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Wyniki wyszukiwania dla: molecular dynamic simulation
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Merton-type default risk and financial performance: the dynamic panel moderation of firm size
PublikacjaPurpose – The main purpose of this study is to evaluate the probability of default and examine the relationship between default risk and financial performance, with dynamic panel moderation of firm size. Design/methodology/approach – This study utilizes a total of 1,500 firm-year observations from 2013 to 2018 using dynamic panel data approach of generalized method of moments to test the relationship between default risk and financial...
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The influence of dynamic load changes on temporary impedance in hydrogen fuel cells, selection and validation of the electrical equivalent circuit
PublikacjaTo achieve optimal performance of a fuel cell, a reliable monitoring and diagnostic method is required. The currently utilized methods give limited information or they are impossible to use under dynamic working conditions. To obtain comprehensive information about the fuel cell operation we utilized novel dynamic electrochemical impedance spectroscopy. Impedance measurements in dynamic mode were performed on a hydrogen fuel cell,...
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Modified nanodiamond particle size studies by means of dynamic light scattering technique
PublikacjaThe Methods Utilizing the Phenomena of Light Scattering to Measure Particle Size distribution in different solvent, such as deionise water and alcohol and also to study the various structural formation when nanodiamond solution is placed on silicon surface. The purpose of this research project is divided into two parts to configure the measurement units for examining modified nanodiamond particles, examination...
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Modified nanodiamond particle size studies by means of dynamic light scattering technique
PublikacjaThe Methods Utilizing the Phenomena of Light Scattering to Measure Particle Size distribution in different solvent, such as deionise water and alcohol and also to study the various structural formation when nanodiamond solution is placed on silicon surface. The purpose of this research project is divided into two parts to configure the measurement units for examining modified nanodiamond particles, examination...
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Research on the effect of low-sulphur marine fuels on the dynamic characteristics of a CI engine
PublikacjaThe implementation of low-sulphur, so-called modified marine fuels into operation requires prior labora- tory engine tests to assess the energy, emission and structural effects of their usage. This type of research are carried out on the test bed of a diesel engine as a small-scale physical model that reproduces the adequate design and process (parametric) features of a full-size marine engine. Their key stage is to determine the energy...
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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublikacjaHuman immunodeficiency virus type 1 protease (HIV-1 PR) is a viral-encoded enzyme that forms a homodimer. HIV-1 PR is essential for replication and assembly of the virus and inactivation of HIV-1 PR enzyme causes production of immature, noninfectious viral particles and thus HIV-1 PR is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different...
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublikacjaWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Simulation model for resource-constrained construction project
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Identification and simulation of shells geometric initial imperfection
PublikacjaPrzedstawiono stochastyczną analizę stalowych zbiorników walcowych ze wstępnymi imperfekcjami geometrycznymi. Imperfekcje opisano za pomocą jednorodnych pól losowych.
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Modeling and Simulation Method of Precision Grinding Processes
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Simulation of water turbine integrated with electrical generator
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Numerical Simulation of Duplex Steel Multipass Welding
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Information management. Modelling, analysis and simulation persepctive.
PublikacjaW książce poruszono zagadnienia związane z zarządzaniem informacją w społączeństwie informacyjnym. Szczególny nacisk położono na metody wspomagania przepływów informacji w systemach złożonych.
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Modeling and simulation of thin-walled beams and frames
PublikacjaPrzedstawiono koncepcję zastosowania superelementów węzłowych do modelowania połączeń słupów i rygli ram zbudowanych z prętów cienkościennych oraz stężeń konstrukcyjnych w belkach cienkościennych. Przeprowadzono analizę pracy ramy stalowej zbudowanej z prętów cienkościennych ze szczególnym uwzględnieniem problemu przekazywania bimomentu poprzez węzeł takiej ramy.
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Stepwise development of distributed interactive simulation systems.
PublikacjaMetoda krokowa pozwala na budowanie wydajnych i skalowalnych systemów symu-lacji rozproszonej obiektów rzeczywistych jak np. pojazdy terenowe, samocho-dy i śmigłowce. Dzięki uwzględnianiu parametrów operacyjnych oraz parametrównarzędzi wizualizacyjnych możliwe jest znaczne ograniczenie liczby komunika-tów przesyłanych między obiektami.
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Simulation of compensator of magnetic interference caused by an aircraft .
