Filters
total: 728
filtered: 678
Search results for: MOLECULAR MODELING,MOLECULES,NEURAL NETWORKS,SOLVENTS,VISCOSITY
-
Prediction of maximum tensile stress in plain-weave composite laminates with interacting holes via stacked machine learning algorithms: A comparative study
PublicationPlain weave composite is a long-lasting type of fabric composite that is stable enough when being handled. Open-hole composites have been widely used in industry, though they have weak structural performance and complex design processes. An extensive number of material/geometry parameters have been utilized for designing these composites, thereby an efficient computational tool is essential for that purpose. Different Machine Learning...
-
BETWEEN IDEA AND INTERPRETATION - DESIGN PROCESS AUGMENTATION
PublicationThe following paper investigates the idea of reducing the human digital intervention to a minimum during the advanced design process. Augmenting the outcome attributes beyond the designer's capabilities by computational design methods, data collection, data computing and digital fabrication, altogether imitating the human design process. The primary technical goal of the research was verification of restrictions and abilities used...
-
Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublicationShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
-
Soft X-ray Induced Production of Neutral Fragments in High-Rydberg States at the O 1s Ionization Threshold of the Water Molecule
PublicationDissociation of water molecules after soft X-ray absorption can yield neutral fragments in high-Rydberg (HR) states. We have studied the production of such fragments by field ionization and ion time-of-flight (TOF) spectrometry. Neutral HR fragments are created at all resonances below the O 1s ionization potential (IP) and particularly within 1 eV above the O 1s IP. The latter effect is due to the recapture of the O 1s photoelectrons...
-
Generation-recombination and 1/f noise in carbon nanotube networks
PublicationThe low-frequency noise is of special interest for carbon nanotubes devices, which are building blocks for a variety of sensors, including radio frequency and terahertz detectors. We studied noise in as-fabricated and aged carbon nanotube networks (CNNs) field-effect transistors. Contrary to the majority of previous publications, as-fabricated devices demonstrated the superposition of generation-recombination (GR) and 1/f noise...
-
A comparative analysis of the effectiveness of corporate bankruptcy prediction models based on financial ratios: Evidence from Colombia, 2008 to 2015
PublicationLogit and discriminant analyses have been used for corporate bankruptcy prediction in several studies since the last century. In recent years there have been dozens of studies comparing the several models available, including the ones mentioned above and also probit, artificial neural networks, support vector machines, among others. For the first time for Colombia, this paper presents a comparative analysis of the effectiveness...
-
Soft Sensor Application in Identification of the Activated Sludge Bulking Considering the Technological and Economical Aspects of Smart Systems Functioning
PublicationThe paper presented the methodology for the construction of a soft sensor used for activated sludge bulking identification. Devising such solutions fits within the current trends and development of a smart system and infrastructure within smart cities. In order to optimize the selection of the data-mining method depending on the data collected within a wastewater treatment plant (WWTP), a number of methods were considered, including:...
-
Automatic Emotion Recognition in Children with Autism: A Systematic Literature Review
PublicationThe automatic emotion recognition domain brings new methods and technologies that might be used to enhance therapy of children with autism. The paper aims at the exploration of methods and tools used to recognize emotions in children. It presents a literature review study that was performed using a systematic approach and PRISMA methodology for reporting quantitative and qualitative results. Diverse observation channels and modalities...
-
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...
-
Performance Analysis of the OpenCL Environment on Mobile Platforms
PublicationToday’s smartphones have more and more features that so far were only assigned to personal computers. Every year these devices are composed of better and more efficient components. Everything indicates that modern smartphones are replacing ordinary computers in various activities. High computing power is required for tasks such as image processing, speech recognition and object detection. This paper analyses the performance of...
-
Diamine derivatives of dimerized fatty acids and bio-based polyether polyol as sustainable platforms for the synthesis of non-isocyanate polyurethanes
PublicationA series of environmentally friendly non-isocyanate polyurethanes (NIPUs) were successfully prepared via the polyaddition reaction of bio-based polyether polyol-based cyclic carbonate with diamine derivative of dimerized fatty acids. The syntheses of NIPUs were realized by the three-step method in the absence of toxic solvents and, importantly, the process of carbonation did not require the use of elevated pressure. The effect...
