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Search results for: APPARENT MOLAR VOLUME APPARENT MOLAR COMPRESSIBILITY MOLECULAR DYNAMICS AMINO ACID IONIC LIQUIDS MORPHOLINIUM IONIC LIQUIDS WATER
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Numerical analysis of vacuum drying of a porous body in the integrated domain
Publicationn the present study, the vacuum drying process of an apple slice is numerically modeled based on a control volume method. Transient two-dimensional Navier– Stokes, energy, moisture, and Luikov equations are solved by numerical coding (Fortran) to simulate the simultaneous heat and mass transfer in the ambient and apple slice, respectively. The privilege of using Luikov's model is that the capillary forces are considered, and a...
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Recognizing emotions on the basis of keystroke dynamics
PublicationThe article describes a research on recognizing emotional states on the basis of keystroke dynamics. An overview of various studies and applications of emotion recognition based on data coming from keyboard is presented. Then, the idea of an experiment is presented, i.e. the way of collecting and labeling training data, extracting features and finally training classifiers. Different classification approaches are proposed to be...
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XRD patterns of TeOx-BaO-BiO powder
Open Research DataThe DataSet contains the XRD patterns of the TeOx-BaO-BiO powder. The material was obtained by the sol-gel method. The starting solution was prepared by mixing telluric acid (precursor), barium carbonate, and bismuth carbonate with thetraetylene glycol, water, ethanol, and acetic acid. (Samples molar concentration: 73TeO2-4BaO-3Bi2O3 and 73TeO2-3BaO-4Bi2O3)....
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Determination of SCFAs in water using GC-FID. Selection of the separation system
PublicationIn the present study, an analytical procedure was developed for the determination of short-chain fatty acids (SCFAs) in landfill leachate and municipal wastewater employing injection of aqueous samples to gas chromatograph with flame ionization detector (GC-FID). Chromatographic conditions such as a separation system, injection volume, oven temperature program were investigated and selected. With two columns, one with a polar (polyethylene...
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublicationDimethyl 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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Antifungal Effect of Penicillamine Due to the Selective Targeting of L-Homoserine O-Acetyltransferase
PublicationDue to the apparent similarity of fungal and mammalian metabolic pathways, the number of established antifungal targets is low, and the identification of novel ones is highly desirable. The results of our studies, presented in this work, indicate that the fungal biosynthetic pathway of L-methionine, an amino acid essential for humans, seems to be an attractive perspective. The MET2 gene from Candida albicans encoding L-homoserine...
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Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublicationReverse transcriptase (RT) inhibitors are currently used to treat human immunodeficiency virus (HIV)-1 infections. In this work, novel triethylamine derivatives were designed and studied by rigid and flexible docking and molecular dynamics (MD) approaches. An apo form of HIV-1 RT was also studied by MD simulation to analyze comparative response of protein in ligand-bound and ligand-unbound forms. Among newly designed HIV-1 RT inhibitors,...
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Dynamics of Ice Jam Formation and Release
PublicationThe numerical model DynaRICE and its application to ice jam formation and release is presented. The model is a two-dimensional coupled flow and ice dynamic model. The ice dynamic component, which includes both the internal ice resistance and boundary friction on ice motion, uses a Lagrangian SPH method. The hydrodynamic component of the model uses a streamline upwind finite element method, which is capable of simulating trans-critical...
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Chitosan-based nanomaterials for removal of water pollutants
PublicationThe rise of micropollutants presents a significant threat to both the environment and human well-being, requiring effective strategies for their mitigation. Chitin serves as the precursor for chitosan, composed of two monomers featuring acetamido and amino groups. Chitosan possesses several noteworthy attributes, including its ability to bind water and fat, humidity content, solubility, consistent molecular weight, and various...
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Influence of the air phase on water flow in dikes
PublicationNumerical models are often used to describe flow and deformation processes occurring in dikes during flood events. Modeling of such phenomena is a challenging task, due to the complexity of the system, consisting of three material phases: soil skeleton, pore water and pore air. Additional difficulties are transient loading caused by variable in time water levels, heterogeneity of the soil or air...
