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Wyniki wyszukiwania dla: PROTEIN-STRUCTURE MODELING, COARSE GRAINING, UNRES MODEL OF POLYPEPTIDE CHAINS, MOLECULAR DYNAMICS, DATA-ASSISTED SIMULATIONS
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Management of seaport critical infrastructures of integrated sea-land transport chains
PublikacjaW morsko-lądowych łańcuchach transportowych logistyczne procesy integracyjne przebiegają pomiędzy trzema podstawowymi ogniwami: żeglugą morską, portami morskimi i transportem zaplecza. W tym ujęciu morsko-lądowe łańcuchy transportowe, które stanowią przestrzenno-czasową kombinację lądowych i morskich ogniw transportowych, stają się także najwyższą formą integracji portów i żeglugi z innymi gałęziami transportu, wymagającą stałego...
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Quasibound states and transport characteristics of Au chains with a substitutional S impurity
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GBTX emulator for development and special versions of GBT-based readout chains
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Surface Structure of Components Created by Stereolitography
PublikacjaStereolithography is an additive rapid prototyping method. This method is based on the principle of solidifying a liquid photopolymer (resin) by laser radiation. Models obtained with this method are characterized by a specific surface structure called “stairstep effect”. It causes that, the surface should be processed by additional finishing (postprocessing). To minimize the additional machining process, the model should be set...
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Numerical solution of threshold problems in epidemics and population dynamics
PublikacjaA new algorithm is proposed for the numerical solution of threshold problems in epidemics and population dynamics. These problems are modeled by the delay-differential equations, where the delay function is unknown and has to be determined from the threshold conditions. The new algorithm is based on embedded pair of continuous Runge–Kutta method of order p = 4 and discrete Runge–Kutta method of order q = 3 which is used for the...
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Multibeam sonar data processing for seafloor characterisation
PublikacjaThe approach to seafloor characterisation was investigated. It relies on calculation of several descriptors (parameters) related to seabed type using three types of multibeam sonar data obtained during seafloor sensing: 1) the grey-level sonar images of seabed, 2) the 3D model of the seabed surface which consist of (x, y, z) points, 3) the set of time domain echo envelopes corresponding to several beams. The proposed method has...
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Experimental tuning of AuAg nanoalloy plasmon resonances assisted by machine learning method
PublikacjaPlasmonic nanostructures based on AuAg nanoalloys were fabricated by thermal annealing of metallic films in an argon atmosphere. The nanoalloys were chosen because they can extend the wavelength range in which plasmon resonance occurs and thus allow the design of plasmonic platforms with the desired parameters. The influence of initial fabrication parameters and experimental conditions on the formation of nanostructures was investigated....
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Comparison of Air-Assisted, Vortex-Assisted and Ultrasound-Assisted Dispersive Liquid–Liquid Microextraction for the Determination of BTEX Compounds in Water Samples Prior to GC-FID Analysis
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Development and validation of lumbar spine finite element model
PublikacjaThe functional biomechanics of the lumbar spine have been better understood by finite element method (FEM) simulations. However, there are still areas where the behavior of soft tissues can be better modeled or described in a different way. The purpose of this research is to develop and validate a lumbar spine section intended for biomechanical research. A FE model of the 50th percentile adult male (AM) Total Human Model for Safety...
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Positron binding to alkali-metal hydrides: The role of molecular vibrations
PublikacjaThe bound vibrational levels for J=0 have been computed for the series of alkali-metal hydride molecules from LiH to RbH, including NaH and KH. For all four molecules the corresponding potential-energy curves have been obtained for each isolated species and for its positron-bound complex (e+XH). It is found that the calculated positron affinity values strongly depend on the molecular vibrational state for which they are obtained...
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REVERSE MODELLING OF MICROSEISMIC WAVES PROPAGATION FOR THE INTERPRETATION OF THE DATA FROM HYDRAULIC FRACTURING MONITORING IN POLAND
PublikacjaA hydraulic fracturing job was performed to stimulate gas flow from a horizontal wellbore located in Poland. The whole operation was overseen by means of microseismic monitoring. For this purpose, an array of 12000 geophones was deployed on ground in form of patches distributed unevenly in a region of 4km from the wellbore. The array was constantly recording seismic signals during whole fracturing processed. Such recorded signals...
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Optimized Computational Intelligence Model for Estimating the Flexural Behavior of Composite Shear Walls
PublikacjaThis article presents a novel approach to estimate the flexural capacity of reinforced concrete-filled composite plate shear walls using an optimized computational intelligence model. The proposed model was developed and validated based on 47 laboratory data points and the Transit Search (TS) optimization algorithm. Using 80% of the experimental dataset, the optimized model was selected by determining the unknown coefficients of...