-
Single-phase product obtained via crude glycerine depolymerisation of polyurethane elastomer: structure characterisation and rheological behaviour
PublicationPolyurethane recycling is a topic of growing interest due to the increasing amount of polyurethanewaste. The main purpose of polyurethane feedstock recycling is to recover the starting polyol, a valuable material. In thiswork, amethod of polyurethane thermo-chemical recycling, glycerolysisbymeansof crude glycerine, is proposed. Themaineffort is focusedonthe employment of crude glycerine without purification from biodiesel production...
-
Structure-property relationships in peroxide-assisted blends of poly(ε-caprolactone) and poly(3-hydroxybutyrate)
PublicationPoly(ε-caprolactone) and poly(3-hydroxybutyrate) (PCL/PHB) blends in two weight ratios (75/25 and 50/50) were reactively compatibilized in the presence of di-(2-tert-butyl-peroxyisopropyl)-benzene and dicumyl peroxide as free radical initiators. Rheological, mechanical, thermal properties and morphological features, as well as the chemical structure of PCL/PHB blends were investigated. It was found that regardless of PCL/PHB blend...
-
Influence of S-Oxidation on Cytotoxic Activity of Oxathiole-Fused Chalcones
PublicationSynthesis, in vitro cytotoxic activity, and interaction with tubulin of oxidized, isomeric 1-(5-alkoxybenzo[d] [1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-ones and 1-(6- alkoxybenzo[d][1,3]oxathiol-5-yl)-3-phenylprop-2-en-1- ones are described. Most of the compounds demonstrated cytotoxic activity at submicromolar concentrations. It was found that oxidation of sulfur atom of the oxathiole-fused chalcones strongly influenced activity...
-
Combining Road Network Data from OpenStreetMap with an Authoritative Database
PublicationComputer modeling of road networks requires detailed and up-to-date dataset. This paper proposes a method of combining authoritative databases with OpenStreetMap (OSM) system. The complete route is established by finding paths in the graph constructed from partial data obtained from OSM. In order to correlate data from both sources, a method of coordinate conversion is proposed. The algorithm queries road data from OSM and provides...
-
Predicting Ice Phenomena in a River Using the Artificial Neural Network and Extreme Gradient Boosting
PublicationForecasting ice phenomena in river systems is of great importance because these phenomena are a fundamental part of the hydrological regime. Due to the stochasticity of ice phenomena, their prediction is a difficult process, especially when data sets are sparse or incomplete. In this study, two machine learning models—Multilayer Perceptron Neural Network (MLPNN) and Extreme Gradient Boosting (XGBoost)—were developed to predict...
-
Diagnostyka łożysk silnika indukcyjnego na podstawie prądu zasilającego przy użyciu sztucznych sieci neuronowych
PublicationW artykule zawarto wyniki badań dotyczące diagnostyki łożysk silnika indukcyjnego na podstawie pomiarów prądu zasilającego z wyko-rzystaniem sztucznych sieci neuronowych. Zaprezentowano wyniki uczenia sieci oraz rezultaty testów przeprowadzonych na danych spoza zbioru uczącego. Badania wykonane zostały na obiektach z celowo wprowadzonymi uszkodzeniami łożysk. Przedstawiona nowa koncepcja zakłada użycie zestawu sieci neuronowych...
-
Prognozowanie wpływu drgań komunikacyjnych na budynki mieszkalne za pomocą sztucznych sieci neuronowych i maszyn wektorów wspierających
PublicationDrgania komunikacyjne mogą stanowić duże obciążenie eksploatacyjne budynku, powodując zarysowania i spękania tynków, odpadanie wypraw, zarysowania konstrukcji, pękanie elementów konstrukcji lub nawet zawalenie się budynku. Pomiary drgań na rzeczywistych konstrukcjach są pracochłonne i kosztowne, a co ważne nie w każdym przypadku są one uzasadnione. Celem pracy jest analiza autorskiego algorytmu, dzięki któremu z dużym prawdopodobieństwem...
-
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...
-
The Influence of Selecting Regions from Endoscopic Video Frames on The Efficiency of Large Bowel Disease Recognition Algorithms
PublicationThe article presents our research in the field of the automatic diagnosis of large intestine diseases on endoscopic video. It focuses on the methods of selecting regions of interest from endoscopic video frames for further analysis by specialized disease recognition algorithms. Four methods of selecting regions of interest have been discussed: a. trivial, b. with the deletion of characteristic, endoscope specific additions to the...
-
Data governance: Organizing data for trustworthy Artificial Intelligence
PublicationThe rise of Big, Open and Linked Data (BOLD) enables Big Data Algorithmic Systems (BDAS) which are often based on machine learning, neural networks and other forms of Artificial Intelligence (AI). As such systems are increasingly requested to make decisions that are consequential to individuals, communities and society at large, their failures cannot be tolerated, and they are subject to stringent regulatory and ethical requirements....
