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Wyniki wyszukiwania dla: positron molecule interaction
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10-Methyl- and 9,10-dimethyl acridinium methyl sulfate
PublikacjaThe title compounds, C(14)H(12)N(+).CH(3)O(4)S(-), (I), and C(15)H(14)N(+).CH(3)O(4)S(-), (II), respectively, crystallize with the planar 10-methylacridinium or 9,10-dimethylacridinium cations arranged in layers, parallel to the twofold axis in (I) and perpendicular to the 2(1) axis in (II). Adjacent cations in both compounds are packed in a 'head-to-tail' manner. The methyl sulfate anion only exhibits planar symmetry in (II)....
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Synergistic effects in micellization and surface tension reduction in nonionic gemini S-10 and cationic RTAB surfactants mixtures
PublikacjaMixtures of nonionic gemini surfactant S-10 (α,α′-[2,4,7,9-tetrametyl-5-decyne-4,7-diyl]bis[ω-hydroxy -polioxyetylene] with cationic alkyltrimethylammonium bromides of different alkyl chain length (RTAB) were investigated. Basing on surface tension measurements the cmc values and other adsorption parameters were found. The Clint, Rubing’s and Rosen theories were applied for evaluation of the synergistic effects in mixed films and...
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Low-Barrier Hydrogen Bond Determines Target-Binding Affinity and Specificity of the Antitubercular Drug Bedaquiline
PublikacjaThe role of short strong hydrogen bonds (SSHB) in ligand-target binding remains largely unexplored, thereby hin- dering a potentially important avenue in the rational drug de- sign. Here, we investigate the interaction between bedaquiline (Bq), a potent anti-tuberculosis drug, and the mycobacterial ATP synthase, to unravel the role of a specific hydrogen bond to a conserved acidic residue in the target affinity and specificity....
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Investigating Fuel Injection Strategies to Enhance Ship Energy Efficiency in Wave Conditions
PublikacjaThe prediction of fuel consumption and resulting transportation costs is a crucial stage in ship design, particularly for conditions involving motion in waves. This study investigates the real-time fuel consumption of a container ship when sailing in waves. The overall ship performance is evaluated using a novel non-linear coupled hull-engine-propeller interaction model. A series of towing tank experiments for hull resistance in...
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Absorptive Desulfurization of Model Biogas Stream Using Choline Chloride-Based Deep Eutectic Solvents
PublikacjaThe paper presents a synthesis of deep eutectic solvents (DESs) based on choline chloride (ChCl) as hydrogen bond acceptor and phenol (Ph), glycol ethylene (EG), and levulinic acid (Lev) as hydrogen bond donors in 1:2 molar ratio. DESs were successfully used as absorption solvents for removal of dimethyl disulfide (DMDS) from model biogas steam. Several parameters affecting the absorption capacity and absorption rate have been...
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Thermophysical study of the binary mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide – Experimental and theoretical approach
PublikacjaDensities at (293.15, 298.15, 303.15 and 308.15) K, and viscosities and ultrasonic velocities at 298.15 K of binary liquid mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide have been measured over the entire range of composition at p = 0.1 MPa. From the experimental data, values of excess molar volume, excess isentropic compressibility, viscosity deviation and excess Gibbs energy...
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Enhancement of the Magnetic Coupling in Exfoliated CrCl 3 Crystals Observed by Low‐Temperature Magnetic Force Microscopy and X‐ray Magnetic Circular Dichroism
PublikacjaMagnetic crystals formed by 2D layers interacting by weak van der Waals forces are currently a hot research topic. When these crystals are thinned to nanometric size, they can manifest strikingly different magnetic behavior compared to the bulk form. This can be the result of, for example, quantum electronic confinement effects, the presence of defects, or pinning of the crystallographic structure in metastable phases induced by...
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Precipitation and Transformation of Vaterite Calcium Carbonate in the Presence of Some Organic Solvents
PublikacjaIn this paper, the production of CaCO3 particles via the carbonation route in the reaction of CaCl2 and CO2, using NH3 as a promoter of CO2 absorption, was studied. The solvents used as the reaction media for CaCO3 precipitation were aqueous solutions of methanol, isopropanol and dimethyl sulfoxide (DMSO), in a concentration range of 0–20% (v/v). It was found that the presence of an organic additive influenced the precipitation...
