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Search results for: IN SILICO METABOLISM PREDICTION
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Machine-Learning Methods for Estimating Performance of Structural Concrete Members Reinforced with Fiber-Reinforced Polymers
PublicationIn recent years, fiber-reinforced polymers (FRP) in reinforced concrete (RC) members have gained significant attention due to their exceptional properties, including lightweight construction, high specific strength, and stiffness. These attributes have found application in structures, infrastructures, wind power equipment, and various advanced civil products. However, the production process and the extensive testing required for...
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Novel Binary Mixtures of Alkanolamine Based Deep Eutectic Solvents with Water—Thermodynamic Calculation and Correlation of Crucial Physicochemical Properties
PublicationThis paper demonstrates the assessment of physicochemical and thermodynamic properties of aqueous solutions of novel deep eutectic solvent (DES) built of tetrabutylammonium chloride and 3-amino-1-propanol or tetrabutylammonium bromide and 3-amino-1-propanol or 2-(methylamino)ethanol or 2-(butylamino)ethanol. Densities, speeds of sound, refractive indices, and viscosities for both pure and aqueous mixtures of DES were investigated...
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Noise sources in Raman spectroscopy of biological objects
PublicationWe present an overview of noise sources deteriorating the quality of the recorded biological Raman spectra and the ability to determine the specimen composition. The acquired Raman spectra exhibit intense additive noise components or drifts because of low intensity of the scattered light. Therefore we have to apply expensive or bulky measurement setups to limit their inherent noise or to apply additional signal processing to reduce...
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Results of the application of tropospheric corrections from different troposphere models for precise GPS rapid static positioning
PublicationIn many surveying applications, determination of accurate heights is of significant interest. The delay caused by the neutral atmosphere is one of the main factors limiting the accuracy of GPS positioning and affecting mainly the height coordinate component rather than horizontal ones. Estimation of the zenith total delay is a commonly used technique for accounting for the tropospheric delay in static positioning. However, in the...
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Validating data acquired with experimental multimodal biometric system installed in bank branches
PublicationAn experimental system was engineered and implemented in 100 copies inside a real banking environment comprising: dynamic handwritten signature verification, face recognition, bank client voice recognition and hand vein distribution verification. The main purpose of the presented research was to analyze questionnaire responses reflecting user opinions on: comfort, ergonomics, intuitiveness and other aspects of the biometric enrollment...
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Decentralized Microgrid Energy Management System with Market-Based Energy Trade System
PublicationThis paper presents a decentralized energy management system for a power microgrid, which integrates individual users, who own renewable energy sources and energy storages. The purpose of the system is to make optimal use of available resources to cover the electricity needs of the whole microgrid. Thanks to the energy exchange system, in addition to exchanges with the distribution network, the system also allows trades within...
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Experimental validation of pressure drop models during flow boiling of R134a – effect of flow acceleration and entrainment
PublicationA crucial step to assure proficient work of power and process apparatus is their proper design. A wide array of those devices operates within boiling or condensation of the working fluid to benefit from high heat transfer rates. Two-phase flows are associated with high heat transfer coefficients because of the latent heat of evaporation and high turbulence level between the liquid and the solid surface. Predicting heat transfer...
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Fractographical quantitative analysis of EN-AW 2024 aluminum alloy after creep pre-strain and LCF loading
PublicationThis paper explores the applicability of a new damage parameter combining both fracture surface topography and loading features to estimate the fatigue lifetime under creep pre-strain and low-cycle fatigue loading. Fractures of EN-AW 2024 aluminum alloy caused by mixed creep and low-cycle fatigue loading are experimentally characterized and quantified via surface topography analysis. The specimens were preliminary damaged in a...
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Energy-Aware High-Performance Computing: Survey of State-of-the-Art Tools, Techniques, and Environments
PublicationThe paper presents state of the art of energy-aware high-performance computing (HPC), in particular identification and classification of approaches by system and device types, optimization metrics, and energy/power control methods. System types include single device, clusters, grids, and clouds while considered device types include CPUs, GPUs, multiprocessor, and hybrid systems. Optimization goals include various combinations of...
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NUMERICAL ANALYSIS OF SPECIES DIFFUSION AND METHANOL DECOMPOSITION IN THERMOCATALYTIC REACTOR BASED ON THE INTERMETALLIC PHASE OF Ni3Al FOR LOW REYNOLDS NUMBERS
PublicationNumerical modelling of hydrogen production by means of methanol decomposition in a thermocatalytic reactor using corrugated foil made of the Ni3Al intermetallic phase is shown in the paper. Experimental results of the flow analysis of mixtures containing helium and methanol in a thermocatalytic reactor with microchannels were used for the initial calibration of the CFD calculations (calculations based on the Computational Fluid...
