Wyniki wyszukiwania dla: QM/MM FREE ENERGY SIMULATIONS
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Torsional elasticity and energetics of F1-ATPase
PublikacjaFoF1-ATPase is a rotary motor protein synthesizing ATP from ADP driven by a cross-membrane proton gradient. The proton flow through the membrane-embedded Fo generates the rotary torque that drives the rotation of the asymmetric shaft of F1. Mechanical energy of the rotating shaft is used by the F1 catalytic subunit to synthesize ATP. It was suggested that elastic power transmission with transient storage of energy in some compliant...
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Titanium lanthanum three oxides decorated magnetic graphene oxide for adsorption of lead ions from aqueous media
PublikacjaThe current study presents a viable and straightforward method for synthesizing titanium lanthanum three oxide nanoparticles (TiLa) and their decoration onto the ferrous graphene oxide sheets to produce FeGO-TiLa as efficient magnetic adsorbent. Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and vibration sample magnetometer (VSM) were used to evaluate...
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Synthesis of eosin modified TiO2 film with co-exposed {001} and {101} facets for photocatalytic degradation of para-aminobenzoic acid and solar H2 production
PublikacjaOwing to the increasing photosensitivity and DNA damage properties of para-aminobenzoic acid (PABA), concerns have been raised over the exposure of humans to PABA. Solar light-driven photocatalysis (SPC) provides a promising solution for the effective removal of organic pollutants especially when directed towards sulfate radical (SO4−) production. Herein, we have developed a sulfite-enhanced SPC using Eosin-Y sensitized TiO2/Ti...
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublikacjaMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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Supporting development of the smart ship technology by CFD simulation of ship behavior in close to real operational conditions
PublikacjaThe shipping industry is at the milestone of technological development – autonomous ships. Involving smart technologies accelerates development of green and safe shipping. Also IMO regulations, especially EEDI en-hanced application of new technologies. Meeting economic and ecological requirements future ships need to be designed with respect to increased reliability and operational performance. Design process of ships may be improved...
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Non-linear behaviour of base-isolated building supported on flexible soil under damaging earthquakes
PublikacjaSeismic isolation is a strategy to reduce damage of structures exposed to devastating earthquake excitations. Isolation systems, applied at the base of buildings, lower the fundamental frequency of the structure below the range of dominant frequencies of the ground motion as well as allow to dissipate more energy during structural vibrations. The effectiveness of the base-isolated buildings in damage reduction has been confirmed...
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Thermal analysis of Magnetohydrodynamics (MHD) Casson fluid with suspended Iron (II, III) oxide-aluminum oxide-titanium dioxide ternary-hybrid nanostructures
PublikacjaThis study is carried out to enhance and analyze the thermal performance of non-Newtonian Casson fluid by immersing Ternary hybrid nanoparticles Fe3O4-Al2O3-TiO2 uniformly. To model the behaviour of such complex phenomena mathematically, a system of complex transport differential equations is developed by utilizing a non-Fourier heat transfer model for energy transport. The non-dimensional system of transport equations involving...
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Parametric study of fluid flow and heat transfer over louvered fins of air heat pump evaporator
PublikacjaTwo-dimensional numerical investigations of the fluid flow and heat transfer have been carried out for the laminar flow of the louvered fin-plate heat exchanger, designed to work as an air-source heat pump evap- orator. The transferred heat and the pressure drop predicted by simulation have been compared with the corresponding experimental data taken from the literature. Two dimensional analyses of the louvered fins with varying...
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Diagnostyka eksploatacyjna okrętowych silników spalinowych - tłokowych i turbinowych
PublikacjaW monografii przedstawiono wybrane zagadnienia diagnostyki technicznej silników spalinowych dużej mocy, zarówno tłokowych, jak i turbinowych, ukierunkowane na eksploatację okrętowych (i nie tylko) systemów energetycznych, w których występują tego typu silniki. W początkowej części opracowania zaproponowano koncepcję systemowego ujęcia diagnostyki eksploatacyjnej silników okrętowych w aspekcie obowiązujących standardów światowych...
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Fabrication of La-Doped Bi4Ti3O12 Ceramics
PublikacjaLa-modified Bi4Ti3O12 is a typical ferroelectric, piezoelectric and electro-optic material, having relatively low coercive field, low dielectric constant, high Curie temperature and high breakdown strength. Goal of the present research was to apply mixed oxide method for fabrication of BiTLax ceramics, study its chemical composition, crystalline structure and microstructure. The compound BiTLax for x=0, 0.25, 0.5, 0.75 ceramic...
