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Search results for: STRUCTURE PREDICTION
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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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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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Fragmentomic analysis of biopeptides in silico released from milk proteins
PublicationThe fragmentomic-assisted method was employed to predict the biological potential of peptides derived from milk proteins hydrolyzed by papain and bromelain. Firstly, protein sequences were acquired from the BIOPEP-UWM database and then hydrolyzed by the above enzymes using a BIOPEP-UWM tool called “Enzyme(s) action”. The released peptides were defined as parent peptides and further analyzed for the presence of shorter peptidic...
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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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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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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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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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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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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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Forced Degradation Studies of Ivabradine and In Silico Toxicology Predictions for Its New Designated Impurities
PublicationAll activities should aim to eliminate genotoxic impurities and/or protect the API against degradation. There is a necessity to monitor impurities from all classification groups, hence ivabradine forced degradation studies were performed. Ivabradine was proved to be quite durable active substance, but still new and with insufficient stability data. Increased temperature, acid, base, oxidation reagents and light were found to cause...
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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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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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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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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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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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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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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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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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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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Effect of bending-torsion on fracture and fatigue life for 18Ni300 steel specimens produced by SLM
PublicationIn this study, different fracture surfaces caused by fatigue failure were generated from 18Ni300 steel produced by selective laser melting (SLM). Hollow round bars with a transverse hole were tested under bending-torsion to investigate the crack initiation mechanisms and fatigue life. Next, the post-failure fracture surfaces were examined by optical profilometer and scanning electron microscope. The focus is placed on the relationship...
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Exploring the influence of personal factors on physiological responses to mental imagery in sport
PublicationImagery is a well-known technique in mental training which improves performance efficiency and influences physiological arousal. One of the biomarkers indicating the amount of physiological arousal is skin conductance level (SCL). The aim of our study is to understand how individual differences in personality (e.g. neuroticism), general imagery and situational sport anxiety are linked to arousal measuring with SCL in situational...
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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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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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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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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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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...
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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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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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Forced degradation studies of ivabradine and in silico toxicology predictions for its new designated impurities
PublicationAll activities should aim to eliminate genotoxic impurities and/or protect the API againstdegradation. There is a necessity to monitor impurities from all classification groups,hence ivabradine forced degradation studies were performed. Ivabradine was provedto be quite durable active substance, but still new and with insufficient stability data.Increased temperature, acid, base, oxidation reagents and...
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Localization of impulsive disturbances in audio signals using template matching
PublicationIn this paper, a new solution to the problem of elimination of impulsive disturbances from audio signals, based on the matched filtering technique, is proposed. The new approach stems from the observation that a large proportion of noise pulses corrupting audio recordings have highly repetitive shapes that match several typical “patterns”. In many cases a representative set of exemplary pulse waveforms can be extracted from the...
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Cost-efficient design optimization of compact patch antennas with improved bandwidth
PublicationIn this letter, a surrogate-assisted optimization procedure for fast design of compact patch antennas with enhanced bandwidth is presented. The procedure aims at addressing a fundamental challenge of the design of antenna structures with complex topologies, which is simultaneous adjustment of numerous geometry parameters. The latter is necessary in order to find a truly optimum design and cannot be executed-at the level of high-fidelity...
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Interaction Between Storm Water Conduit And Surface Flow For Urban Flood Inundation Modelling
PublicationRapid development of urban areas always comes with great side effects. One of them is the occurrence of urban floods. Growth of impervious surfaces in cities leads to increasing run-off values. This together with difficulties connected with sewage modernization in cities marks urban inundations as being one of the most important issues concerning urban water. Accurate prediction of a phenomenon is difficult as it is highly dependent...
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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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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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INFLUENCE OF TIME ON THE BEARING CAPACITY OF PRECAST PILES
PublicationOne of the most popular types of foundations in layered subsoil with very differentiated soil shear strengths are precast piles. One of the reasons is a fact that we can well control the driving process during the installation of these piles. The principles of the assessment of bearing capacity and settlements of the piles given by Eurocode 7, concentrate on two main methods, i.e. Static Pile Load Tests (SPLT) and Dynamic Driving...