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Applying artificial neural networks for modelling ship speed and fuel consumption
PublicationThis paper deals with modelling ship speed and fuel consumption using artificial neural network (ANN) techniques. These tools allowed us to develop ANN models that can be used for predicting both the fuel consumption and the travel time to the destination for commanded outputs (the ship driveline shaft speed and the propeller pitch) selected by the ship operator. In these cases, due to variable environmental conditions, making...
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Predictions of cervical cancer identification by photonic method combined with machine learning
PublicationCervical cancer is one of the most commonly appearing cancers, which early diagnosis is of greatest importance. Unfortunately, many diagnoses are based on subjective opinions of doctors—to date, there is no general measurement method with a calibrated standard. The problem can be solved with the measurement system being a fusion of an optoelectronic sensor and machine learning algorithm to provide reliable assistance for doctors...
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Enhancing chain-elongating microbiomes: Sequential fungi-bacteria cooperation for efficient food waste upgrading using endogenous electron donors
PublicationThe upgrading of organic waste such as food waste (FW) into medium-chain carboxylates (MCC) is within a bio-based circular economy concept. An efficient chain elongation (CE) microbiome is difficult to obtain, which normally requires long-term acclimatization and an exogenous supplement of electron donor (ED, especially ethanol). In this study, the CE microbiome was rapidly shaped within 18 days and an efficient endogenous ethanol-based...
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Characterization of a single-stranded DNA-binding-like Protein from Nanoarchaeum equitans - a nucleic acid binding protein with broad substrate specificity
PublicationBackground SSB (single-stranded DNA-binding) proteins play an essential role in all living cells and viruses, as they are involved in processes connected with ssDNA metabolism. There has recently been an increasing interest in SSBs, since they can be applied in molecular biology techniques and analytical methods. Nanoarchaeum equitans, the only known representative of Archaea phylum Nanoarchaeota, is a hyperthermophilic, nanosized,...
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NUTRITIONAL AND PHARMACEUTICAL APPLICATIONS OF BIOACTIVE COMPOUNDS IN TROPICAL FRUITS
PublicationDuring the past two decades our international scientific group investigated in vitro the physicochemical and nutritional characteristics of some cultivars of durian at various stages of ripening, mangosteen and new cultivars of snake fruit in comparison with widely used avocado, kiwifruit and mango, and in vivo their influence on laboratory animals. The main objective of the present study was to screen and compare the properties...
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The overexpression of CPR and P450 3A4 in pancreatic cancer cells changes the metabolic profile and increases the cytotoxicity and pro-apoptotic activity of acridine antitumor agent, C-1748
PublicationDrug resistance is one of the major cause of pancreatic cancer treatment failure. Thus, it is still imperative to develop new active compounds and novel approach to improve drug efficacy. Here we present 9-amino-1-nitroacridine antitumor agent, C-1748, developed in our laboratory, as a candidate for pancreatic cancer treatment. We examined (i) the cellular response of pancreatic cancer cell lines: Panc-1, MiaPaCa-2, BxPC-3 and...
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Comparison of nitrogen and VFA removal pathways in autotrophic and organotrophic anammox reactors
PublicationOrganotrophic anammox is a promising process for treating both nitrogen and organic containing wastewater than that of the traditional autotrophic anammox for sole nitrogen removal. However pathways of nitrogen removal particularly at metagenomic level in both processes are still unknown. Here we report, metabolic pathways of nitrogen removal in two lab-scale sequencing batch reactors (SBR), one autotrophic and another organotrophic...
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Polypropylene structure alterations after 5 years of natural degradation in a waste landfill
PublicationUp to 25% of plastic waste in Europe is still disposed of in landfills, despite recycling efforts. The plastic waste in the landfill plot may be exposed both to abiotic and biotic degradation processes, although it is thought that most of the plastic materials tend to be resistant to biodegradation or biodeterioration even after a long time. To verify if polypropylene (PP) can undergo the process of short-term biodegradation and...
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Application 2D Descriptors and Artificial Neural Networks for Beta-Glucosidase Inhibitors Screening
PublicationBeta-glucosidase inhibitors play important medical and biological roles. In this study, simple two-variable artificial neural network (ANN) classification models were developed for beta-glucosidase inhibitors screening. All bioassay data were obtained from the ChEMBL database. The classifiers were generated using 2D molecular descriptors and the data miner tool available in the STATISTICA package (STATISTICA Automated Neural...