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A mobile loop order–disorder transition modulates the speed of chaperonin cycling
PublikacjaMolecular machines order and disorder polypeptides as they form and dissolve large intermolecular interfaces, but the biological significance of coupled ordering and binding has been established in few, if any, macromolecular systems. The ordering and binding of GroES co-chaperonin mobile loops accompany an ATP-dependent conformational change in the GroEL chaperonin that promotes client protein folding. Following ATP hydrolysis,...
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Statistical evaluation of the changes in cellulose properties caused by the stepwise solvent exchange and esterification
PublikacjaThe objective of the research was to empirically confirm the changes in cellulose reactivity caused by the pre-treatment with solvents of different polarity. Therefore, 5 solvents varying in their polar component of surface tension from 0 to 4.6 mN/m were chosen. Their impact on the biopolymer properties was carefully analysed concerning chemical structure, crystallinity and surface characteristics. It was revealed that the length...
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Effective Formula for Impact Damping Ratio for Simulation of Earthquake-induced Structural Pounding
PublikacjaStructural pounding during earthquakes may cause substantial damage to colliding structures. The phenomenon is numerically studied using different models of collisions. The aim of the present paper is to propose an effective formula for the impact damping ratio, as a parameter of the impact force model used to study different problems of structural pounding under seismic excitations. Its accuracy has been verified by four various...
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The Product of Matrix Metalloproteinase Cleavage of Doxorubicin Conjugate for Anticancer Drug Delivery: Calorimetric, Spectroscopic, and Molecular Dynamics Studies on Peptide–Doxorubicin Binding to DNA
PublikacjaMatrix metalloproteinases (MMPs) are extracellular matrix degradation factors, promoting cancer progression. Hence, they could provide an enzyme-assisted delivery of doxorubicin (DOX) in cancer treatment. In the current study, the intercalation process of DOX and tetrapeptide-DOX, the product of the MMPs' cleavage of carrier-linked DOX, into dsDNA was investigated using stationary and time-resolved fluorescence spectroscopy, UV-Vis...
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Effect of free water on the quasi‑static compression behavior of partially‑saturated concrete with a fully coupled DEM/CFD approach.
PublikacjaThe work aims to numerically investigate the quasi-static response of partially fluid-saturated concrete under two-dimensional uniaxial compression at the mesoscale. We investigated how the impact of free pore fluid content (water and gas) affected the quasi-static strength of concrete. The totally and partially fluid-saturated concrete behavior was simulated using an improved pore-scale hydro-mechanical model based on DEM/CFD....
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Comparison of noise reduction methods in radiometric correlation measurements of two-phase liquid-gas flows
PublikacjaTwo-phase liquid-gas flows occur frequently in the mining, energy, chemical, and petrochemical industries. One of non-contact methods used to analyse these flows is the gamma ray absorption method. However, the signals received from radiation detectors contain a significant stochastic noise, which makes them difficult to analyse. The article describes four methods of noise reduction in cross-correlation measurements of water-air...
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Wear Resistance Enhancement of Al6061 Alloy Surface Layer by Laser Dispersed Carbide Powders
PublikacjaIn this paper, results of the experimental study on improving wear resistance in sliding friction of Al-based alloy are presented. The technique used involves the formation of a metal matrix composite (MMC) in the alloy surface layer by laser dispersion of carbide powders such as WC, TiC and SiC. For WC and TiC MMC surface coatings fabricated under conditions typical for most of the technologically relevant solid-state lasers (wavelength...
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Experimental Evaluation of ND: YAG Laser Parameters and Sample Preparation Methods for Texturing Thin AISI 316L Steel Samples
PublikacjaIn mechanical and material engineering, the effect of laser texturing depends on many factors besides device specification, primarily the properties of the materials being processed, and, secondly, the preparation of the sample. Laser texturing of thin (<5 mm) samples is mostly performed utilizing short-pulse lasers, but depending on the power of the laser beam, the process can also be performed by using continuous operation lasers....
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Multi-objective optimization of the cavitation generation unit structure of an advanced rotational hydrodynamic cavitation reactor
PublikacjaHydrodynamic cavitation (HC) has been widely considered a promising technique for industrial-scale process intensifications. The effectiveness of HC is determined by the performance of hydrodynamic cavitation reactors (HCRs). The advanced rotational HCRs (ARHCRs) proposed recently have shown superior performance in various applications, while the research on the structural optimization is still absent. The present study, for the...