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The Method of Selecting the Interval of Functional Tests Taking into Account Economic Aspects and Legal Requirements
PublikacjaThe article discusses the problem of choosing the optimal frequency of functional tests, taking into account the reliability and law requirements, but also the impact of business aspects in the company. The subject of functional test interval is well described for purposes of the process industry. Unfortunately, this is not the case for the machinery safety functions with low demand mode. This is followed by a presentation of the...
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublikacjaGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
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Preparatory Railway Track Geometry Estimation Based on GNSS and IMU Systems
PublikacjaThe article discusses an important issue of railway line construction and maintenance, which fundamentally is the verification of geometric parameters of the railway track. For this purpose, mobile measurements have been performed using a measuring platform with two properly arranged GNSS receivers, which made it possible to determine the base vector of the platform. The measuring functionality of the system was extended by IMU....
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Advances in analysis, quantification and modelling of N2O emission in SBRs under various DO set points
PublikacjaNitrous oxide (N2O), considered a major greenhouse gas (GHG) in wastewater treatment plants (WWTPs), is produced during both nitrification and denitrification processes; hence, it needs to be controlled by internal and external strategies. Various factors, such as DO, temperature, and pH, could be incorporated into the mitigation of emissions in WWTPs. In this research, potential operational strategies were investigated in order...
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublikacjaWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
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Investigation of the Effects of Tool Positioning Factors on Peak Temperature in Dissimilar Friction Stir Welding of AA6061-T6 and AA7075-T6 Aluminum Alloys
PublikacjaAmong the emerging new welding techniques, friction stir welding (FSW) is used frequently for welding high-strength aluminum alloys that are difficult to weld by conventional fusion-welding techniques. This paper investigated the effects of tool-positioning factors on the maximum temperature generated in the dissimilar FSW joint of AA6061-T6 and AA7075-T6 aluminum alloys. Three factors of plunge depth, tool offset, and tilt angle...
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Novel chalcone-derived pyrazoles as potential therapeutic agents for the treatment of non-small cell lung cancer
PublikacjaLung cancer is considered to account for approximately one-fifth of all malignant tumor-related deaths worldwide and is therefore one of the most lethal malignancies. Pyrazole scaffold possesses a wide range of biological and pharmacological activities, which play important roles in medicinal chemistry. The present study reports the synthesis and in vitro biological characterization of nine pyrazoles derived from chalcones as potential...
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Interplay between Aryl···Perfluoroaryl and Hydrogen Bonding Interactions in Cocrystals of Pentafluorophenol with Molecules of Trigonal Symmetry
PublikacjaCocrystals of seven star-shaped triaryl compounds with pentafluorophenol (pfp) were prepared and structurally characterized by the single-crystal X-ray diffraction method. Cocrystallization of pfp with planar (or almost planar) compounds gave six 3:1 molecular complexes with well-defined layered structures. The layers are composed of alternating pfp3 trimers, linked by hydrogen bonding, and triaryl molecules held together in planes...
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Structure and paramagnetism in weakly correlated Y8Co5
PublikacjaWe report the basic physical properties of monoclinic Y8Co5 determined by means of magnetic susceptibility, electrical resistivity, and specific heat measurements. The crystal structure of Y8Co5 is monoclinic (P21/c) with lattice parameters a = 7.0582(6) Å, b = 7.2894(6) Å, c = 24.2234(19) Å, and β = 102.112(6)° as refined by using synchrotron powder x-ray diffraction data. The compound shows temperature independent paramagnetism...
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Uncertainty of antioxidant profiling in complex mixtures using liquid chromatography involving post-column derivatisation
PublikacjaThe main goal of this paper is to discuss the problems associated with antioxidant profiling in complex samples using a high-throughput HPLC system coupled with post-column derivatisation reactor. Based on the experimental data reported in the literature, we demonstrated that improper optimisation of temperature and/or pH assay conditions performed using an on-line derivatisation reactor may substantially change the antioxidant...
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On local buckling of cold-formed channel members
PublikacjaThe paper deals with local buckling of the compressed flanges of cold-formed thin-walled channel beams subjected to pure bending or axially compressed columns. Arbitrarily shaped flanges of open cross-sections and the web-flange interactions are taken into account. Buckling deformation of a beam flange is described by displacement related to torsion of the flange about the line of its connection with the web. Total potential energy...