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Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String
PublicationA new method of Hansen solubility parameters (HSPs) prediction was developed by combining the multivariate adaptive regression splines (MARSplines) methodology with a simple multivariable regression involving 1D and 2D PaDEL molecular descriptors. In order to adopt the MARSplines approach to QSPR/QSAR problems, several optimization procedures were proposed and tested. The effectiveness of the obtained models was checked via standard...
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Modelling of the Baumann turbine stage operation Part II. Free and kinetic vibrations
PublicationIn this paper has been presented a methodology of validation a novel mathematical model dedicated to evaluation and prediction of material degradation and demage of steam turbine elements such as blades, valves and pipes due to three mechanisms: stress-corosion, high-temperature creep and low-cyclic fatigue. The validation concept is based on an experimental setup manufactured in the Laboratory of Faculty of Mechanical and Power...
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Novel Complementary Multiple Concentric Split Ring Resonator for Reliable Characterization of Dielectric Substrates with High Sensitivity
PublicationAccurate characterization of dielectric substrates with high sensitivity remains an important challenge in a variety of industrial applications. This paper proposes an innovative strategy to address this challenge by developing and optimizing a unique Complementary Multiple Concentric Split Ring Resonator (CMC-SRR). The major goal is to propose a sensor design with increased sensitivity and reliability for dielectric characterization....
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Potential of Explainable Artificial Intelligence in Advancing Renewable Energy: Challenges and Prospects
PublicationModern machine learning (ML) techniques are making inroads in every aspect of renewable energy for optimizationand model prediction. The effective utilization of ML techniques for the development and scaling up of renewable energy systemsneeds a high degree of accountability. However, most of the ML approaches currently in use are termed black box since their work isdifficult to comprehend. Explainable artificial intelligence (XAI)...
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Correlations between the wear of car brake friction materials and airborne wear particle emissions
PublicationAirborne wear particles emitted from transport vehicle brakes are one of the main sources of toxic metals in inhalable particulate matter. Prediction of wear particle emissions may become more accurate if the relationship between the wear and particle emission characteristics is known. An experimental study was performed to investigate proportional correlations between the mass wear, 0.01–0.42 μm particle emission measured by a NanoScan...
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Nitrogen mass balance and mathematical model of a Structured- Bed Reactor (SBRRIA)
PublicationAn up-flow structured-bed reactor subjected to recirculation and intermittent aeration (SBRRIA) was operated under varying influent conditions. The influent COD/N ratio was adjusted by maintaining a stable organic loading rate (average of 1.07 kgCOD m-3 d-1) and changing the nitrogen loading rate from 0.1 to 0.4 kg N m-3. Therefore, three different COD/N ratios were tested: 9.7±1 (Scenario 1); 7.6±1 (Scenario 2) and 2.9±1 (Scenario...
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Switched-capacitor DC-DC converters in arbitrary switching mode - topologically derived resistive models based on incremental graph approach.
PublicationIn the preceding paper we reviewed some of modeling approaches aimed at systematic formulation and solution of switched capacitor DC-DC converters. In our review, special attention was paid to computationally efficient and mathematically elegant methods. In so doing we had tried to demonstrate the virtues of unified Incremental Graph (IG) approach. Incremental Graph is, in concept, a tool originally created for analysis and synthesis...
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Online sound restoration system for digital library applications
PublicationAudio signal processing algorithms were introduced to the new online non-commercial service for audio restoration intended to enhance the content of digitized audio repositories. Missing or distorted audio samples are predicted using neural networks and a specific implementation of the Jannsen interpolation method based on the autoregressive model (AR) combined with the iterative restoring of missing signal samples. Since the distortion...
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Rapid Microwave Design Optimization in Frequency Domain Using Adaptive Response Scaling
PublicationIn this paper, a novel methodology for cost-efficient microwave design optimization in the frequency domain is proposed. Our technique, referred to as adaptive response scaling (ARS), has been developed for constructing a fast replacement model (surrogate) of the high-fidelity electromagnetic-simulated model of the microwave structure under design using its equivalent circuit (low-fidelity model). The basic principle of ARS is...
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Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials
PublicationA combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr–Pt–Bi system. Because Pt–Bi is considered as a new critical charge-transfer pair for superconductivity, it inspired us to investigate the Sr–Pt–Bi system. With a thorough calculation of all the known stable/metastable compounds in the Sr–Pt–Bi system and crystal structure predictions, the thermodynamic...
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublicationPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...
