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Search results for: Reax Force Field
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Analiza pola magnetycznego wewnątrz i na zewnątrz cienkościennego obiektu ferromagnetycznego = An analisis of magnetic field inside and outside thin-walled ferromagnetic object
PublicationAnomalia wnoszona przez obiekt ferromagnetyczny znajdujący się w ziemskim polu magnetycznym związana jest z jego namagnesowaniem stałym i indukowanym.W pracy przedstawiono wyniki badań symulacyjnych dotyczące rozkładu indukowanego pola magnetycznego wewnątrz i na zewnątrz obiektu ferromagnetycznego odpowiadającemu kadłubowi okrętu. Analizę numeryczną przeprowadzono w pakiecie OPERA 3d.
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An Elite Bronze Age Double-Horse Burial from Western Ukraine and the Chariot Package Dissemination
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Magnetic field-induced electric quadrupole moment in the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla elektrycznego momentu kwadrupolowego, indukowanego przez zewnętrzne pole magnetyczne w relatywistycznym atomie wodoropodobnym w stanie podstawowym. Wykazano, że jest to efekt czysto relatywistyczny.
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Investigations of quasi-static vortex structures in 2D sand specimen under passive earth pressure conditions based on DEM and Helmholtz-Hodge vector field decomposition.
PublicationArtykuł przedstawia wyniki obliczeń quasi-statycznych struktur wirowych w 2-wymiarowej próbce piasku w warunkach pasywnego parcia gruntu. Zastosowano metodę elementów dyskretnych i dekompozycję Helmholtza-Hodge’a pola wektorowego. Stwierdzono bliską zależność między wirami a miejscem powstania strefy lokalizacji odkształceń stycznych.
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TU-D-BRB-09: Dosimetric Validation of the Proton-Sensitive BANG® 3 PRO-2 Polymer Gel Dosimeter Irradiated by Single Field Therapeutic Proton Beams
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Computational Fluid Dynamic study on the wind characteristics of a multifunctional building system model in developed coastal cities
PublicationThis paper presents an approach for providing innovative technology by applying fluid mechanics to the field of architectural design. The aim is to make a building’s shape profitable and strengthen environmental protection by using the wind force to create an integrated wind absorption definition for a multifunctional building system model. Furthermore, taking control of the wind flow over an object can have an impact on not only...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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On the Nonlinear Effects of Magnetoacoustic Perturbations in a Perfectly Conducting Viscous and Thermoconducting Gas
PublicationNonlinear effects of planar and quasi-planar magnetosound perturbations are discussed. The plasma is as- sumed to be a Newtonian thermoconducting gas with infinite electrical conductivity permeated by a magnetic field orthogonal to the trajectories of gas particles. Generation of the non-wave modes (magnetoacoustic heating and streaming) in the field of periodic and aperiodic magnetoacoustic perturbations is discussed. The results...
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Self-organized multilayered graphene-boron doped diamond hybrid nanowalls for high performance electron emission devices
PublicationCarbon nanomaterials like nanotubes, nanoflakes/nanowalls and graphene have been used as electron sources due to their superior field electron emission (FEE) characteristics. Nevertheless, these materials show poor stability and a short lifetime, preventing them from being used in practical device applications. The intention of this study was to find an innovative nanomaterial, possessing both high robustness and reliable FEE behavior....
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The Influence of External Additional Loading on the Muscle Activity and Ground Reaction Forces during Gait
PublicationAsymmetrical external loading acting on the usculoskeletal system is generally considered unhealthy. Despite this knowledge, carrying loads in an asymmetrical manner like carrying on one shoulder, with one hand, or on the strap across the torso is a common practice. This study is aimed at presenting the effects of the mentioned load carrying methods on muscle activity assessed by using thermal field and ground reaction forces....