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in ambient temperature
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in 0°C
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – tensile test in -20°C
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – fracture documentation (test in +20°C)
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – fracture documentation (test in 0°C)
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – fracture documentation (test in -20°C)
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding –SEM fracture investigation (Charpy test in -60°C)
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding –SEM fracture investigation (Charpy test in +20°C)
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding –SEM fracture investigation (Charpy test in -40°C)
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding –SEM fracture investigation (Charpy test in -50°C)
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding –SEM fracture investigation (Charpy test in 0°C)
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding –SEM fracture investigation (Charpy test in -20°C)
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Stable and degradable microgels linked with cystine for storing and environmentally triggered release of drugs
PublikacjaEnvironmentally sensitive, degradable microgels based on poly(N-isopropylacrylamide) (pNIPA) crosslinked with the diacryloyl derivative of cystine (BISS) were synthesized by applying surfactant-free emulsion polymerization. pNIPA contributed the sensitivity to temperature to the microgels and the cross-linker made them degradable and sensitive to pH. The morphology of the microgels was investigated by using scanning and transmission...
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The Physicochemical and Antibacterial Properties of Chitosan-Based Materials Modified with Phenolic Acids Irradiated by UVC Light
PublikacjaThis paper concerns the physicochemical properties of chitosan/phenolic acid thin films irradiated by ultraviolet radiation with wavelengths between 200 and 290 nm (UVC) light. We investigated the preparation and characterization of thin films based on chitosan (CTS) with tannic (TA), caffeic (CA) and ferulic acid (FA) addition as potential food‐packaging materials. Such materials were then exposed to the UVC light (254 nm) for...
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Understanding Fuel Saving and Clean Fuel Strategies Towards Green Maritime
PublikacjaDue to recent emission-associated regulations imposed on marine fuel, ship owners have been forced to seek alternate fuels, in order to meet the new limits. The aim of achieving low-carbon shipping by the year 2050, has meant that alternative marine fuels, as well as various technological and operational initiatives, need to be taken into account. This article evaluates and examines recent clean fuels and novel clean technologies...
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Evaluating Gelatin-Based Films with Graphene Nanoparticles for Wound Healing Applications
PublikacjaIn this study, gelatin-based films containing graphene nanoparticles were obtained. Nanoparticles were taken from four chosen commercial graphene nanoplatelets with different surface areas, such as 150 m2/g, 300 m2/g, 500 m2/g, and 750 m2/g, obtained in different conditions. Their morphology was observed using SEM with STEM mode; porosity, Raman spectra and elemental analysis were checked; and biological properties, such as hemolysis...
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Thermal utilization of meat-and-bone meal using the rotary kiln pyrolyzer and the fluidized bed boiler – The performance of pilot-scale installation
PublikacjaThermal utilization of meat-and-bone meal (MBM) is subject to stringent regulations that are meant to provide elimination of any potential pathogens. Incineration as well as other possible routes for thermal conversion of MBM are still at the research state. The universal technology was developed that allows to combust various types of waste organic materials, including animal waste, municipal solid waste and sludge, mixed at any...
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Thermodynamic Cycle Concepts for High-Efficiency Power Plants. Part B: Prosumer and Distributed Power Industry
PublikacjaAn analysis was carried out for different thermodynamic cycles of power plants with air turbines. A new modification of a gas turbine cycle with the combustion chamber at the turbine outlet has been described in the paper. A special air by-pass system of the combustor was applied, and in this way, the efficiency of the turbine cycle was increased by a few points. The proposed cycle equipped with an effective heat exchanger could...
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Adhesive Monitoring with Instrumented Wedge Test
PublikacjaThe wedge test (sometimes called the Boeing wedge test) is amongst the most readily exploitable techniques for assessment of the rate-dependent fracture energy of adhesive materials when used to bond relatively rigid substrates. With its siblings: the double cantilever beam (DCB), and the tapered double cantilever beam (TDCB), a force is applied, essentially in cleavage, to provoke substrate separation perpendicularly to the bondline...
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The voltage on bus bars of the main switchboard of the ferry electrical power system during maneuvering
Dane BadawczeThe dataset is part of the research results on the quality of supply voltage on bus bars of the main switchboard of the ship's electrical power system in different states of ship exploitation. The attached dataset contains the measurement results carried out onboard the ferry during maneuvering.
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The voltage on bus bars of the main switchboard of the ro-ro ship electrical power system during a sea voyage
Dane BadawczeThe dataset is part of the research results on the quality of supply voltage on bus bars of the main switchboard of the ship's electrical power system in different states of ship exploitation. The attached dataset contains the measurement results carried out onboard a ro-ro ship during a sea voyage.