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Modelling and simulation of GPU processing in the MERPSYS environment
PublicationIn 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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A New Approach for Investigating the Impact of Pesticides and Nutrient Flux from Agricultural Holdings and Land-Use Structures on Baltic Sea Coastal Waters
PublicationKnowledge related to land-use management impacts on the Baltic Sea ecosystem is limited. The constant release of pollutants into water bodies has resulted in water quality degradation. Therefore, only the innovative approaches integrated with research will provide accurate solutions and methods for proper environment management and will enable understanding and prediction of the impacts of land-use in the Baltic Sea region. Modelling...
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The impact of initial and boundary conditions on severe weather event simulations using a high-resolution WRF model. Case study of the derecho event in Poland on 11 August 2017
PublicationPrecise simulations of severe weather events are a challenge in the era of changing climate. By performing simulations correctly and accurately, these phenomena can be studied and better understood. In this paper, we have verified how different initial and boundary conditions affect the quality of simulations performed using the Weather Research and Forecasting Model (WRF). For our analysis, we chose...
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Pool boiling of nanofluids on rough and porous coated tubes: experimental and correlation
PublicationThe paper deals with pool boiling of water-Al2O3 and water- Cu nanofluids on rough and porous coated horizontal tubes. Commercially available stainless steel tubes having 10 mm outside diameter and 0.6 mm wall thickness were used to fabricate the test heater. The tube surface was roughed with emery paper 360 or polished with abrasive compound. Aluminium porous coatings of 0.15 mm thick with porosity of about 40% were produced by...
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FACTORS AFFECTING THE CONCLUSION OF AN ARRANGEMENT IN RESTRUCTURING PROCEEDINGS: EVIDENCE FROM POLAND
PublicationThe EU Restructuring Directive (2019/1023) requires Member States to provide a preventive restructuring framework for financially distressed entities that remain viable or are likely to readily restore economic viability. The first step to a successful restructuring is the approval of an arrangement between the debtor and creditors. The main research objective of the article is to identify factors affecting the conclusion of an...
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Diurnal variability of atmospheric water vapour, precipitation and cloud top temperature across the global tropics derived from satellite observations and GNSS technique
PublicationThe diurnal cycle of convection plays an important role in clouds and water vapour distribution across the global tropics. In this study, we utilize integrated moisture derived from the global navigation satellite system (GNSS), satellite precipitation estimates from TRMM and merged infrared dataset to investigate links between variability in tropospheric moisture, clouds development and precipitation at a diurnal time scale. Over...
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Data-Driven Modeling of Mechanical Properties of Fiber-Reinforced Concrete: A Critical Review
PublicationFiber-reinforced concrete (FRC) is extensively used in diverse structural engineering applications, and its mechanical properties are crucial for designing and evaluating its performance. The compressive, flexural, splitting tensile, and shear strengths of FRCs are among the most important attributes, which have been discussed more extensively than other properties. The accurate prediction of these properties, which are required...
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Application of Feed Forward Neural Networks for Modeling of Heat Transfer Coefficient During Flow Condensation for Low and High Values of Saturation Temperatur
PublicationMost of the literature models for condensation heat transfer prediction are based on specific experimental parameters and are not general in nature for applications to fluids and non-experimental thermodynamic conditions. Nearly all correlations are created to predict data in normal HVAC conditions below 40°C. High temperature heat pumps operate at much higher parameters. This paper aims to create a general model for the calculation...
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Semantic Analysis and Text Summarization in Socio-Technical Systems
PublicationIn this chapter the authors present the results of the development the methodology for increasing the reliability of the functioning of the Socio-Technical System. The existed methods and algorithms for processing unstructured (textual) information were studied. Taking into account noted above strengths and weaknesses of Discriminant and Probabilistic approaches of Latent Semantic Relations analysis in of the summarization projection...
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Evaluation and application of data from road weather stations for winter maintenance management
PublicationThe paper presents the analysis of road weather data from meteorological stations located at the Polish national roads of Pomerania District during the impact of winter conditions. Presented issue is particularly important from the point of view the problem of winter maintenance and especially for prediction and assurance of quality of asphalt pavement surface ie. resistance to low temperature cracking or risk of glazed frost....