PublikacjaW badaniach geologicznych Ziemi wykorzystuje się m.in. metodę magnetometryczną. Metoda ta polega na pomiarze indukcji magnetycznej na badanym obszarze. Na podstawie rozkładu pola magnetycznego można zlokalizować różnego rodzaje złoża mineralne. Poszukiwania geologiczne wykonywane są na dużych obszarach z wykorzystaniem samolotu. Samolot w swoim otoczeniu zniekształca pole magnetyczne, dlatego też system pomiarowy musi zawierać...
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Information management enhancement with simulation: case studies.
PublikacjaW rozdziale omówiono rolę symulacji w procesach zarządzania wiedzą i informacją, wskazując na jej znaczenie jako podstawowego narzędzia w tym obszarze.Przybliżono wybraną platformę symulacyjną opartą na systemie Visual SLAM.
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The particle method for simulation of self-organization phenomena
PublikacjaThe aim of the work was to design, implement, and use, in a number of experiments, an abstract software environment (an artificial world)suitable for modelling systems consisting of many moving and interactingobjects distributed in space. The environment, named DigiHive, is directed towards modeling of complex systems manifested by processes of self-organization, self-reproduction and self modifications. The environment is mainly...
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Numerical simulation of energy buoy motion in wave
PublikacjaW pracy przedstawiono opis numerycznej metody modelowania ruchu boi energetycznej na fali. Wyniki obliczeń porównano z wynikami otrzymanymi z badań modelowych przeprowadzonych w basenie hydromechanicznym.
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Modelling and simulation of GPU processing in the MERPSYS environment
PublikacjaIn this work, we evaluate an analytical GPU performance model based on Little's law, that expresses the kernel execution time in terms of latency bound, throughput bound, and achieved occupancy. We then combine it with the results of several research papers, introduce equations for data transfer time estimation, and finally incorporate it into the MERPSYS framework, which is a general-purpose simulator for parallel and distributed...
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Simulation of wood structure geometry after machining
PublikacjaW niniejszym artykule została przedstawiona nowa metoda trójwymiarowych symulacji geometrii powierzchni drewna. Zaprezentowano wpływ parametrów obróbkowych oraz drgań podczas strugania obrotowego drewna. Chropowatość powierzchni była charakteryzowana poprzez parametry profilu chropowatości Ra oraz Rz. Posuw na ostrze oraz średnica narzędzia są najbardziej wpływającymi czynnikami na wielkość nierówności podczas maszynowej obróbki...
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Extraction and evaluation of gas-flow-dependent features from dynamic measurements of gas sensors array
PublikacjaGas analyzers based on gas sensors are the devices which enable recognition of various kinds of volatile compounds. They have continuously been developed and investigated for over three decades, however there are still limitations which slow down the implementation of those devices in many applications. For example, the main drawbacks are the lack of selectivity, sensitivity...
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Evaluation of Temperature Influence on Electrochemical Processes Occurring in a Lithium-Ion Supercapacitor with the Use of Dynamic Electrochemical Impedance Spectroscopy
PublikacjaIn order to obtain the full impedance characteristics of a lithium-ion capacitor as a function of temperature, the authors proposed the use of dynamic electrochemical impedance spectroscopy. Impedance tests were carried out under wide range of dynamic temperature changes for lithium-ion supercapacitors. Significant differences in electrochemical processes were observed as a result of working temperature. Moreover, the quality of...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublikacjaA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Construction of a simulation model of goods delivery in international road transportation taking into account the functioning efficiency of logistics supply chain
PublikacjaThe object of this study is the process of goods delivery in international road transport using various types of logistics chains. The problem being solved is due to the need to develop recommendations for exporters of goods to reformat or design new supply chains during wartime. The expediency of organizing foreign trade operations by the cargo owners' own forces or with the involvement of enterprises providing logistics consulting...
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Dynamic polarizability of the relativistic hydrogenlike atom: Application of the Sturmian expansion of the Dirac-Coulomb Green function
PublikacjaWe utilize the Sturmian expansion of the Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B 30, 825 (1997)] to obtain components of the dynamic dipole polarizability tensor of the relativistic hydrogenlike atom in the ground state. It is found that the tensor may be expressed in terms of two independent quantities: a scalar polarizability and a vector polarizability, the latter being of the relativistic origin. In the static...
