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Search results for: MOLECULAR DYNAMICS METHOD
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A compartment model of alveolar–capillary oxygen diffusion with ventilation–perfusion gradient and dynamics of air transport through the respiratory tract
PublicationThis paper presents a model of alveolar–capillary oxygen diffusion with dynamics of air transport through the respiratory tract. For this purpose electrical model representing the respiratory tract mechanics and differentia equations representing oxygen membrane diffusion are combined. Relevant thermodynamic relations describing the mass of oxygen transported into the human body are proposed as the connection between these models,...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublicationCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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GPU-accelerated finite element method
PublicationIn this paper the results of the acceleration of computations involved in analysing electromagnetic problems by means of the finite element method (FEM), obtained with graphics processors (GPU), are presented. A 4.7-fold acceleration was achieved thanks to the massive parallelization of the most time-consuming steps of FEM, namely finite-element matrix-generation and the solution of a sparse system of linear equations with the...
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublicationMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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TSR method for burns investigation approach
PublicationThe article presents the possibilities of applying the TSR method for the diagnosis of burn wounds. The wound area is stimulated by cold gas and a sequence of thermograms of heating the tissue is recorded. Next, TSR algorithms are used to determine the parameters that allow the wound to be classified into one of the classes: the wound heals within three weeks, the wound will not heal in three weeks. The method was...
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Using A Particular Sampling Method for Impedance Measurement
PublicationThe paper presents an impedance measurement method using a particular sampling method which is an alternative to DFT calculation. The method uses a sine excitation signal and sampling response signals proportional to current flowing through and voltage across the measured impedance. The object impedance is calculated without using Fourier transform. The method was first evaluated in MATLAB by means of simulation. The method was...
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Time-of-flight electron scattering from molecular hydrogen: Benchmark cross sections for excitation of the X1Σ+g→b3Σ+u transition
PublicationThe electron impact X1Σ+g to b3Σ+u transition in molecular hydrogen is one of the most important dissociation pathways to forming atomic hydrogen atoms, and is of great importance in modeling astrophysical and industrial plasmas where molecular hydrogen is a substantial constituent. Recently it has been found that the convergent close-coupling (CCC) cross sections of Zammit et al. [Phys. Rev. A 95, 022708 (2017)] are up to a factor...
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A spline-based FE approach to modelling of high frequency dynamics of 1-D structures
PublicationIn this paper a computational methodology leading to the development of a new class of FEs, based on the application of continuous and smooth approximation polynomials, being splines, has been presented. Application of the splines as appropriately defined piecewise elemental shape functions led the authors to the formulation of a new approach for FEM, named as spFEM, where contrary to the well-known NURBS approach, the boundaries...
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Virtual spring damper method for nonholonomic robotic swarm self-organization and leader following
PublicationIn this paper, we demonstrate a method for self-organization and leader following of nonholonomic robotic swarm based on spring damper mesh. By self-organization of swarm robots we mean the emergence of order in a swarm as the result of interactions among the single robots. In other words the self-organization of swarm robots mimics some natural behavior of social animals like ants among others. The dynamics of two-wheel robot...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublicationTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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The Optimum Dataset method – examples of the application
PublicationData reduction is a procedure to decrease the dataset in order to make their analysis more effective and easier. Reduction of the dataset is an issue that requires proper planning, so after reduction it meets all the user’s expectations. Evidently, it is better if the result is an optimal solution in terms of adopted criteria. Within reduction methods, which provide the optimal solution there is the Optimum Dataset method (OptD)...
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Visualization of short-term heart period variability with network tools as a method for quantifying autonomic drive
PublicationWe argue that network methods are successful in detecting nonlinear properties in the dynamics of autonomic nocturnal regulation in short-term variability. Two modes of visualization of networks constructed from RR-increments are proposed. The first is based on the handling of a state space. The state space of RR-increments can be modified by a bin size used to code a signal and by the role of a given vertex as the representation...
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Jacobi and gauss-seidel preconditioned complex conjugate gradient method with GPU acceleration for finite element method
PublicationIn this paper two implementations of iterative solvers for solving complex symmetric and sparse systems resulting from finite element method applied to wave equation are discussed. The problem under investigation is a dielectric resonator antenna (DRA) discretized by FEM with vector elements of the second order (LT/QN). The solvers use the preconditioned conjugate gradient (pcg) method implemented on Graphics Processing Unit (GPU)...
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Wideband Macromodels in Finite Element Method
PublicationThis letter proposes a novel projection technique for accelerating Finite Element Method simulations. The algorithm is based on the Second-order Arnoldi Method for Passive Order Reduction (SAPOR). It involves generation of two projection bases and thanks to this it is applicable to the systems of equations, which contain the quadratic frequency-dependence in the input term, that arise when projection is applied locally in the selected...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublicationA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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On neutral differential equations and the monotone iterative method
PublicationThe application of the monotone iterative method to neutral differential equations with deviating arguments is considered in this paper. We formulate existence results giving sufficient conditions which guarantee that such problems have solutions. This approach is new and to the Authors' knowledge, this is the first paper when the monotone iterative method is applied to neutral first-order differential equations with deviating...