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Physical properties and electronic structure of La3Co and La3Ni intermetallic superconductors
PublikacjaLa3Co and La3Ni are reported superconductors with transition temperatures of 4.5 and 6 K, respectively. Here, we reinvestigate the physical properties of these two intermetallic compounds with magnetic susceptibility χ, specific heat Cp and electrical resistivity ρ measurements down to 1.9 K. Although bulk superconductivity is confirmed in La3Co, as observed previously, only a trace of it is found in La3Ni, indicating that the...
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Media architecture for post-modern society - new forms of participation
PublikacjaThe article shows the relationship between the characteristics of the post-modern society, and the development of media architecture with the function of interactivity. In this context, the duality of the features of post-modern society was emphasized: taking into account its location between creativity and consumerism, as well as on the border between the real and virtual word. The development of media architecture has been linked...
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Forecasting of railway track tamping based on settlement of sleepers using fuzzy logic
PublikacjaThe sleepers in a railway track transfer vertical, transverse and longitudinal loads to the track ballast and subgrade. The sleepers allow for keeping the distance between the rails constant. The thickness of ballast should be between 16 and 35 cm depending on the design standard of the track, and it should be densified where the ballast supports the sleeper. The exploitation causes contamination of the ballast, crushing the material...
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Dynamic analysis of the railway bridge span under moving loads
PublikacjaThe first part of this paper provides a review of the state of knowledge of the dynamic behaviour of railway bridges under moving loads. Particular attention is paid to developments in modelling railway bridge loading and dynamic vehicle-span (structure) interaction. The most important aspects determining the advancements in this area of knowledge are identified. The contemporary techniques for defining bridge span finite element...
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Profiling and Qualitative Assessment of Enzymatically and Thermally Oxidized Egg Yolk Phospholipids using a Two‐Step High‐Performance Liquid Chromatography Protocol
PublikacjaA two‐step high‐performance liquid chromatography (HPLC) method for the profiling and qualitative assessment of oxidized phospholipids (oxPL) present in foods was developed. The applicability of the investigated two‐step HPLC protocol was verified for separation of enzymatically and thermally oxidized hen egg yolk phospholipids (PL) as a relevant food model. In the first step, seven individual PL classes were separated using hydrophilic...
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Molecular modeling and evaluation of novel dibenzopyrrole derivatives as telomerase inhibitors and potential drug for cancer therapy
PublikacjaDuring previous years, many studies on synthesis, as well as on anti-tumor, anti-inflammatory and anti-bacterial activities of the pyrazole derivatives have been described. Certain pyrazole derivatives exhibit important pharmacological activities and have proved to be useful template in drug research. Considering importance of pyrazole template, in current work the series of novel inhibitors were designed by replacing central...
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COMPUTER-AIDED CONSTRUCTION AT DESIGNING REINFORCED CONCRETE COLUMNS AS PER EC
PublikacjaThe article presents the author’s computer program for designing and dimensioning columns in reinforced concrete structures taking into account phenomena affecting their behaviour and information referring to design as per EC. The computer program was developed with the use of C++ programming language. The program guides the user through particular dimensioning stages: from introducing basic data such as dimensions, concrete...
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Acoustic heating produced in resonators filled by a newtonian fluid
PublikacjaAcoustic heating in resonators is studied. The governing equation of acoustic heating is derived by means of the special linear combination of conservation equations in differential form, allowing the reduction of all acoustic terms in the linear part of the final equation, but preserving terms belonging to the thermal mode responsible for heating. This equation is instantaneous and includes nonlinear acoustic terms that form a...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublikacjaThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Evaluation of VSC Impact on Power System Using Adequate P-Q Capability Curve
PublikacjaRenewable energy sources, which are becoming increasingly popular, often use a voltage source converter (VSC) for connection to the power system. Assessing the effects of connecting such a source to the power system is essential to ensure the proper operation of the power system and the connected source. For this purpose, it is necessary to know the range of active and reactive power generation by the converter. The authors indicate...