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The dynamic performance analysis of the Micro-turbine's rotor supparted on slide and roling element bearings
PublikacjaThis article presents the results of investigations of dynamic characteristics of a small-dimension rotor with slide and rolling element bearings. The object of investigations was the rotor-bearing system designed for the ORC based low-power steam micro-turbine. The investigations were performed using MESWIR series programs, as well as commercial FEA software ABAQUS and MADYN 2000. The results of modal analysis of the micro-rotor...
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Long-term Hindcast Simulation of Currents, Sea Level, Water Temperature and Salinity in the Baltic Sea
PublikacjaThis dataset contains the results of numerical modelling of currents, sea level, water temperature and salinity over a period of 50 years (1958–2007) in the Baltic Sea. A long-term hindcast simulation was performed using a three-dimensional hydrodynamic model (PM3D) based on the Princeton Ocean Model (POM). The spatial resolution was 3 nautical miles, i.e. about 5.5 km. Currents, water temperature, and salinity were recorded...
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Numerical Investigation on Dynamic Performance of a Multi-storey Steel Structure Model and Comparison with Experimental Results
PublikacjaShaking table testing is the most commonly adopted method to simulate earthquake forces. This approach allows us to analyze the dynamic performance and provides a valuable insight into the dynamics of building structures, which helps to improve their future safety and reliability. The present study aims to conduct a numerical evaluation of dynamic response of a multi-storey steel structure model, which was previously examined during...
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Numerical investigation on dynamic performance of a multi-storey steel structure model and comparison with experimental results
PublikacjaShaking table testing is the most commonly adopted method to simulate earthquake forces. This approach allows us to analyze the dynamic performance and provides a valuable insight into the dynamics of building structures, which helps to improve their future safety and reliability. The present study aims to conduct a numerical evaluation of dynamic response of a multi-storey steel structure model, which was previously examined during...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublikacjaCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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STUDY OF ARRAY OF MEMS INERTIAL MEASUREMENT UNITS UNDER QUASI-STATIONARY AND DYNAMIC CONDITIONS
PublikacjaA measurement system includes all components in a chain of hardware and software that leads from a measured variable to processed data. In that context, the type and quality of the sensors or measuring devices are critical to any measurement system. MEMS/IMU sensors lag behind leading technologies in this respect, but the MEMS/IMU performance rapidly changes while is relatively inexpensive. For this reason, the paper proposes...
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Numerical simulation of temperature distribution of heat flow on reservoir tanks connected in a series
PublikacjaThe flow of temperature distribution through a medium in thermodynamic studies plays an important role in understanding physical phenomena in chemical science and petroleum engineering, while temperature distribution indicates the degree of reaction that must be undergone to obtain the final product. Therefore, this paper aims to present and apply the exponential matrix algorithm (EMA), differential transformation algorithm (DTA),...
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The molecular function of kallikrein‐related peptidase 14 demonstrates a key modulatory role in advanced prostate cancer
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublikacjaTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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Adaptive Optimal Discrete-Time Output-Feedback Using an Internal Model Principle and Adaptive Dynamic Programming
PublikacjaIn order to address the output feedback issue for linear discrete-time systems, this work suggests a brand-new adaptive dynamic programming (ADP) technique based on the internal model principle (IMP). The proposed method, termed as IMP-ADP, does not require complete state feedback, merely the measurement of input and output data. More specifically, based on the IMP, the output control problem can first be converted into a stabilization...
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A higher order transversely deformable shell-type spectral finite element for dynamic analysis of isotropic structures
PublikacjaThis paper deals with certain aspects related to the dynamic behaviour of isotropic shell-like structures analysed by the use of a higher order transversely deformable shell-type spectral finite element newly formulated and the approach known as the Time-domain Spectral Finite Element Method (TD-SFEM). Although recently this spectral approach is reported in the literature as a very powerful numerical tool used to solve various...
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Assessment of the Speed Management Impact on Road Traffic Safety on the Sections of Motorways and Expressways Using Simulation Methods
PublikacjaMethods used to evaluate the impact of Intelligent Transport System (ITS) services on road safety are usually based on expert assessments or statistical studies. However, commonly used methods are challenging to apply in the planning process of ITS services. This paper presents the methodology of research using surrogate safety measures calculated and calibrated with the use of simulation techniques and a driving simulator. This...