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Asynchronous time difference of arrival (ATDOA) method
PublicationA new method for a location service in the asynchronous wireless sensor networks is outlined. This method, which is called asynchronous time difference of arrival (ATDOA), enables calculation of the position of a mobile node without knowledge of relative time differences (RTDs) between measuring sensors. The ATDOA method is based on the measurement of time difference of arrival between the node and the same sensor at the discrete...
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Improving Control Dynamics of PMSM Drive by Estimating Zero-Delay Current Value
PublicationDynamic performance of current control loop still remains crucial for position-, speed-, and torque-controlled drives. In the study, a current loop solution has been designed for field oriented control of permanent magnet synchronous motors (PMSM). It enhances typical PI controller with an estimator of zero-delay current (ZDC) value. The ZDC estimation allows for selecting substantially higher controller gain. It reduces control...
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Deep eutectic solvent based method for analysis of Niclosamide in pharmaceutical and wastewater samples – A green analytical chemistry approach
PublicationThe paper presents a simple, but very effective and sensitive spectrophotometric method for trace analysis of Niclosamide based on liquid–liquid microextraction using deep eutectic solvents (DESs) prior to its quantification. Here, different DES systems, such as Choline chloride (ChCl) + Urea, ChCl + Citric acid, ChCl + Ethylene glycol and ChCl + Phenol, were synthesized and evaluated at different molar ratios, selecting ChCl + Phenol...
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Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
PublicationThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...
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The molecular function of kallikrein‐related peptidase 14 demonstrates a key modulatory role in advanced prostate cancer
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublicationTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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Application of the distributed transfer function method and the rigid finite element method for modelling of 2-D and 3-D systems
PublicationIn the paper application of the Distributed Transfer Function Method and the Rigid Finite Element Method for modelling of 2-D and 3-D systems is presented. In this method an elastic body is divided into 1-D distributed parameter elements (strips or prisms). The whole body (divided into strips or prism) is described by a set of coupled partial differential equations. Solving this equations in the state space form it is possible...
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A Proposed Molecular Mechanism of High-Dose Vitamin D3 Supplementation in Prevention and Treatment of Preeclampsia
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On the Dynamics of an Enhanced Coaxial Inertial Exciter for Vibratory Machines
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Dynamics of Opposing Polymer Brushes: A Computer Simulation Study
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Influence of magnetic interaction on lattice dynamics of FeBO 3
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Recognition Dynamics of Cancer Mutations on the ERp57-Tapasin Interface
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A Database Schema for the Analysis of Global Dynamics of Multiparameter Systems
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Capturing nonexponential dynamics in the presence of two decay channels
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Dynamics of development of the largest cities - Evidence from Poland
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Dynamics of ginsenoside biosynthesis in suspension culture of Panax quinquefolium
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mechanical engineering education via projects in multibody dynamics
PublicationPraca prezentuje rozważania nad wykorzystaniem interdyscyplinarnych projektów bazujących na zasadach dynamiki układów wieloczłonowych, traktowanych tu jako rozwinięcie kursu klasycznej mechaniki. Celem dydaktycznym jest zebranie w jednym procesie dydaktycznym takich aspektów jak: możliwość wykorzystania poznanych teoretycznie równań do modelowania i analizy znanego mu obiektu rzeczywistego; umożliwienie formułowania i testowania...
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On energy-conserving algorithms in the context of rigid body dynamics.
PublicationPraca dotyczy dynamiki ciała sztywnego. Opracowanie teoretyczne wsparte jest przykładami numerycznymi. Głównym celem artykułu jest opracowanie i analiza algorytmu zachowującego energię, który umożliwia całkowanie równań ruchu ciała sztywnego sformułowanego z uwzględnieniem grupy obrotów SO(3) w definicji jego przestrzeni konfiguracyjnej.
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Dynamics Conscious Approach to Tribometer Design and Tribo-testing
PublicationIn the paper findings are discussed on the issue of dynamic characteristics of a tribometer as a factor influencing the result of the tribological experiment. An advanced approach to tribo-testing is attempted with integrated dynamic analysis of the tribometer and the sliding pair. The fundamental idea is explored of the tribometer being regarded as any machine in which friction is inflicted with all the resulting consequences...
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Discrepancies of energy values in dynamics of three intersecting plates
PublicationW pracy analizuje się lot konstrukcji powłokowej złożonej z trzech przecinających się powłok. Obciążeniem jest przestrzenny układ sił o zadanym trójkątnym przebiegu w czasie. Po ustaniu obciążenia powłoka doświadcza swobodnego lotu. Celem pracy jest dyskusja różnic wartości energii całkowitej układu w locie swobodnym jakie znane są w literaturze przedmiotu. W pracy przedstawiono także przykład weryfikujący zastosowane algorytmy...