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Reduced-Cost Two-Level Surrogate Antenna Modeling using Domain Confinement and Response Features
PublikacjaElectromagnetic (EM) simulation tools have become indispensable in the design of contemporary antennas. Still, the major setback of EM-driven design is the associated computational overhead. This is because a single full-wave simulation may take from dozens of seconds up to several hours, thus, the cost of solving design tasks that involve multiple EM analyses may turn unmanageable. This is where faster system representations (surrogates)...
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Cost-Efficient Optical Fronthaul Architectures for 5G and Future 6G Networks
PublikacjaFifth-generation and Beyond (5GB) wireless networks have introduced new centralized architectures such as cloud radio access network (CRAN), which necessitate extremely high-capacity low latency Fronthaul (FH). CRAN has many advantageous features in terms of cost reduction, performance enhancement, ease of deployment, and centralization of network management. Nevertheless, designing and deploying a cost-efficient FH is still a...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Ultrasound-assisted wet-impregnation of Ag–Co nanoparticles on cellulose nanofibers: Enhanced catalytic hydrogenation of 4-nitrophenol
PublikacjaIn this study, a novel nanocomposite of bimetallic Ag–Co nanoparticles supported on cellulose nanofibers (CNFs) was synthesised using the ultrasound-assisted wet-impregnation method for catalytic applications. CNFs were prepared from cellulose acetate using the electrospinning technique. Fourier transform infrared spectroscopy (FTIR) analysis confirmed the successful synthesis of CNFs. Further, scanning electron microscopy (SEM)...
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SFEM Analysis of Beams with Scaled Lengths including Spatially Varying and Cross-Correlated Concrete Properties
PublikacjaThis paper presents the results obtained for plain concrete beams under four-point bending with spatially varying material properties. Beams of increasing length but constant depth were analyzed using the stochastic finite element method. Spatial fluctuation of a uniaxial tensile strength, fracture energy and elastic modulus was defined within cross-correlated random fields. The symmetrical Gauss probability distribution function...
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Characterization of glucoamylase immobilized on magnetic nanoparticles
PublikacjaMagnetic support was prepared by precipitation from an alkaline solution of divalent and trivalent iron ions and subsequently was modified with 3-aminopropyltriethoxysilane. FTIR analysis showed existence of a new Si-O-Fe bond in obtained particles. Scanning electronic microscopy images shows that the nanoparticles of all samples have particle size below 30 nm. Glucoamylase AMG 300L was immobilized onto the modified magnetic support...
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The effect of boron concentration on the electrical, morphological and optical properties of boron-doped nanocrystalline diamond sheets: Tuning the diamond-on-graphene vertical junction
PublikacjaIn this paper, the effect of boron doping on the electrical, morphological and structural properties of free-standing nanocrystalline diamond sheets (thickness ~ 1 μm) was investigated. For this purpose, we used diamond films delaminated from a mirror-polished tantalum substrate following a microwave plasma-assisted chemical vapor deposition process, each grown with a different [B]/[C] ratio (up to 20,000 ppm) in the gas phase....
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Adaptive dynamic control allocation for dynamic positioning of marine vessel based on backstepping method and sequential quadratic programming
PublikacjaIt is generally assumed in dynamic positioning of over-actuated marine vessels that the control effectiveness matrix (input matrix) is known and constant, or, in case of fault information, it is estimated by the fault detection and diagnosis system. The purpose of the study is to develop the adaptive dynamic positioning control system for an over-actuated marine vessel in the presence of uncertainties and with emphasis on limited...
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Size effect in concrete beams under bending – influence of the boundary layer and the numerical description of cracks
PublikacjaIn the paper the size effect phenomenon in concrete is analysed. The results of numerical simulations of using FEM on geometrically similar un-notched and notched concrete beams under bending are presented. Concrete beams of four different sizes and five different notch heights under three-point bending test were simulated. In total 18 beams were analysed. Two approaches were used to describe cracks in concrete. First, eXtended...
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Heat Transfer of the Multicolor-Laser-Sources-Irradiated Nanoparticles in Reference to Thermal Processes
PublikacjaUnlike the standard materials, metallic nanoparticles offer enhancing the heat convertion rate which implies the maximum and average temperature boost significantly in the considered system. The work’s purpose is to examine heat transfer in the metallic nanoparticles which have been deposited on a glassy substrate, enabling the nanostructures thermoablation. Furthermore, the functionalized substrate is irradiated with multicolor-laser-sources,...