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Wyniki wyszukiwania dla: APPARENT MOLAR VOLUME APPARENT MOLAR COMPRESSIBILITY MOLECULAR DYNAMICS AMINO ACID IONIC LIQUIDS MORPHOLINIUM IONIC LIQUIDS WATER
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Determination of the theoretical and actual working volume of a hydraulic motor
PublikacjaA new methodology of determination of the theoretical and actual working volume of a hydraulic motor based on the characteristics of the delivered flow rate into hydraulic motor vs. the rotational speed at a constant pressure drop in the working chambers is described in this paper. A new method of describing the delivered flow rate into a motor per one shaft revolution as a nonlinear function of the pressure drop in the motor working...
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Mixed ionic polaron transport and rapid crystallization in (Bi, Pb)-Sr-Ca-Cu-O glass.
PublikacjaPrzedstawiono rezultaty pomiarów zmiennoprądowego przewodnictwa elektrycznego w szkłach (Bi,Pb)-Sr-Ca-Cu-O. Zaobserwowano dwa mechanizmy przewodnictwa.Zaproponowano hopping małych polaronów i dyfuzję jonów Cu(I) jako mechanizmy przewodnictwa.
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On the reaction of bis(phosphothioyl)disulfanes with hydroxamic acids, part I: Ionic versus radical reaction pathways
PublikacjaReaktywność disulfanów bisfosforotiowych jest mało poznana. Wiadomo, że wykazują one aktywność pestycydową związaną z inhibicją acetylocholinesterazy. Z kolei, kwasy hydroksamowe stosuje się jako efektywne środki do detoksykacji trucizn fosforoorganicznych. Zbadano reakcje soli kwasów benzohydroksamowych z elektrofilowymi disulfanami bisfosfonotiowymi. Badania prowadzono z użyciem disulfanów bisfosforo-, bisfosfono- i bisfosfinotiowych....
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The usefulness of ascorbic acid degradation to analyze the effectiveness of water filtration in household water filter jugs
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Molecular mobility of water protons under interaction with chemically modified starches. DSC and HMR-relaxation investigations
PublikacjaThe change of water protons mobility in the system chemically modified starches – water were investigated by DSC and NMR-relaxation methods. The amount of unfrozen water at subzero temperature as well as additional unfrozen water which appears after gelatinization have lower values for chemically modified starches in comparison with the native starch. The proton spin-spin relaxation time Т2 for chemically modified starch samples,...
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Studies of the Interaction Dynamics in Albumin-Chondroitin Sulfate Systems by Recurrence Method
PublikacjaThe physicochemical basis of lubrication of articular cartilage is still not fully understood. However, the synergy between components of the synovial fluid can be a crucial factor that could explain this phenomenon. This work presents a nonlinear data analysis technique named the recurrence method, applied to the system involving two components of synovial fluid: albumin and chondroitin sulfate (CS) immersed in a water environment....
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TMSCl Promoted Acylation of Amines with 5-(α-amino- α'-hydroxy)methylene Meldrum's Acids - Elucidation of Mechanism.
PublikacjaRecently we have observed accelerating influence of trimethyl silyl chloride addition on the rate of the reactions of 5-(α-amino- α'-hydroxy)methylene Meldrum's Acids with amines, particularly in the case of highly basic amines. However the nature of the aforementioned process remain unexplained. In proposed communication we wish to report insightful elucidation of this mechanism. The reaction under investigation involves simply...
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Implicit versus explicit finite volume schemes for extreme, free surface water flow modelling.
PublikacjaPrzedstawiono jeden jawny i trzy niejawne schematy metody objętości skończonych. Porównano własności tych schematów oraz oceniono możliwości ich stosowania do modelowania gwałtownych przepływów w kanałach otwartych. Zaproponowano modyfikację schematu niejawnego. Poprawiony schemat może być stosowany do obliczeń przepływu szybkozmiennego w kanałach otwartych i w sieciach kanalizacyjnych.
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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublikacjaA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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Synthesis of conjugates of amino-combretastatin with tuftsin derivatives as potential anticancer agents
PublikacjaOpisano syntezę nowych koniugatów 3'-N-(tuftsyno lub retro-tuftsyno)-amino-kombretastatyny jako potencjalnych związków przeciw-nowotworowych. Do syntezy amino-kombretastatyny (amino-CA-4) wykorzystano reakację Wittiga a koniugatów metodę DPPA. Mamy nadzieję, że połączenie pochodnych tuftsyny z amino-CA-4 wpłynie na polepszenie właściwości terapeutycznych CA-4.