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On the validation of the LS-DYNA Geo Metro numerical model
PublikacjaThe paper presents experiences gained during work with numerical model of Geo Metro vehicle used for simulations of crash tests with road safety barriers. Attention is drawn to the subject of tire/wheel breakage during collision events. Some methods for improvement of the model are presented in the paper. Several results for the normative vehicle numerical tests are introduced. Simulations were carried out using LS-DYNA finite...
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Processing of Satellite Data in the Cloud
PublikacjaThe dynamic development of digital technologies, especially those dedicated to devices generating large data streams, such as all kinds of measurement equipment (temperature and humidity sensors, cameras, radio-telescopes and satellites – Internet of Things) enables more in-depth analysis of the surrounding reality, including better understanding of various natural phenomenon, starting from atomic level reactions, through macroscopic...
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Rediscovering Automatic Detection of Stuttering and Its Subclasses through Machine Learning—The Impact of Changing Deep Model Architecture and Amount of Data in the Training Set
PublikacjaThis work deals with automatically detecting stuttering and its subclasses. An effective classification of stuttering along with its subclasses could find wide application in determining the severity of stuttering by speech therapists, preliminary patient diagnosis, and enabling communication with the previously mentioned voice assistants. The first part of this work provides an overview of examples of classical and deep learning...
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Reliability Analysis of Data Storage Using Survival Signature and Logic Differential Calculus
PublikacjaThe Data storage system is an important part of any information system. All the necessary data that must be available for the successful operation of the information system are stored here. Therefore, it is advisable to think about the reliability of such a data storage system. As part of reliability engineering, it is possible to perform a reliability analysis of any system. Therefore, the data storage system can be analyzed as...
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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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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublikacjaDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublikacjaDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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EXPERIMENTS AND SIMULATIONS FOR LAPAROSCOPICVENTRAL HERNIA REPAIR IMPROVEMENT
PublikacjaThe authors conducted a wide experimental and numerical study in order to determine effective approaches in the laparoscopic VH repair. At first the study covered identification of mechanical properties of the abdominal fascia, implants, tacks and transabdominalsutures. Basis on these data, the one and two-dimensional mathematical models were formulated and a number of numerical static and dynamic analyses were carried out. Then...
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Elimination of clicks from archive speech signals using sparse autoregressive modeling
PublikacjaThis paper presents a new approach to elimination of impulsivedisturbances from archive speech signals. The proposedsparse autoregressive (SAR) signal representation is given ina factorized form - the model is a cascade of the so-called formantfilter and pitch filter. Such a technique has been widelyused in code-excited linear prediction (CELP) systems, as itguarantees model stability. After detection of noise pulses usinglinear...
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Model of a Maturity Capsule in Managing IT Projects
PublikacjaThe main purpose of this article is to present a report on the development of a model of information technology management (MITM). This model is an answer to the need to support decision making in the selection of methods and information technologies. This article presents a multisequential model (MSM) of technology selection and a model for initial processing procedures (IPP) necessary for the MITM model. The presentation of the...
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Quality Modeling in Grid and Volunteer-Computing Systems
PublikacjaA model of computational quality in large-scale computing systems was presented in the previous chapter of this book. This model describes three quality attributes: performance, reliability and energy efficiency. We assumed that all processes in the system are incessantly ready to perform calculations and that communication between the processes occurs immediately. These assumptions are not true for grid and volunteer computing...
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Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function
PublikacjaAmphotericin B (AmB), one of the most powerful but also toxic drugs used to treat systemic mycoses, is believed to selectively permeabilize fungal cell membranes to ions in a sterol-dependent manner. Unfortunately, the structure of the biologically active AmB channels has long eluded researchers, obstructing the design of safer alternatives. Here, we investigate the structural and thermodynamic aspects of channel formation, stability,...
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Influence of dopants on structure of polycrystalline bismuth niobate
PublikacjaBismuth niobate (BiNbO4) has attracted attention as a low-fired ceramics with promising microwave application potential. BiNbO4 ceramics was fabricated by mixed oxide method and sintered at temperature T<1000˚C. As the sintering aids a small amount of CuO oxide was used. The crystalline structure of the ceramic samples was examined by X-ray diffraction method at room temperature. The Rietveld refinement method was used for analysis...