-
Computed aided system for separation and classification of the abnormal erythrocytes in human blood
PublicationThe human peripheral blood consists of cells (red cells, white cells, and platelets) suspended in plasma. In the following research the team assessed an influence of nanodiamond particles on blood elements over various periods of time. The material used in the study consisted of samples taken from ten healthy humans of various age, different blood types and both sexes. The markings were leaded by adding to the blood unmodified...
-
A new multi-process collaborative architecture for time series classification
PublicationTime series classification (TSC) is the problem of categorizing time series data by using machine learning techniques. Its applications vary from cybersecurity and health care to remote sensing and human activity recognition. In this paper, we propose a novel multi-process collaborative architecture for TSC. The propositioned method amalgamates multi-head convolutional neural networks and capsule mechanism. In addition to the discovery...
-
Novel chalcone-derived pyrazoles as potential therapeutic agents for the treatment of non-small cell lung cancer
PublicationLung cancer is considered to account for approximately one-fifth of all malignant tumor-related deaths worldwide and is therefore one of the most lethal malignancies. Pyrazole scaffold possesses a wide range of biological and pharmacological activities, which play important roles in medicinal chemistry. The present study reports the synthesis and in vitro biological characterization of nine pyrazoles derived from chalcones as potential...
-
Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublicationSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
-
The importance of anchoring ligands of binuclear sensitizers on electron transfer processes and photovoltaic action in dye-sensitized solar cells
PublicationThe relatively low photon-to-current conversion efficiency of dye-sensitized solar cells is their major drawback limiting widespread application. Light harvesting, followed by a series of electron transfer processes, is the critical step in photocurrent generation. An in-depth understanding and fine optimization of those processes are crucial to enhance cell performance. In this work, we synthesize two new bi-ruthenium sensitizers...
-
Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublicationOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
-
Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublicationThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
-
Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
-
Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublicationMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
-
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...
-
Damage Detection Strategies in Structural Health Monitoring of Overhead Power Transmission System
PublicationOverhead power transmission lines, their supporting towers, insulators and other elements create a highly distributed system that is vulnerable to damage. Typical damage scenarios cover cracking of foundation, breakage of insulators, loosening of rivets, as well as cracking and breakage of lines. Such scenarios may result from various factors: groundings, lightning strikes, floods, earthquakes, aeolian vibrations, conductors galloping,...
-
Problems of modelling toxic compounds emitted by a marine internal combustion engine for the evaluation of its structure parameters
PublicationThe paper presents the possibility of using an analytical study of the engine exhaust ignition to evaluate the technical condition of the selected components. Software tools available for the analysis of experimental data commonly use multiple regression model that allows the study of the effects and iterations between model input quantities and one output variable. The use of multi-equation models gives a lot of freedom in the...
-
Investigating Feature Spaces for Isolated Word Recognition
PublicationMuch attention is given by researchers to the speech processing task in automatic speech recognition (ASR) over the past decades. The study addresses the issue related to the investigation of the appropriateness of a two-dimensional representation of speech feature spaces for speech recognition tasks based on deep learning techniques. The approach combines Convolutional Neural Networks (CNNs) and timefrequency signal representation...
-
How Can We Identify Electrophysiological iEEG Activities Associated with Cognitive Functions?
PublicationElectrophysiological activities of the brain are engaged in its various functions and give rise to a wide spectrum of low and high frequency oscillations in the intracranial EEG (iEEG) signals, commonly known as the brain waves. The iEEG spectral activities are distributed across networks of cortical and subcortical areas arranged into hierarchical processing streams. It remains a major challenge to identify these activities in...
-
University Students’ Research on Artificial Intelligence and Knowledge Management. A Review and Report of Multi-case Studies
PublicationLeading technologies are very attractive for students preparing their theses as the completion of their studies. Such an orientation of students connected with professional experiences seems to be a crucial motivator in the research in the management and business areas where these technologies condition the development of professional activities. The goal of the paper is the analysis of students’ thesis topics defended in the last...
-
DEEP LEARNING BASED ON X-RAY IMAGING IMPROVES COXARTHROSIS DETECTION
PublicationObjective: The purpose of the study was to create an Artificial Neural Network (ANN) based on X-ray images of the pelvis, as an additional tool to automate and improve the diagnosis of coxarthrosis. The research is focused on joint space narrowing, which is a radiological symptom showing the thinning of the articular cartilage layer, which is translucent to X-rays. It is the first and the most important of the radiological signs...