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Robust Parameter Estimation and Output Prediction for Reactive Carrier-Load Nonlinear Dynamic Networks
PublikacjaIn this paper an extension of on-line model simplification technique for a class of networked systems, namely reactive carrier-load nonlinear dynamic networked system (RCLNDNS), kept within point-parametric model (PPM) framework is addressed. The PPM is utilised to acquire a piece wise constant time-varying parameter linear structure for the RCLNDNS suitable for the on-line one step ahead prediction that may be applied to monitoring...
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A Proposed Molecular Mechanism of High-Dose Vitamin D3 Supplementation in Prevention and Treatment of Preeclampsia
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The experimental identification of the dynamic coefficients of two hydrodynamic journal bearings operating at constant rotational speed and under nonlinear conditions.
PublikacjaHydrodynamic bearings are commonly used in ship propulsion systems. Typically, they are calculated using numerical or experimental methods. This paper presents an experimental study through which it has been possible to estimate 24 dynamic coefficients of two hydrodynamic slide bearings operating under nonlinear conditions. During the investigation, bearing mass coefficients are identified by means of a newly developed algorithm....
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Study of Direct Methanol Fuel Cell Process Dynamics Using Dynamic Electrochemical Impedance Spectroscopy
PublikacjaA new technique, which was developed to characterize the direct methanol fuel cell under work conditions, has been presented in this paper. The impedance measurements were made using dynamic electrochemical impedance spectroscopy research technique in the galvanostatic mode, using multiple sinusoidal excitation. Obtained results show, that together with an increase of the temperature and working load, the global impedance...
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A multiparameter simulation-driven analysis of ship turning trajectory concerning a required number of irregular wave realizations
PublikacjaIn times of progressive automation of the marine industry, accurate modeling of ship maneuvers is of utmost importance to all parties involved in maritime transportation. Despite the existence of modern collisionavoidance algorithms using 6DOF motion models to predict ship trajectories in waves, the impact of stochastic realization of irregular waves is usually neglected and remains under-investigated. Therefore, herein, this phenomenon...
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ECG measurement in the bathtub - electrodes at the feet, bath simulation - women
Dane BadawczeThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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Dynamic impedance measurements of the Direct Methanol Fuel Cell cathode at various operating temperatures
PublikacjaThis article discusses the application of impedance analysis for diagnosing the cathode of a direct methanol fuel cell at various operating temperatures. The Dynamic Electrochemical Impedance Spectroscopy technique coupled with a linear current scan was applied for this purpose. This technique allowed the observation of changes in the cathode's properties in the fuel cell operating under real working conditions. An equivalent model...
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DYNAMIC MECHANICAL BEHAVIOUR OF GFRP COMPOSITES WITH SiO2 NANO PARTICLES REINFORCED EPOXY MATRIX
PublikacjaDynamic mechanic (DMA) tests were performed to compare the mechanical behaviour of glass fibre reinforced epoxy laminate composites with SiO2 nanoparticle reinforced matrix. The selection of the most promising nanoparticle concentrations was considered in terms of elastic modulus and glass transition temperature. The reference specimens (0% nanoparticles) did not contain diluent accordingly the results do not allow the exact comparison...
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The early failure of the gamma nail and the dynamic hip screw in femurs with a wide medullary canal. A biomechanical study of intertrochanteric fractures
PublikacjaBackground: Intertrochanteric fractures may occur in a bone with a wide medullary canal that may lead to significant mobility of a intramedullary nail, contrary to an extramedullary device. This study evaluates the Dynamic Hip Screw and the gamma nail in AO 31.A2.1 fractures in these circumstances. Methods: Synthetic femora with canals drilled to 18 mm were used. Five fixation types were examined: a 2 - hole and a 4 – hole Dynamic...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublikacjaBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublikacjaThe article presents the results of a computational fluid dynamics (CFD) analysis of gas-liquid multiphase flow. The simulation was conducted using CFD code and the Euler–Euler approach. The presented study relates to the non–reactive, steady-state, turbulent flow of water and carbon dioxide mixture in a 3D pipe. Separation phenomenon between phases is observed. The solution was obtained using a mixture model. Different values...
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Static and Dynamic Mechanical Properties of 3D Printed ABS as a Function of Raster Angle
PublikacjaDue to the rapid growth of 3D printing popularity, including fused deposition modeling (FDM), as one of the most common technologies, the proper understanding of the process and influence of its parameters on resulting products is crucial for its development. One of the most crucial parameters of FDM printing is the raster angle and mutual arrangement of the following filament layers. Presented research work aims to evaluate different...