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Defining a novel domain that provides an essential contribution to site-specific interaction of Rep protein with DNA
PublicationAn essential feature of replication initiation proteins is their ability to bind to DNA. In this work, we describe a new domain that contributes to a replication initiator sequence-specific interaction with DNA. Applying biochemical assays and structure prediction methods coupled with DNA–protein crosslinking, mass spectrometry, and construction and analysis of mutant proteins, we identified that the replication initiator of the...
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Application of the Chimney Cap as a Method of Improving the Effectiveness of Natural Ventilation in Buildings
PublicationAdequately designed natural ventilation is the cheapest and easiest way to effectively remove indoor pollutants and keep the air inside a building fresh. A prediction of the performance and effectiveness of ventilation in order to determine the design of a ventilation system can provide real and long-term cost savings. The worst time in terms of the efficiency of natural ventilation is the spring-autumn transition period [7]. In...
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High-temperature Corrosion of ~ 30 Pct Porous FeCr Stainless Steels in Air: Long-Term Evaluation Up to Breakaway
PublicationIn this work, a long-term (up to 6000 hours) corrosion evaluation of three porous (~ 30 pct of initial porosity) ferritic iron-chromium alloys with different Cr contents (20, 22, and 27 wt pct of Cr) was carried out at 600 C, 700 C, 800 C, and 900 C in air. Mass gain measurements and SEM analyses revealed that at temperatures above 600 C, all alloys exhibit breakaway corrosion, whereas at 600 C, none of the alloys were heavily...
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Pre-analytical aspects in metabolomics of human biofluids – sample collection, handling, transport, and storage
PublicationMetabolomics is the field of omics research that offers valuable insights into the complex composition of biological samples. It has found wide application in clinical diagnostics, disease investigation, therapy prediction, monitoring of treatment efficiency, drug discovery, or in-depth analysis of sample composition. A suitable study design constitutes the fundamental requirements to ensure robust and reliable results from the...
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Analysing the Residential Market Using Self-Organizing Map
PublicationAlthough the residential property market has strong connections with various sectors, such as construction, logistics, and investment, it works through different dynamics than other markets; thus, it can be analysed from various perspectives. Researchers and investors are mostly interested in price trends, the impact of external factors on residential property prices, and price prediction. When analysing price trends, it is beneficial...
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Experimental and predicted physicochemical properties of monopropanolamine-based deep eutectic solvents
PublicationIn this work, the novel deep eutectic solvents (DESs) based on 3-amino-1-propanol (AP) as hydrogen bond donor (HBD) and tetrabutylammonium bromide (TBAB) or tetrabutylammonium chloride (TBAC) or tetraethylammonium chloride (TEAC) as hydrogen bond acceptors (HBAs) were synthesized with different molar ratios of 1: 4, 1: 6 and 1: 8 salt to AP. Fourier Transform Infrared Spectroscopy measurements were performed to provide an evidence...
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Selection of effective cocrystals former for dissolution rate improvement of active pharmaceutical ingredients based on lipoaffinity index
PublicationNew theoretical screening procedure was proposed for appropriate selection of potential cocrystal formers possessing the ability of enhancing dissolution rates of drugs. The procedure relies on the training set comprising 102 positive and 17 negative cases of cocrystals found in the literature. Despite the fact that the only available data were of qualitative character, performed statistical analysis using binary classification...
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An asymmetrical λ-foot of condensing steam flow in the IMP PAN nozzle
PublicationIn the present paper we have focused on the precise prediction of the spontaneous condensation phenomena in wet steam flow. Novelty of our approach lies on modelling both the moment of initiation of a phase transition, as well as the moment of its reverse progress - called here re-vaporization of the condensate phase. The practical issue is to elaborate of a model of spontaneous condensation/vaporization of water steam flow...
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Cost-Efficient Multi-Objective Design of Miniaturized Microwave Circuits Using Machine Learning and Artificial Neural Network
PublicationDesigning microwave components involves managing multiple objectives such as center frequencies, impedance matching, and size reduction for miniaturized structures. Traditional multi-objective optimization (MO) approaches heavily rely on computationally expensive population-based methods, especially when exe-cuted with full-wave electromagnetic (EM) analysis to guarantee reliability. This paper introduces a novel and cost-effective...
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USING ARTIFICIAL NEURAL NETWORKS FOR PREDICTING SHIP FUEL CONSUMPTION
PublicationIn marine vessel operations, fuel costs are major operating costs which affect the overall profitability of the maritime transport industry. The effective enhancement of using ship fuel will increase ship operation efficiency. Since ship fuel consumption depends on different factors, such as weather, cruising condition, cargo load, and engine condition, it is difficult to assess the fuel consumption pattern for various types...
