) represent a promising class of green solvents, offering particular utility in the extraction and development of new formulations of natural compounds such as ferulic acid (FA). The experimental phase of the study undertook a systematic investigation of the solubility of FA in DES, comprising choline chloride or betaine as hydrogen bond acceptors and six different polyols as hydrogen bond donors....
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublikacjaEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublikacjaIn 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
PublikacjaIn 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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Solubility Characteristics of Acetaminophen and Phenacetin in Binary Mixtures of Aqueous Organic Solvents: Experimental and Deep Machine Learning Screening of Green Dissolution Media
PublikacjaThe solubility of active pharmaceutical ingredients is a mandatory physicochemical characteristic in pharmaceutical practice. However, the number of potential solvents and their mixtures prevents direct measurements of all possible combinations for finding environmentally friendly, operational and cost-effective solubilizers. That is why support from theoretical screening seems to be valuable. Here, a collection of acetaminophen...
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Green monoterpenes based deep eutectic solvents for effective BTEX absorption from biogas
PublikacjaThe combustion of biogas which contains significant amounts of monoaromatic hydrocarbons, i.e. benzene, ethylbenzene, toluene, and xylene (BTEX) can cause many technological, environmental, and health problems. Therefore, in these studies, a new physical absorption method based on deep eutectic solvents (DES) consisting of monoterpenes and carboxylic acids was developed for BTEX removal. A total of 39 DES were synthesized, of which...
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Analysis of the Surface Stereometry of Alloyed Austenitic Steel after Fibre Laser Cutting using Confocal Microscopy
PublikacjaThe paper extends the concept of cut edge quality and examines the fibre laser cutting process. A Prima Power Platino Fiber Evo device with a reference speed (RS) of 3500 mm/min was used for laser cutting. In order to analyse the influence of the laser cutting speed on the cut edge quality of X5CrNi18-10 stainless steel sheets, macroscopic studies were conducted on a stereoscopic microscope and surface stereometry on a confocal...
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New Carvone-Based Deep Eutectic Solvents for Siloxanes Capture from Biogas
PublikacjaDuring biogas combustion, siloxanes form deposits of SiO2 on engine components, thus shortening the lifespan of the installation. Therefore, the development of new methods for the purification of biogas is receiving increasing attention. One of the most effective methods is physical absorption with the use of appropriate solvents. According to the principles of green engineering, solvents should be biodegradable, non-toxic, and...
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Magnetic deep eutectic solvents as efficient media for extraction of furfural and 5-hydroxymethylfurfural from aqueous samples
PublikacjaThe extraction of furfural (FF) and 5-hydroxymethylfurfural (HMF) from hydrolysates is currently one of the main challenges in bio-refinery. In this work, the separation of FF and HMF from the aqueous phase was carried out using a new type of green solvents – Magnetic Deep Eutectic Solvents (MDES). A conductor-like screening model for realistic solvents (COSMO-RS) was used for the preselection of 400 MDES. MDES which exhibit the...
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Exploring the cocrystallization potential of urea and benzamide
PublikacjaThe cocrystallization landscape of benzamide and urea interacting with aliphatic and aromatic carboxylic acids was studied both experimentally and theoretically. Ten new cocrystals of benzamide were synthesized using an oriented samples approach via a fast dropped evaporation technique. Information about types of known bi-component cocrystals augmented with knowledge of simple binary eutectic mixtures was used for the analysis...
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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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Lignocellulosic waste biosorbents infused with deep eutectic solvents for biogas desulfurization
PublikacjaThis paper introduces an innovative method for treating biogas streams, employing lignocellulosic biosorbents infused with environmentally friendly solvents known as deep eutectic solvents (DES). The primary focus of this study was the elimination of volatile organosulfur compounds (VSCs) from model biogas. Biosorbents, including energetic poplar wood, antipka tree, corncobs, and beech wood, were used, each with varying levels...
