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Influence of addition of carbon nanotubes on rheological properties of selected liquid lubricants - a computer simulation study
PublicationThis work is motivated by the improvement of anti-friction properties of lubricants by addition of CNTs proved experimentally in literature. In particular, a methodology is developed to compute the shear viscosity of liquid lubricants (Propylene Glycol) based on Molecular Dynamics simulation. Non-Equilibrium molecular dynamics (NEMD) approach is used with a reactive force field ReaxFF implemented in LAMMPS. The simulations are...
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Solubility Characteristics of Acetaminophen and Phenacetin in Binary Mixtures of Aqueous Organic Solvents: Experimental and Deep Machine Learning Screening of Green Dissolution Media
PublicationThe solubility of active pharmaceutical ingredients is a mandatory physicochemical characteristic in pharmaceutical practice. However, the number of potential solvents and their mixtures prevents direct measurements of all possible combinations for finding environmentally friendly, operational and cost-effective solubilizers. That is why support from theoretical screening seems to be valuable. Here, a collection of acetaminophen...
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublicationCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...
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Speed estimation of a car at impact with a W-beam guardrail using numerical simulations and machine learning
PublicationThis paper aimed at developing a new method of estimating the impact speed of a passenger car at the moment of a crash into a W-beam road safety barrier. The determination of such a speed based on the accident outcomes is demanding, because often there is no access to full accident data. However, accurate determination of the impact speed is one of the key elements in the reconstruction of road accidents. A machine learning algorithm...
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Digital Transformation of Terrestrial Radio: An Analysis of Simulcasted Broadcasts in FM and DAB+ for a Smart and Successful Switchover
PublicationThe process of digitizing radio is far from over. It is an important interdisciplinary aspect, involving Big Data and AI (Artificial Intelligence) when it comes to classifying and handling content, and an organizational challenge in the Industry 4.0 concept. There exist several methods for delivering audio signals, including terrestrial broadcasting and internet streaming. Among them, the DAB+ (Digital Audio Broadcasting plus)...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Surface diffusion and cluster formation of gold on the silicon (111)
PublicationPurpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel...
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Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures
PublicationDapsone is an effective antibacterial drug used to treat a variety of conditions. However, the aqueous solubility of this drug is limited, as is its permeability. This study expands the available solubility data pool for dapsone by measuring its solubility in several pure organic solvents: N-methyl-2-pyrrolidone (CAS: 872-50-4), dimethyl sulfoxide (CAS: 67-68-5), 4-formylmorpholine (CAS: 4394-85-8), tetraethylene pentamine (CAS:...
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Machine-learning methods for estimating compressive strength of high-performance alkali-activated concrete
PublicationHigh-performance alkali-activated concrete (HP-AAC) is acknowledged as a cementless and environmentally friendly material. It has recently received a substantial amount of interest not only due to the potential it has for being used instead of ordinary concrete but also owing to the concerns associated with climate change, sustainability, reduction of CO2 emissions, and energy consumption. The characteristics and amounts of the...
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Impact of Climate Change on Water Sources and River‐Floodplain Mixing in the Natural Wetland Floodplain of Biebrza River
PublicationThe origins of river and floodplain waters (groundwater, rainfall, and snowmelt) and their extent during overbank flow events strongly impact ecological processes such as denitrification and vegetation development. However, the long-term sensitivity of floodplain water signatures to climate change remains elusive. We examined how the integrated hydrological model HydroGeoSphere and the Hydraulic Mixing-Cell method could help us...
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An automated learning model for twitter sentiment analysis using Ranger AdaBelief optimizer based Bidirectional Long Short Term Memory
PublicationSentiment analysis is an automated approach which is utilized in process of analysing textual data to describe public opinion. The sentiment analysis has major role in creating impact in the day-to-day life of individuals. However, a precise interpretation of text still relies as a major concern in classifying sentiment. So, this research introduced Bidirectional Long Short Term Memory with Ranger AdaBelief Optimizer (Bi-LSTM RAO)...
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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublicationSingle-particle cryogenic electron microscopy (cryo-EM) has revolutionized the field of the structural biology, providing an access to the atomic resolution structures of large biomolecular complexes in their near-native environment. Today’s cryo-EM maps can frequently reach the atomic-level resolution, while often containing a range of resolutions, with conformationally variable regions obtained at 6 Å or worse. Low resolution...
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Hydrological predictors used for vegetation modelling in the lower Biebrza valley 1900-2099
Open Research DataThis data set contains hydrological predictors used for vegetation modelling in the lower Biebrza valley, NE Poland.The predictors were obtained from simulations using integrated hydrological model - HydroGeoSphere, with the Hydraulic Mixing-Cell method.Forcing data for the model were Twentieth Century Reanalysis (20CR) data for the period 1900-2015...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublicationSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Ensembling noisy segmentation masks of blurred sperm images
PublicationBackground: Sperm tail morphology and motility have been demonstrated to be important factors in determining sperm quality for in vitro fertilization. However, many existing computer-aided sperm analysis systems leave the sperm tail out of the analysis, as detecting a few tail pixels is challenging. Moreover, some publicly available datasets for classifying morphological defects contain images limited only to the sperm head. This...
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Li nucleation on the graphite anode under potential control in Li-ion batteries
PublicationApplication of Li-ion batteries in electric vehicles requires improved safety, increased lifetime and high charging rates. One of the most commonly used intercalation anode material for Li-ion batteries, graphite, is vulnerable to Li nucleation, a side reaction which competes with the intercalation process and leads to loss of reversible capacity of the battery, ageing and short-circuits. In this study, we deploy a combined grand...
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Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO3)2 (M = Cu and Mn)
PublicationMagnetic polar materials feature an astonishing range of physical properties, such as magnetoelectric coupling, chiral spin textures, and related new spin topology physics. This is primarily attributable to their lack of space inversion symmetry in conjunction with unpaired electrons, potentially facilitating an asymmetric Dzyaloshinskii–Moriya (DM) exchange interaction supported by spin–orbital and electron–lattice coupling. However,...
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A machine learning approach to classifying New York Heart Association (NYHA) heart failure
PublicationAccording to the European Society of Cardiology, globally the number of patients with heart failure nearly doubled from 33.5 million in 1990 to 64.3 million in 2017, and is further projected to increase dramatically in this decade, still remaining a leading cause of morbidity and mortality. One of the most frequently applied heart failure classification systems that physicians use is the New York Heart Association (NYHA) Functional...
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Audio Content and Crowdsourcing: A Subjective Quality Evaluation of Radio Programs Streamed Online
PublicationRadio broadcasting has been present in our lives for over 100 years. The transmission of speech and music signals accompanies us from an early age. Broadcasts provide the latest information from home and abroad. They also shape musical tastes and allow many artists to share their creativity. Modern distribution involves transmission over a number of terrestrial systems. The most popular are analog FM (Frequency Modulation) and...
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Intelligent Decision Forest Models for Customer Churn Prediction
PublicationCustomer churn is a critical issue impacting enterprises and organizations, particularly in the emerging and highly competitive telecommunications industry. It is important to researchers and industry analysts interested in projecting customer behavior to separate churn from non‐churn consumers. The fundamental incentive is a firm’s intent desire to keep current consumers, along with the exorbitant expense of gaining new ones....