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Arginine-, d-arginine-vasopressin, and their inverso analogues in micellar and liposomic models of cell membrane: CD, NMR, and molecular dynamics studies
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Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins
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Structural elucidation of transmembrane transporter protein bilitranslocase: Conformational analysis of the second transmembrane region TM2 by molecular dynamics and NMR spectroscopy
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Toward mechanosynthesis of diamondoid sructures: viii. quantum-chemical molecular dynamics simulations of hexagonal silicon-iv structure synthesis with stm
Publicationw tej publikacji badano metodami kwantowo-chemicznymi różne strategie mechanosyntezy heksagonalnego krzemu iv. określono przybliżone warunki mechanosyntezy krzemu w formie lonsdaleitu za pomocą uhv-spm.
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Dissociative electron attachment to benzoic acid (C7H6O2)
PublicationThe dissociative electron attachment (DEA) to benzoic acid (C6H5COOH) has been studied using an experimental crossed beam setup of a quadrupole mass spectrometer and a trochoidal electron monochromator. Relative partial cross sections for the DEA to produce negative ion fragments show the main channels for dissociation. The comparison of the present results with the ultraviolet photoelectron spectrum of benzoic acid [J. Meeks,...
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Dissociation pathways of protonated water clusters
PublicationRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n=4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
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Perspectives on the replacement of harmful organic solvents in analytical methodologies: a framework toward the implementation of a generation of eco-friendly alternatives
PublicationVolatile organic solvents derived from non-renewable fossil feedstocks are commonplace in analytical laboratories. In spite of their convenient performance in countless unit operations, their environmental, health and safety issues represent a major area of concern. The progressive replacement of organic solvents obtained from fossil resources by eco-friendly alternatives would involve remarkable advances within the framework of...
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Performance of the flat plate solar collector operated with water-Al2O3 nanofluid
PublicationThe paper discusses the effect of application of water-Al2O3 nanofluid, as a working fluid, on the efficiency of a flat plate solar collector. The mass concentration of nanoparticles was 0.1%, 0.2% and 0.4%. The tests were conducted for two values of radiation of about 1050 W/m2 and 400 W/m2, and volume flow rates of 60 l/h, 120 l/h and 170 l/h. The efficiency was calculated according to recommendations of the Polish Standard....
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Bio‐polyols synthesized by liquefaction of cellulose: Influence of liquefaction solvent molecular weight
PublicationCurrently, the plastics industry including polyurethanes is based on the use of petrochemicals. For this reason, scientists are looking for new types of renewable resources for the substitution of petrochemical substances. This work aims to evaluate the effect of polyethylene glycols (PEG) with different molecular mass impact on properties of bio-based polyols synthesized via biomass liquefaction of cellulose. To date, research...
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Introduction of non-natural amino acid residues into the substrate-specific P1 position of trypsin inhibitor SFTI-1 yields potent chymotrypsin and cathepsin G inhibitors
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Modification of Rapana thomasiana hemocyanin with choline amino acid salts significantly enhances its antiproliferative activity against MCF-7 human breast cancer cells
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LF NMR spectroscopy analysis of water dynamics and texture of Gluten-Free bread with cricket powder during storage
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Determination of Selected Organic Acids in Animal Farm Water Samples by Ion Chromatography
PublicationLow molecular mass carboxylic acids (LCAs) occur in many environmental compartments due to natural processes and human activity. They are an important group of organic pollutants of waste water that mainly includes, volatile fatty acids, and also dicarboxylic, aromatic, hydroxy- and ketoacids. LCAs are present in the environment at concentrations between 1 to 5000 ppm and different methods have been reported for their determination...