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Superhydrophobic and superoleophilic melamine sponges impregnated with deep eutectic solvents for oil spill cleanup
PublikacjaThe extensive extraction of oil from the bottom of seas and oceans and its transportation by tankers increase the risk of potential environmental disasters associated with hydrocarbon fractions entering water reservoirs. Therefore, this paper presents the preparation of a simple impregnation of a melamine sponge with deep eutectic solvents (DES), which can be obtained from natural sources, including coconut oil, palm kernel oil,...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublikacjaSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Superhydrophobic sponges based on green deep eutectic solvents for spill oil removal from water
PublikacjaThe paper described a new method for crude oil-water separation by means of superhydrophobic melamine sponges impregnated by deep eutectic solvents (MS-DES). Due to the numerous potential of two-component DES formation, simple and quick screening of 156 non-ionic deep eutectic solvents using COSMO-RS (Conductor-like Screening Model for Real Solvents) computational model was used. DES which were characterized by high solubility...
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Complexes of manganese(II) tri-tert-butoxysilanethiolate with chelating N-donor ligands.
PublikacjaTri-tert-butoksysilanotiolan manganu(II) jest związkiem wrażliwym i rozkładającym się w warunkach atmosferycznych. Z tego względu synteza jego pochodnych z chelatującymi zasadami heterocyklicznymi takimi jak 1,10-fenantrolinaza czy 2,2'-bipirydyl wydawał się dogodną metodą otrzymania bardziej stabilnych układów. Otrzymane w ten sposób krystaliczne proszki wykazują znacznie wyższą stabilność temperaturową, możliwe jest więc przechowywanie...
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Formulation of Time-Fractional Electrodynamics Based on Riemann-Silberstein Vector
PublikacjaIn this paper, the formulation of time-fractional (TF) electrodynamics is derived based on the Riemann-Silberstein (RS) vector. With the use of this vector and fractional-order derivatives, one can write TF Maxwell’s equations in a compact form, which allows for modelling of energy dissipation and dynamics of electromagnetic systems with memory. Therefore, we formulate TF Maxwell’s equations using the RS vector and analyse their...
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Multi-Criteria Knowledge-Based Recommender System for Decision Support in Complex Business Processes
PublikacjaIn this paper, we present a concept of a multi-criteria knowledge-based Recommender System (RS) designed to provide decision support in complex business process (BP) scenarios. The developed approach is based on the knowledge aspects of Stylistic Patterns, Business Sentiment and Decision-Making Logic extracted from the BP unstructured texts. This knowledge serves as an input for a multi-criteria RS algorithm. The output is prediction...
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Efficient Extraction of Fermentation Inhibitors by Means of Green Hydrophobic Deep Eutectic Solvents
PublikacjaThe methods for hydrogen yield efficiency improvements, the gaseous stream purification in gaseous biofuels generation, and the biomass pretreatment are considered as the main trends in research devoted to gaseous biofuel production. The environmental aspect related to the liquid stream purification arises. Moreover, the management of post-fermentation broth with the application of various biorefining techniques gains importance....
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Experimental and Theoretical Insights into the Intermolecular Interactions in Saturated Systems of Dapsone in Conventional and Deep Eutectic Solvents
PublikacjaSolubility is not only a crucial physicochemical property for laboratory practice but also provides valuable insight into the mechanism of saturated system organization, as a measure of the interplay between various intermolecular interactions. The importance of these data cannot be overstated, particularly when dealing with active pharmaceutical ingredients (APIs), such as dapsone. It is a commonly used anti-inflammatory and...
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Patterned protein microarrays for bacterial detection. Langmuir**2003 vol.19 s. 436-439, 5 rys. bibliogr. 25 poz. Specyficzne mikroukłady protein do wykrywania bakterii.
PublikacjaSkonstruowano i przetestowano specyficzne mikroukłady przeciwciał selektyw-nie wiążących bakterie. Otrzymane układy umożliwiają wykrywanie bakterii E.coli0157:H7 oraz Renibacterium salmoninarum (RS). Matryce wytworzono techni-ką nadruku mikrokontaktów (ćCP). Charakterystykę układów uzyskano stosującmikroskopię skaningową (SPM). Ustalono, że selektywność otrzymanych układówobniża się podczas ekspozycji na bakterie niespecyficzne.