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Porosity and shape of airborne wear microparticles generated by sliding contact between a low-metallic friction material and a cast iron
PublicationThe wear of brakes in transport vehicles is one of the main anthropogenic sources of airborne particulate matter in urban environments. The present study deals with the characterisation of airborne wear microparticles from a low-metallic friction material / cast iron pair used in car brakes. Particles were generated by a pin-on-disc machine in a sealed chamber at sliding velocity of 1.3 m/s and contact pressure of 1.5 MPa. They...
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Endohedral gallide cluster superconductors and superconductivity in ReGa5
PublicationWe present transition metal-embedded (T@Gan) endohedral Ga clusters as a favorable structural motif for superconductivity and develop empirical, molecule-based, electron counting rules that govern the hierarchical architectures that the clusters assume in binary phases. Among the binary T@Gan endohedral cluster systems, Mo8Ga41, Mo6Ga31, Rh2Ga9, and Ir2 Ga9 are all previously known superconductors. The well-known exotic superconductor...
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Some Aspects of Shear Behavior of Soft Soil–Concrete Interfaces and Its Consequences in Pile Shaft Friction Modeling
PublicationThis paper examines the stiffness degradation and interface failure load on soft soil–concrete interface. The friction behavior and its variability is investigated. The direct shear tests under constant normal load were used to establish parameters to hyperbolic interface model which provided a good approximation of the data from instrumented piles. Four instrumented piles were used to obtain reference soil–concrete interface behavior....
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Adsorption onto zeolites: molecular perspective
Publication2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...
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Experimental and predicted physicochemical properties of monopropanolamine-based deep eutectic solvents
PublicationIn this work, the novel deep eutectic solvents (DESs) based on 3-amino-1-propanol (AP) as hydrogen bond donor (HBD) and tetrabutylammonium bromide (TBAB) or tetrabutylammonium chloride (TBAC) or tetraethylammonium chloride (TEAC) as hydrogen bond acceptors (HBAs) were synthesized with different molar ratios of 1:4, 1:6 and 1:8 salt to AP. Fourier Transform Infrared Spectroscopy measurements were performed to provide an evidence...
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Revisiting the estimation of cutting power with different energetic methods while sawing soft and hard woods on the circular sawing machine: a Central European case
PublicationIn the classical approaches, used in Central Europe in practice, cutting forces and cutting power in sawing processes of timber are commonly computed by means of the specific cutting resistance kc. It needs to be highlighted that accessible sources in handbooks and the scientific literature do not provide any data about wood provenance, nor about cutting conditions, in which cutting resistance has been empirically determined. In...
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An energetic analysis of a gas turbine with regenerative heating using turbine extraction at intermediate pressure - Brayton cycle advanced according to Szewalski's idea
PublicationIn this paper, a modification of a simple gas turbine into the Brayton cycle with regenerative heating, using turbine extraction at intermediate pressure, is presented. The main concept of the retrofitting is based on the transfer of heat from the turbine exhaust gases to the air entering the combustion chamber. The extracted gas transfers heat to air via the divided regenerative heat exchanger and after that is compressed and...
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A Comparison of Empirical Correlations of Viscosity and Thermal Conductivity of Water-Ethylene Glycol-Al2O3 Nanofluids
PublicationBecause of their superb thermal conductivity, nanofluids are seen as new generation of cooling mediums in many engineering applications. It is well established that even a small amount of nanoparticles mixed with a base fluid may result in distinct thermal conductivity enhancement. On the other hand, addition of nanoparticles to the base fluid results in its substantial viscosity increase. Therefore, it is very dicult to evaluate...
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Closer Look at the Uncertainty Estimation in Semantic Segmentation under Distributional Shift
PublicationWhile recent computer vision algorithms achieve impressive performance on many benchmarks, they lack robustness - presented with an image from a different distribution, (e.g. weather or lighting conditions not considered during training), they may produce an erroneous prediction. Therefore, it is desired that such a model will be able to reliably predict its confidence measure. In this work, uncertainty estimation for the task...
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Analyses of Shear Angle in Orthogonal Cutting of Pine Wood
PublicationThe determination of energy effects for wood machining processes, such as cutting power and cutting forces, is very useful in designing of manufacture process of wooden products. A more accurate prediction of cutting forces requires a correct determination of the shear angle value, which can be determined using various models. In this article, shear angle values for an orthogonal linear cutting process of pine wood are determined. The...