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Molecular Umbrella as A Nanocarrier for Antifungals
PublikacjaA molecular umbrella composed of two O‐sulfated cholic acid residues was applied for the construction of conjugates with cispentacin, containing a “trimethyl lock” (TML) or o‐dithiobenzylcarbamoyl moiety as a cleavable linker. Three out of five conjugates demonstrated antifungal in vitro activity against C. albicans and C. glabrata but not against C. krusei, with MIC90 values in the 0.22–0.99 mM range and were not hemolytic. Antifungal...
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Molecular modelling of amphotericin B-ergosterol primary complex in water
PublikacjaBadano właściwości pierwotnego kompleksu amfoterycyny B z ergosterolem przy pomocy symulacji dynamiki molekularnej. Otrzymane w wyniku naszych symulacji rezultaty słabo odpowiadają postulowanym przez innych autorów modelom kompleksu antybiotyk-sterol. Z drugiej strony uzyskane geometrie nie są sprzeczne z wynikami eksperymentów biofizycznych dotyczących powstawania kompleksów w wodzie i w środowisku wodno-alkoholowym.
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PF5 and PCl5 interacting with water – Comparative study at the molecular level
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Preparation of Pseudopeptides Building Blocks with Retro-Thioamide Bond Mediated via Thiocarbamoyl Meldrum's Acid
PublikacjaAn easy and efficient synthesis of pseudo tripeptide containing a thiomalonamide moiety was developed. Isothiocyanate derivatives of amino acids react smoothly with 2,2-dimethyl-1,3-dioxane-4,6-dione yielding new thiocarbamoyl Meldrum's acids. Thermal decomposition of this new Meldrum's acid derivatives generate thiocarbamoyl ketenes, which acylate amino acid esters to give pseudo tripeptides.
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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Optimization of the System for Determining the Volume of Tissue Needed for Breast Reconstruction
PublikacjaThis article presents techniques for reconstructing surfaces and volume calculations using a point cloud generated from 3D imaging. The main objective of this article was to optimize the voxel size for the most accurate representation of the surface of the female breast. We experimented with different methods for determining volume using images from the Intel D435i camera. In addition, we designed application and measurement station...
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Robust Monitoring of Water Quality in Drinking Water Distribution System
PublikacjaThe paper develops a novel open loop set bounded observer for robust estimation of water quality in DWDS based on the advanced nonlinear quality dynamics model including disinfections by-products (DBPs). The observer utilises a cooperativeness of the quality dynamics model and is computationally efficient, hence applicable to on-line quality monitoring. The simulation results illustrate its good and sustainable performance.
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The influence of water and mineral oil on volumetric losses in a hydraulic motor
PublikacjaIn this paper volumetric losses in hydraulic motor supplied with water and mineral oil (two liquids having significantly different viscosity and lubricating properties) are described and comparison. The experimental tests were conducted using an innovative hydraulic satellite motor, that is dedicated to work with different liquid, including water. The sources of leaks in this motor are characterized and described also. On this...
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Co-crystal formation between 2-amino-4,6-dimethylpyrimidine and new p-xylylene-bis(thioacetic) acid
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Localization of key amino acid residues in the dominant conformational epitopes on thyroid peroxidase recognized by mouse monoclonal antibodies
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Correlated Particle Motion and THz Spectral Response of Supercritical Water
PublikacjaMolecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to ambient conditions. The strongly perturbed H-bond network of water at supercritical conditions allows for considerable translationaland rotational freedom of individual molecules. These changes give rise to substantially different infrared spectra and...
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Reference Electrodes with Ionic Liquid Salt Bridge: When Will These Innovative Novel Reference Electrodes Gain Broad Acceptance?
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Combining tight-binding and molecular dynamics methods to model the behaviour of metals in the plastic regime
PublikacjaOpisujemy zastosowanie metody dwuskalowej (kwantowo-klasycznej) w zastosowaniu do metali. Region energetycznie najważniejszy jest traktowany kwantowo, podczas gdy reszta układu jest traktowana klasycznie. Wprowadzamy własną implementację metody oraz przedstawiamy uzyskane wyniki dla metali.