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublicationACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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generation of the vorticity mode by sound in a bingham plastic
PublicationThis study investigates interaction between acoustic and non-acoustic modes, such as vorticity mode,in some class of a non-newtonian fluid called Bingham plastic. The instantaneous equations describinginteraction between different modes are derived. The attention is paid to the nonlinear effects in the fieldof intense sound. The resulting equations which describe dynamics of both sound and the vorticity modeapply to both periodic...
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Koncepcja i symulacja polowa generatora o zmiennej częstotliwości. Zastosowanie w autonomicznych systemach elektroenergetycznych = Conception and field simulations of a variable frequency generator. Application for autonomous power generation system
PublicationStreszczenie angielskie: This paper covers a conception and simulation results for a brushless synchronous generator working with variable speed in an autonomous energy generation system (e.g. airplane power grid, hybrid vehicle, micro-CHP). The papers has two parts: presentation of the generator conception used in modern autonomous energy generation systems, and simulation results using filed model elaborated in Flux2D software....
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Solubility of carbon dioxide in water: Some useful results for hydrate nucleation
PublicationIn this paper, the solubility of carbon dioxide (CO2) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and the TraPPE model for CO2. In particular, the solubility of CO2 in water when in contact with the CO2 liquid phase and the solubility of CO2 in water when in contact with the hydrate have been determined. The solubility of CO2 in a liquid–liquid...
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Non-Coaxially Rotating Motion in Casson Martial along with Temperature and Concentration Gradients via First-Order Chemical Reaction
PublicationThe effect of non-coaxial rotation on the transport of mass subjected to first-order chemical reaction is studied analytically. The effects of thermal radiation, buoyancy, constructive and destructive chemical reactions along with Casson fluid in rotating frame are discussed. Time evolution of primary and secondary velocities, energy and solute particles are analyzed. The behavior of flow under the variation of intensity of magnetic...
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Bio and slide biobearings, their lubrication by non-newtonian fluids and application in non-conventional systems. Vol. 1, Principles of human joint lubrication with non-newtonian liquids for deformable bone and cartilage in magnetic field
PublicationW monografii przedstawiono zasady smarowania stawów człowieka o odkształcalnych chrząstkach i powierzchniach kostnych w polach indukcji magnetycznej. Uwzględnione zostały nienewtonowskie, lepkosprężyste właściwości cieczy synowialnych jako czynnika smarującego. Monografia prezentuje rozkłady wartości ciśnienia i nośności stawów człowieka w warunkach niestacjonarnego smarowania dla drgań o różnych amplitudach i częstotliwościach...
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Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublicationOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Impact of Boundary Conditions on Acoustic Excitation of EntropyPerturbations in a Bounded Volume of Newtonian Gas
PublicationExcitation of the entropy mode in the field of intense sound, that is, acoustic heating, is theoreticallyconsidered in this work. The dynamic equation for an excess density which specifies the entropy mode,has been obtained by means of the method of projections. It takes the form of the diffusion equation withan acoustic driving force which is quadratically nonlinear in the leading order. The diffusion coefficient isproportional...
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Magnetoacoustic Heating of Plasma Caused by Periodic MagnetosoundPerturbations with Discontinuities in a Quasi-Isentropic Magnetic Gas
PublicationThe magnetoacoustic heating of plasma by harmonic or periodic saw-tooth perturbations at a trans-ducer is theoretically studied. The planar fast and slow magnetosound waves are considered. The wavevector may form an arbitrary angleθwith the equilibrium straight magnetic field. In view of variableθand plasma-β, the description of magnetosound perturbations and appropriate magnetosound heatingis fairly difficult. The scenario of...
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Polska leksykografia terminologiczna z komponentem rosyjskim z dziedziny nauk prawnych. Bibliografia słowników za lata 1803–2014, [Polish terminological lexicography in the field of legal science including a Russian component. A bibliography of dictionaries published between 1803–2014]
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Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation
PublicationIn this paper, the solubility of methane in water along the 400 bar isobar is determined by computer simulations using the TIP4P/Ice force field for water and a simple LJ model for methane. In particular, the solubility of methane in water when in contact with the gas phase and the solubility of methane in water when in contact with the hydrate has been determined. The solubility of methane in a gas–liquid system decreases as temperature...