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New examples of N^(+)-H···^(-)S hydrogen bonds: Synthesis and X-ray study of selected secondary ammonium tri-tert-butoxysilanethiolates
PublikacjaTri-tert-butoksysilanotiol reagując z aminami drugorzędowymi: Et2NH, morfoliną, dicykloheksyloaminą i 2,2,4,4-tetrametylopiperydyną daje odpowiednie sole amoniowe. Jak wykazują rentgenowskie badania strukturalne wszystkie te związki tworzą w ciele stałym jednostki dimeryczne {RS(-), R'NH2(+)}2, powiązane wiązaniami wodorowymi typu: N(+)-H···(-)S.
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Synteza, właściwości i zastosowanie nowych (bio)degradowalnych poliestrouretanów.
PublikacjaArtykuł stanowi przegląd literaturowy dotyczący badań nad syntezą i wybranymi właściwościami dwóch grup nowych (bio)degradowalnych poliestrouretanów. W skłąd jednego z nich wchodzi polilaktyd (PLA) a drugiego alifatyczno-aromatyczny kopolimer poli[(tereftalanu-1,4-butylenu-co-(adypinianu 1,4-butylenu)] (BTA) i/lub ataktyczny poli(RS]-3-hydroksymaślan (a-PHB).
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A study of chirality in bis(1,2-dimethoxyethane-κ^2 O,O')sodium bis(tri-tert-butoxysilanethiolato-κ2O,S)sodate
PublikacjaPraca prezentuje analizę samoorganizacji związku kompleksowego z prostszych jonów na przykładzie silanotiolanosodanu bis(dimetoksyetan)sodu. Stwierdzono, że w anionie (RS)2Na- obie grupy tri-tert-butoksysilanotiolanowe mają tę samą skręcalność - obie (P) lub obie (M). Zjawisko to występuje we wszystkich znanych sodanach i litanach zawierających grupę (tert-BuO)3SiS.
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Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach
PublikacjaBackground. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive...
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Implementacja i badanie interfejsu zapewniającego współpracę radiostacji lotniczej z cyfrową magistralą pokładową ARINC 429
PublikacjaW artykule przedstawiono budowę i działanie interfejsu umożliwiającego współpracę radiostacji lotniczej typu RS-6113-2-C2M firmy Unimor Radiocom z cyfrową magistralą pokładową ARINC 429. Dodatkowo zaprojektowano i wykonano własny symulator komputera pokładowego, którego budowa oparta jest na wspomnianym interfejsie. Zaproponowane innowacyjne rozwiązania są pierwszymi tego typu urządzeniami wykonanymi na potrzeby prowadzonych...
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System optoelektroniczny do kontroli procesów μPA CVD
PublikacjaPrzedstawiono prototyp optoelektronicznego systemu do monitorowania in-situ procesu CVD, wspomaganych plazmą mikrofalową. System składa się z układu optycznej spektroskopii emisyjnej OES oraz specjalizowanego spektroskopu ramanowskiego RS. Umożliwia on równoczesne monitorowanie składu plazmy oraz określanie dynamiki wzrostu i zawartości defektów warstwy. Przedstawiono wyniki badań przebiegu procesu wytwarzania warstw diamentopodobnych...
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A New Approach to Assess Quality of Motion in Functional Task of Upper Limb in Duchenne Muscular Dystrophy
Publikacja(1) Background: This study presents a new method for the motion quantitative analysis of Duchenne muscular dystrophy patients (DMD) performing functional tasks in clinical conditions. (2) Methods: An experimental study was designed to define how different levels of external mass (light and heavy) influence the performance of the upper limbs of a tested DMD and reference subject (RS) during horizontal movements (level of the waist)...