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Wyniki wyszukiwania dla: MOLECULAR SEPARATIONS
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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Comparative molecular modelling of biologically active sterols
PublikacjaMembrane sterols are targets for a clinically important antifungal agent – amphotericin B. The relatively specific antifungal action of the drug is based on a stronger interaction of amphotericin B with fungal ergosterol than with mammalian cholesterol. Conformational space occupied by six sterols has been defined using the molecular dynamics method to establish if the conformational features correspond to the preferential interaction...
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Molecular hydrogen solvated in water – A computational study
PublikacjaThe aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
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Molecular dynamics studies of polyurethane nanocomposite hydrogels
PublikacjaPolyurethane PEO-based hydrogels have a broad range of biomedical applicability. They are attractive for drug-controlled delivery systems, surgical implants and wound healing dressings. In this study, a PEO based polyurethane hydrogels containing Cloisite R 30B, an organically modified clay mineral, was synthesized. Structure of nanocomposite hydrogels was determined using XRD technique. Its molecular dynamics was studied by means...
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Molecular level interpretation of excess infrared spectroscopy
PublikacjaInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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Molywood: streamlining the design and rendering of molecular movies
PublikacjaMotivation High-quality dynamic visuals are needed at all levels of science communication, from the conference hall to the classroom. As scientific journals embrace new article formats, many key concepts – particularly in structural biology – are also more easily conveyed as videos than still frames. Notwithstanding, the design and rendering of a complex molecular movie remain an arduous task. Here, we introduce Molywood, a robust...
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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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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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Determination of SCFAs in water using GC-FID. Selection of the separation system
PublikacjaIn 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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Studies on the separation of some transition metals using trialkylimidazole as selective extractant
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Liquid-liquid separation in petroleum production: ultrasonic characterization of emulsion stability.
PublikacjaPrzedstawiono nowe urządzenie pozwalające monitorować rozdział emulsji za pomocą ultradźwięków. Wykonano kalibrację, dzięki której można sygnał szybkości rozchodzenia się dźwięków przekształcać na stężenie fazy wewnętrznej emulsji oraz otrzymywać wykres rozdziału faz w czasie. Wyniki otrzymano dla modelowej emulsji typu O/W, w której fazę olejową stanowił bitumen oraz dla emulsji W/O, gdzie fazą olejową była ropa naftowa
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Comparison of effectiveness of musical sound separation algorithms employing neural networks.
PublikacjaNiniejszy referat przedstawia kilka algorytmów służących do separacji dźwięków instrumentów muzycznych. Zaproponowane podejście do dekompozycji miksów dźwiękowych opiera się na założeniu, że wysokość dźwięków w miksie jest znana, tzn. wejściem dla algorytmów jest przebieg zmian wysokości dźwięków składowych miksu. Proces estymacji fazy i amplitudy składowych harmonicznych wykorzystuje dopasowywanie zespolonych przebiegów harmonicznych...
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Air-sparged hydrocyclone (ASH) technology for separation and environmental clean-up
PublikacjaPrzedstawiono zastosowanie technologii wykorzystującej napowietrzany reaktor cyklonowy w oczyszczaniu środowiska. W pierwszych opracowaniach reaktora cyklonowego wykorzystano wkłady ze stali porowatej i polietylenu jako kontaktory fazy gazowej z ciekłą. Jako wynik badań nad rozwojem technologii wkłady porowate zostały zastąpione metalowymi siatkami, co wyeliminowało problem zatykania się elementów. Przeprowadzone badania laboratoryjne...
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Al(III) and Cu(II) simultaneous foam separation: Physicochemical problems
PublikacjaSimultaneous removal of Al(III) and Cu(II) from dilute aqueous solutions by ion and precipitate flotation methods is investigated. Influence of the pH of the initial solution, the surface active collector concentration and the gas flow rate on the final removal ratio and the course of ion and precipitate flotations is presented. Results show that simultaneous flotations of Al(OH)3 and Cu(OH)2 insoluble species occur allowing to...