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Modeling the application of steel slag in stabilizing expansive soil
PublikacjaThe objective of this study was to evaluate the suitability of steel slag as an additive to the engineering properties of weak clay soil. Different geotechnical laboratory tests were conducted on both stabilized and natural soils. Steel slag (SS) was added at a rate of 0, 5, 10, 15, 20, and 25% to the soil. Specific gravity, grain size analysis, Atterberg limit test, compaction test, free swell, California bearing ratio (CBR),...
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublikacjaA brief review of some recent variable-fidelity aerodynamic shape optimization methods is presented.We discuss three techniques that—by exploiting information embedded in low-fidelity computationalfluid dynamics (CFD) models—are able to yield a satisfactory design at a low computational cost, usu-ally corresponding to a few evaluations of the original, high-fidelity CFD model to be optimized. Thespecific techniques considered here...
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Remarks on steam condensation modeling related to steam turbine large output
PublikacjaIn the paper numerical simulations have been performed to predict the performance of the diferent steam models. All of the considered models of steam condensation have been validated on the base of benchmark experiment employing expansion in nozzle and next on the low pressure part of the steam turbine equipped with the so-called Baumann stage. For numerical analysis three models have been finally used - the ideal steam model without...
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Rapid Yield Optimization of Miniaturized Microwave Passives by Response Features and Variable-Fidelity EM Simulations
PublikacjaThe operation of high-frequency devices, including microwave passive components, can be impaired by fabrication tolerances but also incomplete knowledge concerning operating conditions (temperature, input power levels) and material parameters (e.g., substrate permittivity). Although the accuracy of manufacturing processes is always limited, the effects of parameter deviations can be accounted for in advance at the design phase...
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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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DATA JOURNALS AND DATA PAPERS IN VARIOUS RESEARCH AREAS AND SCIENTIFIC DISCIPLINES – BIBLIOMETRIC ANALYSIS BASED ON INCITES
PublikacjaThe main aim of this work is to provide insight into a bibliometric analysis of Data Journals and Data Papers in terms of research areas, disciplines, publication year and country. In particular, we calculated many bibliometric indicators, especially: the number of publications and citations. Furthermore, this work also investigated the top 20 journals in which scientists published the largest number of Data Papers. It was found...
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Limitations of WSSUS modeling of stationary underwater acoustic communication channel
PublikacjaPerformances of underwater acoustic communication (UAC) systems are strongly related to specific propagation conditions of the underwater channel. Due to their large variability, there is a need for adaptive matching of the UAC systems signaling to the transmission properties of the channel. This requires a knowledge of instantaneous channel characteristics, in terms of the specific parameters of stochastic models. The wide-sense...
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Optical investigation of molecular structure of sophisticated materials forphotonics. Photonics Applications in Astronomy, Communications, Industry and High Energy Physics Experiments.
PublikacjaZastosowano komplementarne metody optyczne: spektroskopię ramanowską oraz spektroskopię w podczerwieni do badania reakcji zachodzących w czasie wytwarzania polimerów hybrydowych metodą zol-żel. Otrzymane rezultaty umożliwiły uszczegółowienie opisu reakcji hydrolizy monomerów w trakcie żelowania.
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How water mediates the long-range interactions between remote protein molecules
PublikacjaThe high crowding of macromolecules in the cytoplasm affects the processes that occur inside a living cell. It can, for example, promote the forming of various loosely connected structures of proteins. It also means that bulk water is, essentially, not present there. The relatively thin layer of solvent that separates macromolecules may be able to participate in the long-range interactions between them and make them respond to...
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ARIMA vs LSTM on NASDAQ stock exchange data
PublikacjaThis study compares the results of two completely different models: statistical one (ARIMA) and deep learning one (LSTM) based on a chosen set of NASDAQ data. Both models are used to predict daily or monthly average prices of chosen companies listed on the NASDAQ stock exchange. Research shows which model performs better in terms of the chosen input data, parameters and number of features. The chosen models were compared using...
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Novel Structure and EM-Driven Design of Small UWB Monopole Antenna
PublikacjaA novel structure of a small UWB monopole antenna is presented. In our approach, a compact size is achieved by means of a meander line for current path enlargement as well as the two parameterized slits that introduce additional degrees of freedom helping to ensure good impedance matching. The antenna design is carried out using surrogate-based optimization involving variable-fidelity EM simulations. This allows us to simultaneously...
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Redundantly Actuated 3RRR Parallel Planar Manipulator - Numerical Analyses of its Dynamics Sensitivity on Modifications of its Platform’s Inertia Parameters
PublikacjaIn the paper, numerical analyses, as well as dynamics of a complex mechanism, are presented. Two objectives are crucial for the paper: inverse dynamic model is needed (dedicated to be use in the model predictive controller); an identification method is searched (some trajectory parameters are controlled, when specific trajectory is tracked under an open-loop model-based control), as selected parameters must be identified for the...