-
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...
-
Dendron to Central Core S1–S1 and S2–Sn (n>1) Energy Transfers in Artificial Special Pairs Containing Dendrimers with Limited Numbers of Conformations
PublicationTwo dendrimers consisting of a cofacial free-base bisporphyrin held by a biphenylene spacer and functionalized with 4-benzeneoxomethane (5-(4-benzene)tri-10,15,20-(4-n-octylbenzene)zinc(II)porphyrin) using either five or six of the six available meso-positions, have been synthesized and characterized as models for the antenna effect in Photosystems I and II. The presence of the short linkers, -CH2O-, and long C8H17 soluble side...
-
The influence of reactions conditions on aggregation of dyes used in biochemistry
PublicationSelf-association of dyes and related substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules. In spite of many studies concerning the dimerization equilibria of dyes and related substances, the mechanism seems not...
-
Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublicationAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
-
Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublicationTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
-
Toward Mechanosynthesis of Diamondoid Structures: IX Commercial Capped CNT Scanning Probe Microscopy Tip as Nowadays Available Tool for Silylene Molecule and Silicon Atom Transfer
PublicationAccording to K. E. Drexler, advanced mechanosynthesis will employ advanced nanomachines, but advanced nanomachines will themselves be product of advanced mechanosynthesis. This circular relationship must be broken in SPM technology development. In the article, the possibility of use easy available commercial CNT tips to assembly silicon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target class...
-
The Interaction of Heptakis (2,6-di-O-Methyl)-β-Cyclodextrin with Mianserin Hydrochloride and Its Influence on the Drug Toxicity
PublicationOne tetracyclic antidepressant, mianserin hydrochloride (MIA), has quite significant side effects on a patients’ health. Cyclodextrins, which are most commonly used to reduce the undesirable features of contained drugs within their hydrophobic interior, also have the potential to alter the toxic behavior of the drug. The present paper contains investigations and the characteristics of interaction mechanisms for MIA and the heptakis...
-
An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublicationAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
-
Performance of electrochemical immunoassays for clinical diagnostics of SARS-CoV-2 based on selective nucleocapsid N protein detection: Boron-doped diamond, gold and glassy carbon evaluation
PublicationThe 21st century has already brought us a plethora of new threats related to viruses that emerge in humans after zoonotic transmission or drastically change their geographic distribution or prevalence. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was first spotted at the end of 2019 to rapidly spread in southwest Asia and later cause a global pandemic, which paralyzes the world since then. We have designed novel...
-
Evaluation of structural change during fast transformation process of cross-linked NR into liquid NR by light pyrolysis
PublicationThe presence of cross-linked networks in rubber creates a tremendous problem for recycling and reusing of waste rubber. Fast transformation of cross-linked natural rubber (NR) into liquid natural rubber was carried out by light pyrolysis in temperature range from 240 to 300 °C in variable time (in range: 1–30 min). The transformation efficiency was evaluated by measuring the sol fraction and the cross-link density of the gel fraction....
-
IoT for healthcare applications
PublicationThis chapter summarizes IRACON contributions related to the application of IoT in healthcare. It consists of the following three sections. Section 8.1 presents the measurement campaigns and the related statistical analysis to obtain various channel models for wearable and implantable devices. In addition, the importance of physical human-body phantoms used for channel, Specific Absorption Rate (SAR), and Electromagnetic (EM) exposure...
-
Advanced sensitivity analysis of the impact of the temporal distribution and intensity of rainfall on hydrograph parameters in urban catchments
PublicationKnowledge of the variability of the hydrograph of outflow from urban catchments is highly important for measurements and evaluation of the operation of sewer networks. Currently, hydrodynamic models are most frequently used for hydrograph modeling. Since a large number of their parameters have to be identified, there may be problems at the calibration stage. Hence, sensitivity analysis is used to limit the number of parameters....
-
Klasyfikacja sygnału EKG przy użyciu konwolucyjnych sieci neuronowych
PublicationAutomation and improvement of diagnostic process is a vital element of medicine development and patient’s condition self-control. For a long time different ECG signal classification methods exist and are successfully applied, nevertheless their accuracy is not always satisfying enough. The lack of identification of an existing abnormality, which is very similar to a normal heartbeat is the biggest issue - for example premature...