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Separation of post-fermentation glycerol solution by nanofiltration membrane distillation system
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Application of polypropylene microfiltration membranes for separation of wastewater from car wash
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Membrane Distillation Crystallizer Applied for Separation of NaCl Solutions Contaminated with Oil
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Separation of C6 hydrocarbons on sodium dithionite reduced graphene oxide aerogels
PublikacjaThe ability of reduced graphene oxide aerogels (rGOAs) for challenging gas-phase separation was investigated with hexane isomers and benzene (C6 hydrocarbons) using inverse gas chromatography (IGC). For the first, rGOAs were synthesized with sodium dithionite (DTN) as a reductant. Experiments revealed that the most optimal DTN to graphene oxide mass ratio was 2:1, resulting in the highest specific surface area of 432.3 m2 g−1 and...
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Estimation of musical sound separation algorithm effectiveness employing neural networks.
PublikacjaŚlepa separacja dźwięków sygnałów muzycznych zawartych w zmiksowanym materiale jest trudnym zadaniem. Jest to spowodowane tym, że dźwięki znajdujące się w relacjach harmonicznych mogą zawierać kolidujące składowe sinusoidalne (składowe harmoniczne). Ewaluacja wyników separacji jest również problematyczna, gdyż analiza błędu energetycznego często nie odzwierciedla subiektywnej jakości odseparowanych sygnałów. W tej publikacji zostały...
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Composite 2D Material-Based Pervaporation Membranes for Liquid Separation: A Review
PublikacjaToday, chemistry and nanotechnology cover molecular separations in liquid and gas states by aiding in the design of new nano-sized materials. In this regard, the synthesis and application of two-dimensional (2D) nanomaterials are current fields of research in which structurally defined 2D materials are being used in membrane separation either in self-standing membranes or composites with polymer phases. For instance, pervaporation...
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Separation of the effects of notch and macro residual stress on the MFL signal characteristics
PublikacjaMagnetic flux leakage (MFL) distribution for three configurations of samples has been investigated in order to study the influence of notch and plastic deformation separately as well as together. Samples have been made of S355 steel. The MFL signal measurements were carried out along the longest dimension of the sample over a length of 120 mm. Two components of magnetic field were measured: 1) tangential to the main axis and 2)...
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Evolutionary Sets of Safe Ship Trajectories Within Traffic Separation Schemes
PublikacjaThe paper presents the continuation of the author's research on Evolutionary Sets of Safe Ship Trajectories (ESoSST) methodology. In an earlier paper (Szlapczynski, 2011) the author described the foundations of this methodology, which used Evolutionary Algorithms (EA) to search for an optimal set of safe trajectories for all the ships involved in an encounter. The methodology was originally designed for open waters or restricted...
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Evolutionary approach to ship's trajectory planning within Traffic Separation Schemes
PublikacjaThe paper presents the continuation of the author's research on evolutionary approach to ship trajectory planning. While the general problem of the evolutionary trajectory planning has already been solved, no one has yet touched one of its specific aspects: evolutionary trajectory planning within Traffic Separation Schemes. Traffic Separation Scheme (TSS) is a traffic-management route-system complying with rules of the International...
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Computed aided system for separation and classification of the abnormal erythrocytes in human blood
PublikacjaThe human peripheral blood consists of cells (red cells, white cells, and platelets) suspended in plasma. In the following research the team assessed an influence of nanodiamond particles on blood elements over various periods of time. The material used in the study consisted of samples taken from ten healthy humans of various age, different blood types and both sexes. The markings were leaded by adding to the blood unmodified...
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Numerical analysis of CO2-water separation in a horizontal double T-junction
PublikacjaCarbon dioxide is considered one of the main factors leading to global warming. Considering the significant impacts of CO2 on climate change, various technologies have been developed in recent decades to control carbon emission, such as for example CO2 capture and storage. The developed cycle of a negative CO2 emission power plant includes some devices, out of which, separator plays an indispensable role. To this end, T-junction...
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Surface engineering of graphene oxide membranes for selective separation of perfluorooctanoic acids
PublikacjaPerfluoroalkyl compounds (PFCs) are environmental toxicants and their widespread detection and accumulation in the environment can be detrimental to the ecosystem. In this study, surface charge of GO membranes was engineered to enhance selectivity of graphene oxide (GO) membranes and for the removal of perfluorooctanoic acid (PFOA ∼400 Da) in real concentration ranges in wastewater streams. The structure and physicochemical properties...
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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Molecular factors involved in the development of diabetic foot syndrome.