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Assessment of dynamic characteristics of thin cylindrical sandwich panels with magnetorheological core
PublicationBased on the equivalent single-layer linear theory for laminated shells, free and forced vibrations of thin cylindrical sandwich panels with magnetorheological core are studied. Five variants of available magnetorheological elastomers differing in their composition and physical properties are considered for smart viscoelastic core. Coupled differential equations in terms of displacements based on the generalized kinematic hypotheses...
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A PRELIMINARY STUDY ON THE OPTIMAL CHOICE OF AN IMPLANT AND ITS ORIENTATION IN VENTRAL HERNIA REPAIR
PublicationThis paper addresses the problem of ventral hernia repair. The main goals are to find an optimal surgical mesh for hernia repair and to define its optimal orientation in the abdominal wall to minimise the maximum force at the tissue-implant juncture. The optimal mesh is chosen from a set of orthotropic meshes with different stiffness ratios for typical hernia placement in the abdominal area. The implant is subjected to an anisotropic...
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Application of magnetic nanoparticles for magnetic solid-phase extraction in preparing biological, environmental and food samples
PublicationThe need to obtain meaningful results as the basis for determining the content of trace amounts of analytes has become the driving force behind the development of modern analytical techniques, including sample-preparation techniques, such as solid-phase extraction (SPE). Recently, great interest was aroused in the use of magnetic nanoparticles (MNPs) in SPE. These materials exhibit high selectivity, and, in small amounts, can provide...
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REVIEW OF CURRENT RESEARCH ON CHITOSAN AS A RAW MATERIAL IN THREE-DIMENSIONAL PRINTING TECHNOLOGY IN BIOMEDICAL APPLICATIONS
PublicationThree-dimensional (3D) biomaterial manufacturing strategies show an extraordinary driving force for the development of innovative solutions in the biomedical sector, including drug delivery systems, disease modelling and tissue and organ engineering. Due to its remarkable and promising biological and structural properties, chitosan has been widely studied for decades in several potential applications in the biomedical field. However,...
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UNRES-GPU for Physics-Based Coarse-Grained Simulations of Protein Systems at Biological Time- and Size-Scales
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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Long‐time scale simulations of virus‐like particles from three human‐norovirus strains
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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Combined numerical and experimental approach to determine numerical model of abdominal scaffold
PublicationA proper junction of the prosthesis and the abdominal wall is important in successful hernia repair. The number of tacks should be balanced to assure appropriate mesh fixation and not to induce post-operative pain. Numerical simulations help to find this balance. The study is aimed at creating a proper numerical model of a knitted surgical mesh subjected to boundary conditions and load occurring in the abdominal cavity. Continuous,...
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Acoustic heating produced in the thermoviscous flow of a bingham plastic
PublicationThis study is devoted to the instantaneous acoustic heating of a Bingham plastic. The model of the Bingham plastic's viscous stress tensor includes the yield stress along with the shear viscosity, which differentiates a Bingham plastic from a viscous Newtonian fluid. A special linear combination of the conservation equations in differential form makes it possible to reduce all acoustic terms in the linear part of of the final equation...
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Influence of compaction effectiveness on interlayer bonding of asphalt layers
PublicationThe paper presents the results of research on the interlayer bonding of asphalt layers compacted in the laboratory and in the field. To measure the interlayer bonding at a temperature of 20°C the Leutner test apparatus was used and load was applied at a rate of 50 mm/minute. Three types of interlayer interfaces were tested: no tack coat and tack coats made of two types of the pure bitumen emulsions. Four compaction techniques were...