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The physicochemical properties of 3D materials based on hyaluronic acid modified by tannic acid addition
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Water-mediated influence of a crowded environment on internal vibrations of a protein molecule
PublicationThe influence of crowding on the protein inner dynamics is examined by putting a single protein molecule close to one or two neighboring protein molecules. The presence of additional molecules influences the amplitudes of protein fluctuations. Also, a weak dynamical coupling of collective velocities of surface atoms of proteins separated by a layer of water is detected. The possible mechanisms of these phenomena are described....
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Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
PublicationThe dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties...
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Runoff Water
PublicationThis entry summarizes the current state of knowledge on the role of atmospheric pollutants' transport to the surface and transformations of wet deposition on contact with various surfaces. Runoff waters are one of the forms in which precipitation reaches the groundwater and surface water. They are formed when rain or melting snow washes the surfaces of roofs, highways, agricultural areas, or tree canopies. Pollutants present in...
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ANTISENSE & NUCLEIC ACID DRUG DEVELOPMENT
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Current Protocols in Nucleic Acid Chemistry
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Dissociation energies of protonated water clusters
PublicationRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n = 4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
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Two-state dynamics for replicating two-strand systems
PublicationDynamika dwustanowa została zastosowana do opisów układów dwuniciowych, analogicznych do DNA.
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Technological capability dynamics through cluster organizations
PublicationPurpose – The purpose of the paper is to portrait how members of cluster organizations (COs) perceive the role of COs in enabling them to accumulate technological capability (TC) significant for their innovation. Design/methodology/approach – The authors report the findings from their qualitative study based on an analysis of four COs. The organizational inertia and absorptive capacity (AC) theories are the theoretical underpinning...
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Chirality Measures of α-Amino Acids
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On the importance of volume of eroded material for cavitation erosion
PublicationW pracy przedstawiono model matematyczny opisujący wpływ objętości erodowanego materiału na przebieg krzywych erozji kawitacyjnej
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Comparison of volume-and surface-detention-time distributions
PublicationCzas zatrzymania ścieków w reaktorze jest bardzo ważnym parametrem projektowym. Jego wyznaczenie jest trudne i kłopotliwe. Z tego względu zbadano możliwość zastąpienia wartości tego parametru, wyznaczonej tylko dla swobodnej powierzchni ścieków. W wyniku stwierdzono dopuszczalność takiej zamiany.
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Characterization of PVDF/Graphene Nanocomposite Membranes for Water Desalination with Enhanced Antifungal Activity
PublicationSeawater desalination is a worldwide concern for the sustainable production of drinking water. In this regard, membrane distillation (MD) has shown the potential for effective brine treatment. However, the lack of appropriate MD membranes limits its industrial expansion since they experience fouling and wetting issues. Therefore, hydrophobic membranes are promising candidates to successfully deal with such phenomena that are typical...
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ANALYSIS OF POSSIBILITIES FOR THE USE OF VOLUME-DELAY FUNCTIONS IN THE PLANNING MODULE OF THE TRISTAR SYSTEM
PublicationTravel time is a measure commonly used for traffic flow modelling and traffic control. It also helps to evaluate the quality of traffic control systems in urban areas. Traffic control systems that use traffic models to predict changes and disruptions in vehicle flows have to use vehicle speed-prediction models. Travel time estimation studies the effects of traffic volumes on a street section at an average speed. The TRISTAR Integrated...
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Performance of the flat plate solar collector operated with water-Al2O3 nanofluid
PublicationThis paper shows the experimental results of the performance a flat plate solar collector with water-Al2O3 nanofluid as a working fluid. The weight fractions of nanoparticles were 0.1%, 0.2% and 0.4%. The volume flow rate of nanofluid varied from 60 l/h to 170 l/h. The results show that application of nanofluids instead of pure water resulted in higher efficiency of the tested flat plate solar collector for given range of thermal...