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Natural deep eutectic solvent based ultrasound assisted liquid-liquid micro-extraction method for methyl violet dye determination in contaminated river water
PublikacjaSimple and green natural deep eutectic solvent (NADES) based ultrasound assisted liquid-liquid micro-extraction (UA-LLME) method was developed for extraction and determination of methyl violet dye in contaminated river water samples using UV/Vis spectrophotometry. Choline chloride - decanoic acid based natural deep eutectic solvent was used for extraction. Important analytical parameters like pH, deep eutectic solvent volume/phase...
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Determination of carbamazepine in urine and water samples using amino-functionalized metal–organic framework as sorbent
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Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
PublikacjaThe interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RM β CD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used—Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (DH), the entropy (DS) and the Gibbs free energy (DG) of binding for the examined system. Moreover, the stoichiometry coefficient...
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New chromogenic substrates of human neutrophil cathepsin G containing non-natural aromatic amino acid residues in position P1 selected by combinatorial chemistry methods
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Degradation of 1,4-dioxane by sono-activated persulfates for water and wastewater treatment applications
PublikacjaThis paper presents a hybrid advanced oxidation process (AOP) based on sonocavitational activation of persulfate (PS) for degradation of 1,4-dioxane during wastewater treatment. Application of sono-cavitation effectively convert PS to radical species demonstrating synergistic effect by increasing the reaction rate and reducing the required energy for activation. It is economically feasible and deployed alternative to the direct...
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"3D-Breast System for Determining the Volume of Tissue Needed for Breast Reconstruction"
PublikacjaThis article presents methods for surface reconstruction and volume determination based on the point cloud created by 3D imaging. Such a system would be used to accurately estimate breast volume in patients classified for breast reconstruction surgery at plastic surgery centers. To develop such a system, various methods of determining volume, based on images from the Intel D435i camera, were tested. In addition, an application...
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 3. Calculation and Parameterization of the Potentials of Mean Force of Pairs of Identical Hydrophobic Side Chains
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublikacjaPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures
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Electrochemical, theoretical and surface physicochemical studies of the alkaline copper corrosion inhibition by newly synthesized molecular complexes of benzenediamine and tetraamine with π acceptor
PublikacjaTwo charge transfer complexes, namely [(BDAH)+(PA−)] CT1 [(BTAH)2+(PA−)2] and CT2 (BDAH = 1,2-benzenediamine, BTAH = 1,2,4,5-benzenetetramine, and PA− = 2,4,6-trinitrophenolate), were synthesized and fully characterized using various spectroscopic techniques. CT1 and CT2 were tested as inhibitors to effectively control the uniform and anodic corrosion processes of copper in an alkaline electrolyte (1.0 M KOH) using various electrochemical...
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Effect of temperature and composition on physical properties of deep eutectic solvents based on 2-(methylamino)ethanol – measurement and prediction
PublikacjaNovel deep eutectic solvents were synthesized using 2-(methylamino)ethanol as hydrogen bond donor with tetrabutylammonium bromide or tetrabutylammonium chloride or tetraethylammonium chloride as hydrogen bond acceptors. Mixtures were prepared at different molar ratios of 1:6, 1:8 and 1:10 salt to alkanolamine and then Fourier Transform Infrared Spectroscopy measurements were performed to confirm hydrogen bonds interactions between...
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Microstructural behavior of water-in-oil emulsions stabilized by fatty acid esters of propylene glycol and zinc fatty acid salts
PublikacjaZbadano wpływ składu emulgatorów acylopropylenoglikolowych, modyfikowanych mydłami cynku, na charakter przemian strukturalnych jakim ulegają emulsje W/O stabilizowane przez takie emulgatory. Badano zarówno etap emulgowania jak i mikrostrukturę oraz właściwości reologiczne otrzymanych emulsji.
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublikacjaThe article presents the results of a computational fluid dynamics (CFD) analysis of gas-liquid multiphase flow. The simulation was conducted using CFD code and the Euler–Euler approach. The presented study relates to the non–reactive, steady-state, turbulent flow of water and carbon dioxide mixture in a 3D pipe. Separation phenomenon between phases is observed. The solution was obtained using a mixture model. Different values...