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Acoustic heating produced in the thermoviscous flow of a Bingham plastic
PublicationThis study is devoted to the instantaneous acoustic heating of a Bingham plastic. The model of the Bingham plastic's viscous stress tensor includes the yield stress along with the shear viscosity, which differentiates a Bingham plastic from a viscous Newtonian fluid. A special linear combination of the conservation equations in differential form makes it possible to reduce all acoustic terms in the linear part of of the final equation...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublicationIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Electromodulation of photoluminescence in vacuum-evaporated films of bathocuproine
PublicationElectric field-modulated photoluminescence (EML) was measured in vacuum-evaporated films of bathocuproine (BCP), electron-transporting material commonly used in organic light-emitting diodes (OLEDs). The external electric field of 106 V/cm strength decreases long-wavelength photoluminescence (PL) up to 10% but the same effect on short-wavelength PL is above one order of magnitude smaller. The distinctive difference between the...
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Extended duration running and impulse loading characteristics of an acoustic bearing with enhanced geometry
PublicationThis paper presents performance during prolonged running of the acoustic bearing when PZTs are switched off and when they are switched on. The effect of active PZT on shaft’s displacements in X and Y directions is clearly demonstrated. Performance of the acoustic bearing was also assessed when an impulse force was applied to the running shaft at speed. Once again the benefits of having PZTs active are beyond doubt. The instability...
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Wpływ strat mechanicznych w siłowniku teleskopowym zespołu zagęszczającego w pojeździe do usuwania odpadów z pojemników na skuteczność prasowania odpadów
PublicationHydraulic telescopic cylinders are used to power the moving wall of rear loader garbage trucks equipped with the traditional "sweep and slide" system. As the garbage compression force is directly dependent on the resistance force of the moving wall, losses in the hydraulic telescopic cylinder influence the compaction process. Taking them into account in the control system may improve the operation of the compaction...
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Polska leksykografia terminologiczna z komponentem rosyjskim z zakresu ekonomii, handlu i zarządzania. Bibliografia słowników wydanych w latach 1887–2015 [Polish terminological lexicography in the field of economics, trade, management, including a Russian component. A bibliography of dictionaries published between 1887–2015]
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The significance of the properties of water for the working cycle of the kinesin molecular motor
PublicationExplicit solvent molecular dynamics simulations were performed in this study to investigate and discuss several aspects of the influence of the properties of water on the working cycle of a molecular motor from the kinesin superfamily. The main objects of attention were: the binding of the neck linker and the association of the kinesin and the tubulin. The docking of the neck linker is considered a crucial event during the working...
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AFM-assisted investigation of conformal coatings in electronics
PublicationPurpose – This paper aims to presents a new method of investigation of local properties of conformal coatings utilized in microelectronics. Design/methodology/approach – It is based on atomic force microscopy (AFM) technique supplemented with the ability of local electrical measurements, which apart from topography acquisition allows recording of local impedance spectra, impedance imaging and dc current mapping. Potentialities...
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Multimodal analysis of traction forces and the temperature dynamics of living cells with a diamond-embedded substrate
PublicationCells and tissues are constantly exposed to chemical and physical signals that regulate physiological and pathological processes. This study explores the integration of two biophysical methods: traction force microscopy (TFM) and optically detected magnetic resonance (ODMR) to concurrently assess cellular traction forces and the local relative temperature. We present a novel elastic substrate with embedded nitrogen-vacancy microdiamonds...
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Brownian Motion in Optical Tweezers, a Comparison between MD Simulations and Experimental Data in the Ballistic Regime
PublicationThe four most popular water models in molecular dynamics were studied in large-scale simulations of Brownian motion of colloidal particles in optical tweezers and then compared with experimental measurements in the same time scale. We present the most direct comparison of colloidal polystyrene particle diffusion in molecular dynamics simulations and experimental data on the same time scales in the ballistic regime. The four most...