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Investigations on the the dynamics of motor vehicle driving in nighttime conditions
PublicationThe article describes investigations on vehicle driving in nighttime conditions
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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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Non-volatile molecular composition and discrimination of single grape white of chardonnay, riesling, sauvignon blanc and silvaner using untargeted GC–MS analysis
PublicationThis study developed and applied a GC–MS method aiming at molecular fingerprinting of 120 commercial single grape white wines (Chardonnay, Riesling, Sauvignon Blanc and Silvaner) for possible authentication according to grape variety. The method allowed detection of 372 peaks and tentative identification of 146 metabolites including alcohols, organic acids, esters, amino acids and sugars. The grape variety effect explained 8.3%...
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Novel application of terminal restriction fragments length polymorphism method (t-RFLP) for identification of six clinically important Candida sp.
PublicationTerminal restriction fragments length polymorphism method (t-RFLP) is a modified classical RFLP method. The main difference is based on carrying out PCR using a fluorescently labeled primer or primers. The result of such modification is that after digestion of amplicons only terminal fragments of PCR product (containing fluorescent dye) are visualized. T-RFLP method has found application in environmental microbiology and epidemiology....
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Method of determining the residual fluxes in transformer core
PublicationThe article presents the method of calculating the residual induction in transformer columns. The method is based on measurement of the magnetic induction in selected points around the transformer core. The values of residual induction are calculated as linear combination of the results of measurement.
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Analytical design method of reverse curves
PublicationThe paper deals with a new approach relating to the design of the region of railway track direction alteration adapted to Mobile Satellite Measurements technique. The method may be particularly useful in situations when both the straights of the route directions cannot be connected in an elementary way using a circular arc with transition curves; this also refers to the application of a compound curve. Thus the only solution becomes...
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Detection of the Oocyte Orientation for the ICSI Method Automation
PublicationAutomation or even computer assistance of the popular infertility treatment method: ICSI (Intracytoplasmic Sperm Injection) would speed up the whole process and improve the control of the results. This paper introduces a preliminary research for automatic spermatozoon injection into the oocyte cytoplasm. Here, the method for detection a correct orientation of the polar body of the oocyte is presented. Proposed method uses deep...
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A Compact Basis for Reliable Fast Frequency Sweep via the Reduced-Basis Method
PublicationA reliable reduced-order model (ROM) for fast frequency sweep in time-harmonic Maxwell’s equations by means of the reduced-basis method is detailed. Taking frequency as a parameter, the electromagnetic field in microwave circuits does not arbitrarily vary as frequency changes, but evolves on a very low-dimensional manifold. Approximating this low-dimensional manifold by a low dimension subspace, namely, reduced-basis space, gives...
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A DISCRETE-CONTINUOUS METHOD OF MECHANICAL SYSTEM MODELLING
PublicationThe paper describes a discrete-continuous method of dynamic system modelling. The presented approach is hybrid in its nature, as it combines the advantages of spatial discretization methods with those of continuous system modelling methods. In the proposed method, a three-dimensional system is discretised in two directions only, with the third direction remaining continuous. The thus obtained discrete-continuous model is described...
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Soft – Partial Frequency Reuse Method for LTE-A
PublicationIn the paper a novel SPFR frequency reuse method is proposed which can be used for improvement of physical resources utilization efficiency in LTE-A. The proposed method combines both SFR and PFR giving the possibility of more flexible use of frequency band in different regions of a cell. First, a short study on the problem of frequency reuse in cells is discussed including bibliography overview....
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The Niching Mechanism in the Evolutionary Method of Path Planning
PublicationThis paper presents the concept of the niching mechanism in the evolutionary method of path planning. The problem is considered based on the example of a ship path planning. In this method the diversity of individuals is tested in respect to their physical distance, not the fitness function value. The researches show that such an approach increases effectiveness of solution space exploration, what results in a final solution with...
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Reliability and Validity of Optoelectronic Method for Biophotonical Measurements
PublicationReliability and validity of measurements is of utmost importance when assessing measuring capability of instruments developed for research. In order to perform an experiment which is legitimate, used instruments must be both reliable and valid. Reliability estimates the degree of precision of measurement, the extent to which a measurement is internally consistent. Validity is the usefulness of an instrument to perform accurate...
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Optimization of hydrodynamic vortex separator for removal of sand particles from storm water by computational fluid dynamics
PublicationStorm water treatment has been gradually acknowledged for the removal of pollutants from urban areas using the hydro cyclone separation technique. The separation efficiency of the hydrodynamic vortex separator (HDVS) is a complex phenomenon. With the aim enhance the separation potency of HDVS for storm runoff to get rid of sand particles, the HDVS with different structural configurations was studied by computational fluid dynamics....
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Computational fluid dynamics simulation of heat transfer from densely packed gold nanoparticles to isotropic media
PublicationThis work aims to determine and compare heat generation and propagation of densely packed gold nanoparticles (Au NPs) induced by a resonant laser beam (532 nm) according to the Mie theory. The heat flux propagation is transferred into the materials, which here are: silica glass; soda-lime-silica glass; borosilicate glass; polymethyl methacrylate (PMMA); polycarbonate (PC); and polydimetylosiloxane (PDMS). This analysis aims to...