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An efficient molecular docking using conformational space annealing
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Lipid-protein interactions in membranes: a molecular modelling study
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Reply to “Comment on ‘Molecular Origin of Anticooperativity in Hydrophobic Association'”
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Same but different — Molecular comparison of human KTI12 and PSTK
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Low-Molecular-Weight Aldehyde Inhibitors of Cathepsin G
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Shape resonance of the ethylene anion stabilized in a molecular trap
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Role of electronic correlations in the transport characteristics of molecular junctions
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Plasma Treatment as an Unconventional Molecular Magnet Engineering Method
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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Molecular diagnosis in type I epithelial ovarian cancer
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Telomerase inhibition - unfulfilled hopes in the perfect molecular target
PublikacjaTelomerase plays a pivotal role in cell proliferation, homeostasis, and neoplastic transformation, making it a promising molecular target for cancer chemotherapy. Of note, although hTERT has been explored thoroughly as a target, none of the promising molecules has been approved as a drug until now. The subject of research conducted as part of my doctoral dissertation is explaining the cellular and molecular mechanism of action...
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Fatty acids as molecular carriers in cleavable antifungal conjugates
PublikacjaConjugates composed of C2-18 fatty acid (FA) residues as a molecular carrier and 5-fluorocytosine (5-FC) as an active agent, released upon the action of intracellular esterases on the ester bond between FA and “trimethyl lock” intramolecular linker, demonstrate good in vitro activity against human pathogenic yeasts of Candida spp. The minimal inhibitory concentrations (MIC) values for the most active conjugates containing caprylic...
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Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublikacjaTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
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Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublikacjaArtykuł zawiera wyniki wielkoskalowych symulacji dynamiczno-molekularnych ultraprecyzyjnego skrawania monokryształów metali niedeformowalnym narzędziem. Zmiennymi parametrami symulacji były: szybkość i głębokość skrawania, temperatura, orientacja krystalograficzna skrawanego kryształu oraz kształt narzędzia.Analizie poddano zmiany strukturalne w obrabianym materiale.
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Real-Time PCR: molecular technique of many applications
PublikacjaReal-Time PCR is a sensitive DNA amplification technique initially applied in genetics and molecular biology. It enables in vivo copying of the selected DNA fragment (flanked by two primers) by the thermostable polymerase (in the presence of magnesium ions and deoxynucleotide triphosphates) and simultaneous measurement of the fluorescence. For one or more specific sequences in a DNA sample, real-time PCR enables both detection...
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Molecular Dynamics simulations of thermal conductivity of penta-graphene
PublikacjaThe thermal conductivity of penta-graphene (PG), a new two dimensional carbon allotrope and its dependence on temperature, strain, and direction are studied in this paper. The thermal conductivity of PG is investigated using a non-equilibrium molecular dynamics simulation (NEMD) with the Two Region Method by applying the optimized Tersoff interatomic potential. Our study shows that the thermal conductivity of PG (determined for...
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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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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublikacjaThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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MoS2-containing composite membranes for separation of environmental energy-relevant liquid and gas mixtures: A comprehensive review
PublikacjaMolybdenum sulfide (MoS2) materials adapted into membranes have demonstrated potential for different areas dealing with molecular separations. For instance, MoS2-based membranes have been proposed for distinct environmental applications, such as water treatment, seawater desalination, gas separation, and solvent separation. Emergently, such membranes have been ultimately investigated for energy-relevant gas separation mixtures,...
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Simple design criteria and efficiency of hydrodynamic vortex separators
PublikacjaVortex separators are locally applied for waste water treatment in different systems - from storm waste water sewerage to water treatment in fish ponds. However, the methods for separator design presented in the literature are questionable. The paper presents two simple and functional criteria that were employed to construct a laboratory test stand. The test results gave positive feed back on the efficiency of vortex separators.
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Molecular basis of the low activity of antitumor anthracenediones, mitoxantrone and ametantrone, in oxygen radical generation catalyzed by NADH dehydrogenase. Enzymatic and molecular modelling studies
PublikacjaSyntetyczne antracenodionowe leki przeciwnowotworowe, w przeciwieństwie do antybiotyków antracyklinowych, charakteryzują się słabym wytwarzaniem wolnych rodników w układach z dehydrogenazą NADH. Wyniki prezentowane w artykule wskazują, że ani potencjał redukcyjny, ani konformacja łańcuchów bocznych, ani energie orbitali granicznych (LUMO i HOMO) nie determinują zdolności antracenedionów do stymulacji wytwarzania reaktywnych form...
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Moleculars Materials in Optoelectronics and Photovoltaic Devices
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