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MARSTRUCT benchmark study on nonlinear FE simulation of an experiment of an indenter impact with a ship side-shell structure
PublicationThis paper presents a benchmark study on collision simulations that was initiated by the MARSTRUCT Virtual Institute. The objective was to compare assumptions, finite element models, modelling techniques and experiences between established researchers within the field. Fifteen research groups world-wide participated in the study. An experiment involving a rigid indenter penetrating a ship-like side structure was used as the case...
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Improvement of Thrust Bearing Calculation Considering the Convectional Heating within the Space between the Pads
PublicationA modern thrust bearing tool is used to estimate the behavior of tilting pad thrust bearings not only in the oil film between pad and rotating collar, but also in the space between the pads. The oil flow in the space significantly influences the oil film inlet temperature and the heating of pad and collar. For that reason, it is necessary to define an oil mixing model for the space between the pads. In the bearing tool, the solutions...
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Stability of truss with side - supports. The case of linear and rotational elastic supports
PublicationThe research is devoted to study lateral buckling of truss with linear and rotational elastic side-supports. Geometrically nonlinear analysis of example truss with linear and rotational elastic sidesupports is carried out. The limit normal force in compressed chord of the truss due to stiffness of side supports is calculated. The elastic support reaction in relation to force in compressed chordand coefficient of buckling length...
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New Trends in Sample Preparation Techniques for the Analysis of the Residues of Pharmaceuticals in Environmental Samples
PublicationPharmaceutical residues in the environment is a field of special interest due to the adverse effects to either human health or aquatic and soil environment. Pharmaceuticals have been already detected in underground, surface and wastewaters, soils, manure and sediments. The growing awareness of environmental pollution arising from human activity forces the need for their comprehensive determination. Environmental samples are complex...
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Rheology of Variable Viscosity‐Based Mixed Convective Inclined Magnetized Cross Nanofluid with Varying Thermal Conductivity
PublicationCross nanofluid possesses an extraordinary quality among the various fluidic models to explore the key characteristics of flowing fluid during very low and very high shear rates and its viscosity models depend upon shear rate. The current study establishes the numerical treatment regarding variable viscosity‐based mixed convective inclined magnetized Cross nanofluid with var‐ ying thermal conductivities over the moving permeable...
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Effect of surface on the flexomagnetic response of ferroic composite nanostructures; nonlinear bending analysis
PublicationOur analysis incorporates the geometrically nonlinear bending of the Euler-Bernoulli ferromagnetic nanobeam accounting for a size-dependent model through assuming surface effects. In the framework of the flexomagnetic phenomenon, the large deflections are investigated referring to von-Kármán nonlinearity. Employing the nonlocal effects of stress coupled to the gradient of strain generates a scale-dependent Hookean stress-strain...
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Impact damage in SiO2 nanoparticle enhanced epoxy – Carbon fibre composites
PublicationLow velocity impact behaviour of nano-SiO2 enhanced carbon fibre/epoxy composites for naval applications is reported. Epoxy resin matrix was enhanced by 1- 8 wt% SiO2 nanoparticles, based on industrial surface-modified nanosilica. Impact parameters: force, deformation, energy, damage size were recorded. The most pronounced effect was damage size decrease; e.g. ∼28% recorded by infrared thermography and X-ray computed radiography...
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Application of dynamic impedance spectroscopy to scanning probe microscopy.
PublicationDynamic impedance spectroscopy, designed for measuring nonstationary systems, was used in combination with scanning probe microscopy. Using this approach, impedance mapping could be carried-out simultaneously with topography scanning. Therefore, correlation of electrical properties with particular phases of an examined sample was possible. The sample used in this study was spheroidal graphite cast iron with clearly defined phases...
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The optimization of enzyme immobilization at Au-Ti nanotextured platform and its impact onto the response towards glucose in neutral media
PublicationThe market of non-invasive glucose sensors is drastically growing due to increasing number of people suffering from diabetes. Therefore, there is a significant need for any improvement in the field of biosensors that can be used for monitoring glucose level in human body. In recent years the emphasis is put onto the modification of electrode material with enzymes possessing recognition centre specific towards particular molecules....