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Model of Nutrient and Pesticide Outflow with Surface Water to Puck Bay (Southern Baltic Sea)
PublicationCoastal basins are particularly exposed to the adverse impact of anthropogenic stress. In many places, despite only the seasonal increase in the number of residents, progressive urbanization and associated changes in the catchment characteristics are noticeable. Puck Bay is part of the Gulf of Gdansk and belongs to the Baltic Sea. Although the area of Puck Bay is covered by the Natura 2000 Network, this has not saved it from eutrophication...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublicationThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Non-volatile molecular composition and discrimination of single grape white of chardonnay, riesling, sauvignon blanc and silvaner using untargeted GC–MS analysis
PublicationThis study developed and applied a GC–MS method aiming at molecular fingerprinting of 120 commercial single grape white wines (Chardonnay, Riesling, Sauvignon Blanc and Silvaner) for possible authentication according to grape variety. The method allowed detection of 372 peaks and tentative identification of 146 metabolites including alcohols, organic acids, esters, amino acids and sugars. The grape variety effect explained 8.3%...
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Using River Formation Dynamics Algorithm in Mobile Robot Navigation
PublicationRiver Formation Dynamics is a heuristic optimization algorithm based on the manner, in which drops of water form the river bed. The idea is to imitate the movement of drops on the edges between given nodes thus performing a search based on their height, which is modified through the mechanism of soil erosion and sediment deposition. In this way decreasing gradients are constructed, and these are followed by subsequent drops to...
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublicationAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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Comparison of heat transfer characteristics in surface cooling using microjets with water, ethanol and HFE7100 as test fluids
PublicationAccurate control of cooling parameters is required in ever wider range of technical applications. It is known that reducing the dimensions of the size of nozzle leads to an increase in the economy of cooling and improves its quality. Present study describes research related to the design and construction of the nozzles and microjet study, which may be applied in many technical applications such as in metallurgy, electronics, etc....
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Optimization of Hydrogen - Evolving Photochemical Molecular Devices
PublicationA molecular photocatalyst consisting of a RuII photocenter, a tetrapyridophenazine bridging ligand, and a PtX2 (X=Cl or I) moiety as the catalytic center functions as a stable system for light-driven hydrogen production. The catalytic activity of this photochemical molecular device (PMD) is significantly enhanced by exchanging the terminal chlorides at the Pt center for iodide ligands. Ultrafast transient absorption spectroscopy...
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Low-volume label-free SARS-CoV-2 detection with the microcavity-based optical fiber sensor
PublicationAccurate and fast detection of viruses is crucial for controlling outbreaks of many diseases; therefore, to date, numerous sensing systems for their detection have been studied. On top of the performance of these sensing systems, the availability of biorecognition elements specific to especially the new etiological agents is an additional fundamental challenge. Therefore, besides high sensitivity and selectivity, such advantages...
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Analysis of interactions responsible for vasopressin binding to human neurohypophyseal hormone receptors—molecular dynamics study of the activated receptor–vasopressin–Gα systems
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"Car-Parrinello molecular dynamics" jako kluczowe narzędzie informatyczne w badaniach syntezy cienkich warstw diamentowych metodą PA CVD
PublicationPraca omawia zastosowanie metody Car-Parrinello MD w symulacji procesu wzrostu cienkich warstw diamentowych w metodzie PAC VD.
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Are deep eutectic solvents useful in chromatography? A short review
PublicationA literature update has been done concerning Deep Eutectic Solvents (DES) use in chromatography applications. The literature survey was based on the period from 2010 till 2020 and manuscripts reported in the data bases Web of Science and Scopus. The use of DES as mobile phase and mobile phase additives, stationary phases and solid phase modifiers and the use of DES as reaction solvents for chromatography use, were evaluated. Emphasis...
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Interpolation methods in GPR tomographic imaging of linear and volume anomalies for cultural heritage diagnostics
PublicationThis paper presents results of a ground penetrating radar (GPR) survey conducted in St. Joseph’s Church in Gdańsk, Poland. The aim of the study was to produce tomographic imaging of a renovated floor as well as the objects buried under the floor to detect linear and volume inclusions. The assumed track spacing was meaningfully greater than the single signal spacing in each track, which induced the need for interpolation methods...