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Influence of Soft Soil Samples Quality on the Compressibility and Undrained Shear Strength – Seven Lessons Learned From the Vistula Marshlands
PublikacjaThis technical article presents the influence of sample quality on the compressibility parameters and undrained shear strength ( c u ) of soft soils from the Vistula Marshlands. The analysis covers: (1) quality of soft soil according to three criteria: void ratio (Δ e / e 0 index), volumetric strain (Δ ɛ v ) and C r / C c ratio; (2) influence of storage time on quality; (3) influence of sample quality on undrained shear strength...
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Hybrid cross-linked chitosan/protonated-proline:glucose DES membranes with superior pervaporation performance for ethanol dehydration
PublikacjaThis work explores a protonated L-proline:glucose (molar ratio 5:1) deep eutectic solvent (DES) in fabricating biopolymer membranes utilizing chitosan (CS). Initially, the miscibility of CS and DES to prepare homogeneous dense blend membranes has been investigated. Different techniques, such as scanning electron microscopy, contact angle (CA), atomic force microscopy (AFM), Fourier transformed infrared spectroscopy (FTIR) and swelling...
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Hydroperoxyl radical and formic acid formation from common DNA stabilizers upon low energy electron attachment
Publikacja2-Amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) and ethylenediaminetetraacetic acid (EDTA) are key components of biological buffers and are frequently used as DNA stabilizers in irradiation studies. Such surface or liquid phase studies are done with the aim to understand the fundamental mechanisms of DNA radiation damage and to improve cancer radiotherapy. When ionizing radiation is used, abundant secondary electrons are formed...
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Water treatment by H2O2 and/or UV affects carbon nanotube (CNT) properties and fate in water and tannic acid solution
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3D-Breast System for Determining the Volume of Tissue Needed for Breast Reconstruction
Publikacja3D imaging systems can be used to effectively determine breast volumes for surgical applications. This article presents methods for surface reconstruction and volume determination based on the point cloud created by 3D imaging. Such a system would be used to accurately estimate breast volume in patients classified for breast reconstruction surgery at plastic surgery centers. To develop such a system, various methods of determining...
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Molecular modeling of amphotericin B - ergosterol primary complex in water II
PublikacjaPrezentowane badania dotyczą oddziaływania antybiotyku polienowego anfoterycyny B (AmB) i ergosterolu (ERG) (typowego sterolu błonowego komórek grzybowych) na poziomie molekularnym. W odróżnieniu od badanego poprzednio kompleksu binarnego analizowany obecnie kompleks AnB/ERG/AmB charakteryzuje się zdecydowanie wiekszą stabilnością i wzglednie sztywną, sandwiczową geometrią. Za trwałość i geometrie kompleksu odpowiedzialne są oddziaływania...
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An influence of molecular weight, deacetylation degree of chitosan xerogels on their antimicrobial activity and cytotoxicity. Comparison of chitosan materials obtained using lactic acid and CO2 saturation.
PublikacjaThis paper presents a comparison of the antimicrobial activity and cytotoxicity against L929 cells of chitosan xerogels prepared by dissolving the polymer in a solution of lactic acid (LA) or carbonic acid (CO2) and then freeze-drying. There was no simple relationship between the antimicrobial activity and cytotoxicity of the samples obtained using both techniques (LA and CO2). Chitosan materials obtained by the LA method in a...
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Solubility of sulfanilamide in binary solvents containing water: Measurements and prediction using Buchowski-Ksiazczak solubility model
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Dynamics of quantum entanglement
PublikacjaA model of discrete dynamics of entanglement of a bipartite quantum state is considered. It involves a global unitary dynamics of the system and periodic actions of local bistochastic or decaying channel. For initially pure states the decay of entanglement is accompanied by an increase of von Neumann entropy of the system. We observe and discuss revivals of entanglement due to unitary interaction of subsystems. For some mixed states...
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Exploring ion-ion preferences through structure-property correlations: amino acid-derived, bis(guanidinium) disiloxane salts
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Verification of the homogeneity of the matrix/analyte mixture on sample plate using MALDI-MS technique and new ionic liquid matrices
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Recovery of Nonsteroidal Anti-Inflammatory Drugs from Wastes Using Ionic-Liquid-Based Three-Phase Partitioning Systems
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Preparation and characterization of Fe/TiO2 in the presence of ionic liquid to optimize the photocatalytic degradation of acetaminophen using the response surface methodology
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