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Wyniki wyszukiwania dla: VAN DER WAALS INTERACTIONS
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Low-frequency noise in ZrS3 van der Waals semiconductor nanoribbons
PublikacjaWe report the results of the investigation of low-frequency electronic noise in ZrS3 van der Waals semiconductor nanoribbons. The test structures were of the back-gated field-effect-transistor type with a normally off n-channel and an on-to-off ratio of up to four orders of magnitude. The current–voltage transfer characteristics revealed significant hysteresis owing to the presence of deep levels. The noise in ZrS3 nanoribbons...
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Mechanical analysis of eccentric defected bilayer graphene sheets considering the van der Waals force
PublikacjaIn this article, we have tried to simulate nonlinear bending analysis of a double-layered graphene sheet which contains a geometrical imperfection based on an eccentric hole. The first-order shear deformation theory is considered to obtain the governing equations. Also, the nonlinear von Kármán strain field has been assumed in order to obtain large deformations. Whereas the double-layered graphene sheet has been considered, the...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublikacjaBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Ammonium <i>O</i>,<i>O</i>'-diethyl dithiophosphate
PublikacjaIn the title compound, NH4+·(C2H5O)2PS2−, the ammonium cation is connected by four charge-assisted N−H···S hydrogen bonds to four tetrahedral O,O'-diethyl dithiophosphate anions, forming layers parallel to (100). The polar and non-polar constituents of the layers are stacked alternately along [100]. Interlacing of the external ethyl groups...
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Chalcogen bonding interactions in a series of aromatic selenocyanates
PublikacjaSelenium atoms in aromatic selenocyanates are characterized by the occurrence of two σ-holes, a stronger one in the prolongation of the NC–Se bond and a weaker one in the prolongation of the Ar–Se bond. The crystal structures of several bis(selenocyanato) derivatives, prepared by a method originally developed for ortho bis-substituted derivatives, illustrate very well this difference, with a short NC–Se⋯NC ChB interaction organizing...
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Preparation and X-ray structures of selected aminium thiosulfates
PublikacjaVarious types of aminium thiosulfates (1–6), including hydrates and mixed salts, have been obtained by the reaction of ammonium thiosulfate with amines. Tertbutylamine, cyclo-hexylamine and 1,6-diaminohexane gave crystals of (t-BuNH3)2S2O3·H2O (1), (c-C6H11NH3)2S2O3 (3) and {(NH4)2(H3NC6H12NH3)(S2O3)2} (6), respectively, which were investigated by X-ray structural analysis. Extensive hydrogen bonding of the N-H…O and N-H…S type...
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Removal of phenolic inhibitor compounds from hydrolysates and post-fermentation broths by using a Hydrophobic Magnetic Deep Eutectic Solvent
PublikacjaHydroxymethylfurfural (HMF), furfural (FF), hydroquinone (HQ), and vanillin (VAN) are among the main inhibitors generated during most of biomass pre-treatments prior to fermentation processes. They are recognized as toxic to several fermentative microorganisms and therefore cause a decrease in biohydrogen or biofuel production (after hydrolysis). Moreover, if they are released into aqueous solutions (after fermentation), they can...
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Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water
PublikacjaIn recent years, deep eutectic solvents (DES) and it’s mixture with water have become more and more attention as green solvents used in chemistry. However, there are only a few theoretical studies on the mechanisms of pure DES and DES-water complex formation. Therefore, the structural properties of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water have been investigated by means of Molecular...
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Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation
PublikacjaIntroduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but there is a need for further functionalization to broaden their therapeutic application in aqueous environments. A few reports have unraveled biomolecule–CNT interactions as a measure of response of the nanocarrier to drug-encapsulation dynamics. Methods: Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession...
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Extractive detoxification of feedstocks for the production of biofuels using new hydrophobic deep eutectic solvents – Experimental and theoretical studies
PublikacjaThe paper presents a synthesis of novel hydrophobic deep eutectic solvents (DESs) composed of natural components, which were used for removal of furfural (FF) and 5-hydroxymethylfurfural (HMF) from lignocellulosic hydrolysates. The main physicochemical properties of DESs were determined, followed by explanation of the DES formation mechanism, using 1H NMR, 13C NMR and FT-IR analysis and density functional theory (DFT). The most...
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Deep eutectic solvents – based green absorbents for effective volatile organochlorine compounds removal from biogas
PublikacjaVolatile organochlorine compounds (VOXs) presented in biogas can cause many technological and environmental problems. During the combustion of biogas containing VOXs, the corrosion of installation, as well as the formation of toxic by-products (polyhalogenated dioxins and furans) and further emission to the atmosphere, may occur. Therefore, in this study, a new procedure based on physical absorption was developed. In order to meet...
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Electrochemical Stability of Few-Layered Phosphorene Flakes on Boron-Doped Diamond: A Wide Potential Range of Studies in Aqueous Solutions
PublikacjaTwo-dimensional phosphorene has attracted great interest since its discovery as a result of its extraordinary properties. Two-dimensional single crystals of phosphorene can be useful for electrochemical (EC) sensing applications due to their enhanced surface-to-volume ratio. We proposed to investigate the electrochemical performance of phosphorene deposited directly on boron-doped diamond (BDD) electrodes. Noncovalent interaction...
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3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
PublikacjaIn the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublikacjaThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study
PublikacjaAmphotericin B (AmB) is a well-known membrane-active antibiotic that has been used to treat systemicfungal infections for more than 45 years. Therapeutic application of AmB is based on the fact that it is moreactive against ergosterol-containing membranes of fungal cells than against mammalian membranes withcholesterol. In this paper, we examine the hypothesis according to which the selectivity of the AmB's membraneaction originates...
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Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)
PublikacjaIntroduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and efficient for sustained and targeted drug delivery. Nanotubes such as carbon nanotubes (CNT) and boron nitride nanotubes (BNNT) are promising...
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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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Mission impossible for cellular internalization: When porphyrin alliance with UiO-66-NH2 MOF gives the cell lines a ride
PublikacjaIs it possible to accelerate cell internalization by hybridization of nanomaterials? Herein we support the realization of using metal-organic frameworks (MOFs) with the assistance of rigid porphyrin structure (H2TMP) aimed at drug loading, drug release, relative cell viability, and targeted in vitro drug delivery. There are several MOFs, i.e., UiO-66-NH2 (125 ± 12.5 nm), UiO-66-NH2 @H2TMP (160 ± 14 nm), UiO-66-NH2 @H2TMP@DOX, and...
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Features of irregularity in examples of Polish multi-family architecture constructed in 2011–2021 and nominated for the Mies van der Rohe award
PublikacjaThis article is devoted to the analysis of contemporary Polish multi-family architecture in the context of aesthetic irregularity. The research was limited to constructions from 2011–2021 and nominated for the Mies van der Rohe award as the objects with the greatest potential impact on shaping further trends. In their research, the authors focused on searching for the features of irregularities, which, in their opinion, have become...
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Buckling analysis of a non-concentric double-walled carbon nanotube
PublikacjaOn the basis of a theoretical study, this research incorporates an eccentricity into a system of compressed double-walled carbon nanotubes (DWCNTs). In order to formulate the stability equations, a kinematic displacement with reference to the classical beam hypothesis is utilized. Furthermore, the influence of nanoscale size is taken into account with regard to the nonlocal approach of strain gradient and the van der Waals interaction...