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Cobalt(II) and Cobalt(III) Tri‐tert‐butoxysilanethiolates. Synthesis, Properties, Crystal and Molecular Structures of [Co{μ‐SSi(OBut)3}{SSi(OBut)3}(NH3)]2 and [Co{SSi(OBut)3}2(NH3)4][SSi(OBut)3] Complexes
PublikacjaThe heteroleptic neutral tri‐tert‐butoxysilanethiolate of cobalt(II) incorporating ammonia as additional ligand (1) has been prepared by the reaction of a cobalt(II) ammine complex with tri‐tert‐butoxysilanethiol in water. Complex 1, dissolved in hexane, undergoes oxidation in an ammonia saturated atmosphere to the ionic cobalt(III) compound 2. Molecular and...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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Antitumor Activity of Triazine Mimic Antibiotics for DNA-binding Implications (Impressive Activity in Vitro Against a Variety of Tumor Types in the NCI-60 Screen): NSC 710607 To Fight HCT-116 Human Colon Carcinoma Cell Lines in Vivo Using the Hollow Fiber Assay and Xenograft Mouse Models
PublikacjaPurpose Successful clinical applications of DNA-directed selective cytotoxic agents disrupt the vital replication/transcription processes and ultimately lead to cancer cell death. This study aimed to examine the growth screen of two lead triazine compounds in a number of cell lines and xenografts and to develop anticancer agents with noncovalent binding affinity bringing fewer side effects. Methods The NCI initial hollow...
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Evaluation and cellular responses of modulators of TRF1/TRF2 protein’s function as potential anticancer drugs interfering with telomeric shelterin’s function
PublikacjaA number of proteins that interact with telomeres have been identified in human cells, indicating the high plasticity of human nucleoprotein complex organization. The most important complex is the "shelterin" complex, which consists of six proteins: TRF1, TRF2, TIN2, POT1, TPP1. The TRF1 and TRF2 directly bind to telomeric double-stranded DNA and the TIN2 protein. The TIN2 protein also binds to the TPP1 protein, stabilizing the...
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Improved degradation of etodolac in the presence of core-shell ZnFe2O4/SiO2/TiO2 magnetic photocatalyst
PublikacjaIn the present study, susceptibility to photocatalytic degradation of etodolac, 1,8-diethyl-1,3,4,9 – tetrahydro pyran - [3,4-b] indole-1-acetic acid, which is a non-steroidal anti-inflammatory drug frequently detected in an aqueous environment, was for the first time investigated. The obtained p-type TiO2-based photocatalyst coupled with zinc ferrite nanoparticles in a core-shell structure improves the separation and recovery...
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Highly Conserved Homotrimer Cavity Formed by the SARS-CoV-2 Spike Glycoprotein: A Novel Binding Site
PublikacjaAn important stage in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) life cycle is the binding of the spike (S) protein to the angiotensin converting enzyme-2 (ACE2) host cell receptor. Therefore, to explore conserved features in spike protein dynamics and to identify potentially novel regions for drugging, we measured spike protein variability derived from 791 viral genomes and studied its properties by molecular...
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Novel insights into conjugation of antitumor-active unsymmetrical bisacridine C-2028 with glutathione: characteristics of non-enzymatic and glutathione S-transferase-mediated reactions
PublikacjaUnsymmetrical bisacridines (UAs) are a novel potent class of antitumor-active therapeutics. A significant route of phase II drug metabolism is conjugation with glutathione (GSH), which can be non-enzymatic and/or catalyzed by GSH-dependent enzymes. The aim of this work was to investigate the GSH-mediated metabolic pathway of a representative UA, C 2028. GSH supplemented incubations of C-2028 with rat, but not with human, liver...
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Teloxantron inhibits the processivity of telomerase with preferential DNA damage on telomeres
PublikacjaTelomerase reactivation is one of the hallmarks of cancer, which plays an important role in cellular immortalization and the development and progression of the tumor. Chemical telomerase inhibitors have been shown to trigger replicative senescence and apoptotic cell death both in vitro and in vivo. Due to its upregulation in various cancers, telomerase is considered a potential target in cancer therapy. In this study, we identified...
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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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Impact of the Alkyl Side Chains of Cations and Anions on the Activity and Renaturation of Lysozyme: A Systematic Study Performed Using Six Amino‐Acid‐Based Ionic Liquids
PublikacjaThe impact of the structure of ionic liquid on the activity and renaturation of lysozyme from the hen egg white (HEWL) was investigated. A set of six ionic liquids based on morpholinium cation and N-acylated amino acids as anions were exploited. The matrix used was based on two homologous series: one with N-acetyl-L-valinate [Val] as a common anion and morpholinium cation with a different number of...
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Theory versus experiment for vacuum Rabi oscillations in lossy cavities
PublikacjaThe 1996 experiment by Brune et al. [Phys. Rev. Lett. 76, 1800 (1996)] on vacuum Rabi oscillation is analyzed by means of alternative models of atom-reservoir interaction. Agreement with experimental Rabi oscillation data can be obtained if one defines jump operators in the dressed-state basis and takes into account thermal fluctuations between dressed states belonging to the same manifold. Such low-frequency transitions could...