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Effects of Contamination with Gasoline and Diesel Oil on Shear Strength of Coarse Grained Soil
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TIME SERIES DATA FOR 3D FLOOD MAPPING
PublikacjaThanks to the ability to collect information about large areas and with high frequency in time areas threatened by floods can be closely monitored. The effects of flooding are socio-economic losses. In order to reduce those losses, actions related to the determination of building zones are taken. Moreover, the conditions to be met by facilities approved for implementation in such areas are determined. Therefore, satellite data...
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Dynamic Modeling of COVID-19 Disease with Impact of Lockdown in Pakistan and Malaysia
PublikacjaBeing researchers, it is an utmost responsibility to provide insight on social issues thus, this work addresses the dynamic modeling of first and most contagious disease named as COVID-19 caused by coronavirus. The first case of COVID-19 appeared in Pakistan was on 26th February 2020 and in Malaysia on 27th February 2020; both patients had foreign travel history. In the paper, the number of total affected cases and total deaths...
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Antimony substituted lanthanum orthoniobate proton conductor – structure and electronic properties.
PublikacjaX‐ray and neutron diffraction have been utilized to analyze the crystalline and electronic structure of lanthanum orthoniobate substituted by antimony. Using X‐ray absorption spectroscopy and photoelectron spectroscopy, changes in the electronic structure of the material upon substitution have been analyzed. The structural transition temperature between fergusonite and scheelite phases for 30 mol% antimony substitution was found...
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Mathematical model of pennate muscle
PublikacjaThe purpose of this study is to create a new mathematical model of pennate striated skeletal muscle. This new model describes behaviour of isolated flat pennate muscle in two dimensions (2D) by taking into account that rheological properties of muscle fibres depend on their planar arrangement. A new mathematical model is implemented in two types: 1) numerical model of unipennate muscle (unipennate model); 2) numerical model of...
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Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublikacjaAbstract A series of diaminium thiosulfates, derivatives of diamines: NH2CH2CH(CH3)NH2 (1) and NH2(CH2)nNH2, n = 3-6 (2-5 respectively)and thiosulfuric acid were prepared and their structures determined by crystal X-ray diffraction analysis. Compounds 1, 2 and 4 turned out to be hydrates. The crystal structure of 1,2-proylenediaminium thiosulfate is chiral and exhibits spontaneous resolution. Crystals for both enantiomers...
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Negative Poisson’s ratio from pentagons: A new auxetic structure combining three different auxetic mechanisms
PublikacjaA novel class of two-dimensional auxetic structures based on the pentagon motif is proposed. Their mechanical properties are investigated by combining molecular mechanics simulations with a simple three-parameter mechanical model which assumes perfectly elastic behavior. It is predicted that the proposed structures – termed as double re-entrant honeycomb – may possess unique mechanical characteristics, which include complete and...
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Surrogate-assisted EM-driven miniaturization of wideband microwave couplers by means of co-simulation low-fidelity models
PublikacjaThis article proposes a methodology for rapid design optimization of miniaturized wideband couplers. More specifically, a class of circuits is considered, in which conventional transmission lines are replaced by their abbreviated counterparts referred to as slow-wave compact cells. Our focus is on explicit reduction of the structure size as well as on reducing the CPU cost of the design process. For the sake of computational feasibility,...
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Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment
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Three-dimensional conceptual model for service-oriented simulation
Publikacjan this letter, we propose a novel three-dimensional conceptual model for an emerging service-oriented simulation paradigm. The model can be used as a guideline or an analytic means to find the potential and possible future directions of the current simulation frameworks. In particular, the model inspects the crossover between the disciplines of modeling and simulation, service-orientation, and software/systems engineering. Finally,...
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Evaluation of position estimation based on accelerometer data
PublikacjaThe paper concerns the problem of integrating data from accelerometers. A suitable model of a MEMS accelerometer is presented which is a part of inertial measurement units (IMU). Such units allow to measure orientation as well as to localize systems. They also appear to be applicable for systems positioning. The main purpose of the paper is to discuss conditions that must be satisfied to calculate the location of the sensor by...
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Deposition of phosphate coatings on titanium within scaffold structure
PublikacjaPurpose: Existing knowledge about the appearance, thickness, and chemical composition of phosphate coatings on titanium inside porous structures is insufficient. Such knowledge is important for the design and fabrication of porous implants. Methods: Metallic scaffolds were fabricated by selective laser melting of 316L stainless steel powder. Phosphate coatings were deposited on Ti sensors placed either outside the scaffolds or...