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Interfacial adhesion evaluation in (low-density polyethylene)/elastomer blends
PublikacjaLow-density polyethylene (LDPE) with different elastomers at a ratio of 50/50 wt% blends was prepared by using a co-rotating twin-screw extruder. Three kinds of elastomers were used: ground tire rubber (GTR), partially crosslinked butyl rubber (KalarVR ), and styrenebutadiene- rubber block copolymer (SBS; KratonVR ). For better characterization of interaction between polyethylene and elastomer, influence of the type of elastomer on...
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A new approach to determination of the two-mass model parameters of railway current collector
PublikacjaThe paper presents two mathematical models of railway current collectors both with two degrees of freedom. The first one, hereinafter Pantograph Articulated Model (PAM), has one degree of freedom in rotational motion and the second degree of freedom in translational motion. The second model, called henceforth as Pantograph Reference Model (PRM), has both degrees of freedom in translational motion. Differential equations of the...
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The lanthanide influence on selected properties of BaLnCo2O6-δ
PublikacjaThe subject of research of this dissertation are cobalt oxides with a double perovskite structure with a general formula BaLnCo2O6-δ, where Ln stands for La, Pr, Nd, Sm, Gd, Tb, Dy. The aim of the study was to verify the ability of these materials to form the protonic defects, as well as to identify the factors determining this ability. As part of the work, materials from the proposed group were synthesised and characterized. To...
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Hydrogen Embrittlement and Oxide Layer E ect in the Cathodically Charged Zircaloy-2
PublikacjaThe present paper is aimed at determining the less investigated effects of hydrogen uptake on the microstructure and the mechanical behavior of the oxidized Zircaloy-2 alloy. The specimens were oxidized and charged with hydrogen. The different oxidation temperatures and cathodic current densities were applied. The scanning electron microscopy, X-ray electron diffraction spectroscopy, hydrogen absorption assessment, tensile, and...
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A strong preference for the TA/TA dinucleotide step discovered for an acridine-based, potent antitumor dsDNA intercalator, C-1305: NMR-driven structural and sequence-specificity studies
PublikacjaTriazoloacridinone C-1305, a potent antitumor agent recommended for Phase I clinical trials, exhibits high activity towards a wide range of experimental colon carcinomas, in many cases associated with complete tumor regression. C-1305 is a well-established dsDNA intercalator, yet no information on its mode of binding into DNA is available to date. Herein, we present the NMR-driven and MD-refined reconstruction of the 3D structures...
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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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Submicron inorganic particles as an additional filler in hybrid epoxy matrix composites reinforced with glass fibres
PublikacjaIn this study, the effect of selected submicron metal oxide (zinc oxide, titanium oxide) or non-metal oxide (silicon dioxide) particles on mechanical and thermo-mechanical properties of epoxy/glass composites was investigated. The applied epoxy resin was a diglycidyl ether of bisphenol-A cured with triethylenetetramine. As a reinforcement twill weave E-glass fabric was used. Hybrid composites (contained particulate and fibrous...
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Ice Load Characteristics on Floating Photovoltaic Platform
PublikacjaNowadays, based upon human needs and preferring perpetual types of energy, photovoltaic system (PV) is a suitable alternative and more frequently used in northern countries, which are recently more attracted by solar power. The new floating type of the structure is installed in the water bodies instead of land. One of the main elements in floating photovoltaic structures is the forces imposed on the panels. In the northern regions,...
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Hyperbolic heat conduction at a microscopic sliding contact with account of adhesion-deformational heat generation and wear
PublikacjaDifferent non-Fourier models were proposed to simulate temperatures in materials subjected to extremely fast thermal disturbances, when the speed of heat propagation should be concerned. The present study investigated temperature and heat balance at a microscopic sliding contact during a single frictional interaction based on the Cattaneo-Vernotte hyperbolic heat conduction equation. Two fundamental features of friction, namely,...
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Non-Perfect Propagation of Information to a Noisy Environment with Self-Evolution
PublikacjaWe study the non-perfect propagation of information for evolving a low-dimensional environment that includes self-evolution as well as noisy initial states and analyse the interrelations between the degree of objectivization and environment parameters. In particular, we consider an analytical model of three interacting qubits and derive its objectivity parameters. The numerical analysis shows that the quality of the spectrum broadcast...