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Search results for: Computational Fluid Dynamics
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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublicationWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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Dynamics of changes in the concentration levels of organic pollutants in the proglacial waters of the Scott River (Spitsbergen, SW Svalbard)
PublicationThe study area covered the NW part of the Wedel Jarlsberg Land. The present study concerns participation of organic pollutants inflow from glacier and seaside plane of Calypsostranda to proglacial waters of the Scott River due to occurrence of precipitation. Concentration ranges for phenols and formaldehyde in water samples are respectively:
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Conformation analysis and semiclassical dynamics study of charge exchange process induced by collision of C2+ ions with tetrahydrofuran
PublicationWe present the results of recent investigations of charge transfer processes in the collisions of C²⁺ ions with heterocyclic molecules of tetrahydrofuran.
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Pro-apoptotic action of protein-carbohydrate fraction isolated from coelomic fluid of the earthworm Dendrobaena veneta against human colon adenocarcinoma cells
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Suitableness of SLM Manufactured Turbine Blade for Aerodynamical Tests
PublicationsettingsOrder Article Reprints Open AccessArticle Suitableness of SLM Manufactured Turbine Blade for Aerodynamical Tests by Janusz Telega 1,*ORCID,Piotr Kaczynski 1ORCID,Małgorzata A. Śmiałek 2ORCID,Piotr Pawlowski 3ORCID andRyszard Szwaba 1ORCID 1 Institute of Fluid Flow Machinery Polish Academy of Sciences (IMP PAN), Fiszera 14, 80-231 Gdansk, Poland 2 Faculty of Mechanical Engineering and Ship Technology, Institute of Naval...
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Self-assembly and interactions of short antimicrobial cationic lipopeptides with membrane lipids: ITC, FTIR and molecular dynamics studies
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A systematic approach to understand hydrogeochemical dynamics in large river systems: Development and application to the River Ganges (Ganga) in India
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Expansion and population dynamics of a non-native invasive species: the 40-year history of American mink colonisation of Poland
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LF NMR spectroscopy analysis of water dynamics and texture of Gluten-Free bread with cricket powder during storage
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Investigating the Ischaemic Phase of Skin NADH Fluorescence Dynamics in Recently Diagnosed Primary Hypertension: A Time Series Analysis
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MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
PublicationPraca dotyczy pH zależnych zmian konformacyjnych EF pętli beta-laktoglobuliny. Zmiany te są śledzone za pomocą metod obliczeniowych chemii (dynamika molekularna oraz metody MM/PBSA).
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Diagnostics of UV Nanosecond Laser Generated Plasma Plume Dynamics in Ambient Air Using Time-Resolved Imaging
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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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Dynamics of cutting power during sawing with circular saw blades as an effect of wood properties changes in the cross section
PublicationIn the paper the effect of the method calculation upon the cutting power is presented. In computations were used models in which fracture toughness was incorporated. The comparison concerned models as follows: FM-CM – classic model in which the sum of all uncut chip thicknesses of the simultaneously teeth engaged represented the mean uncut chip thickness, FM-FDM – full dynamical model in which besides variable uncut chip thickness...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Numerical modelling of moored floating structures using SPH. Preliminary results
PublicationThis article presents partial results of the works carried out under the research project "The development of the methodof modeling the dynamics of the floating (offshore) objects subjected to the environment influence", which aims at developing computational methods for modeling the dynamics of offshore structures.The article contains the description of the method of modeling the hydrodynamic impacts using SPH method and the description...
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Comparative study of a bottoming SRC and ORC for Joule–Brayton cycle cooling modular HTR exergy losses, fluid-flow machinery main dimensions, and partial loads
PublicationEnergy conversion efficiency increase in power plants with high-temperature gas-cooled reactors via implementation of the bottoming cycle was investigated under nominal and minimal thermal load of a high-temperature reactor (HTR). Heat transfer surface area and turbine outlet volumetric flow rate in bottoming cycles was also investigated. Water and two low-boiling point working fluids (ammonia and ethanol) were analyzed. Analyzed...
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Fully Automated AI-powered Contactless Cough Detection based on Pixel Value Dynamics Occurring within Facial Regions
PublicationIncreased interest in non-contact evaluation of the health state has led to higher expectations for delivering automated and reliable solutions that can be conveniently used during daily activities. Although some solutions for cough detection exist, they suffer from a series of limitations. Some of them rely on gesture or body pose recognition, which might not be possible in cases of occlusions, closer camera distances or impediments...
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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Historic bridge modelling using laser scanning, ground penetrating radar and finite element methods in the context of structural dynamics
PublicationPraca dotyczy modelowania MES zabytkowej konstrukcji mostowej przy użyciu danych geometrycznych pochodzących ze skanowania laserowego oraz georadaru. Z uwagi na brak badań materiału budujcego most, przeprowadza się analize wrażliwości konstrukcji na zmiany modułu sprężystości granitu.
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Metric entropy and digital image correlation in deformation dynamics analysis of fibre glass reinforced composite under uniaxial tension
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Optical method supported by machine learning for dynamics of C‐reactive protein concentrations changes detection in biological matrix samples
PublicationIn this article we present the novel spectroscopy method supported with machine learning for real-time detection of infectious agents in wastewater. In the case of infectious diseases, wastewater monitoring can be used to detect the presence of inflammation biomarkers, such as the proposed C-reactive protein, for monitoring inflammatory conditions and mass screening during epidemics for early detection in communities of concern,...
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublicationAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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Combined computational-experimental approach to predict blood–brain barrier (BBB) permeation based on “green” salting-out thin layer chromatography supported by simple molecular descriptors
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Arginine-, d-arginine-vasopressin, and their inverso analogues in micellar and liposomic models of cell membrane: CD, NMR, and molecular dynamics studies
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Structural elucidation of transmembrane transporter protein bilitranslocase: Conformational analysis of the second transmembrane region TM2 by molecular dynamics and NMR spectroscopy
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Phonon confinement and interface lattice dynamics of ultrathin high-k rare earth sesquioxide films: the case of Eu2O3 on YSZ(001)
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Dynamics of hepatitis B virus quasispecies heterogeneity in association with nucleos(t)ide analogue treatment determined by MALDI-TOF MS
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Tackling Air Pollution in Cities with Modelling and Simulation: Remote Group Model Building as an Educational Tool Supporting System Dynamics Modelling
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Characteristics of hydration water around hen egg lysozyme as the protein model in aqueous solution. FTIR spectroscopy and molecular dynamics simulation
PublicationW niniejszej pracy przedstawiono wyniki badań dotyczące hydratacji białka modelowego - lizozymu z jaja kurzego w roztworze wodnym. Wiodącą techniką stosowaną w badaniach była spektroskopia oscylacyjna FTIR z zastosowaniem techniki rozcieńczenia izotopowego wody półciężkiej HDO w roztworze wody zwykłej. Analiza widma HDO przy pomocy "metody widm zaburzonych" pozwoliła na wyizolowanie widma wody zaburzonej przez lizozym, a tym samym...
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A DFT computational study on the molecular mechanism of the nitro group migration in the product derived from 3-nitro-2-(trifluoromethyl)-2 H -chromene and 2-(1-phenylpropylidene)malononitrile
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Comparative study of high‑pressure fluid flow in densely packed granules using a 3D CFD model in a continuous medium and a simplified 2D DEM‑CFD approach. Granular Matter
PublicationIzotermiczny ściśliwy jednofazowy przepływ cieczy przez niejednorodną masę ziarnistą składającą się z gęsto upakowanych zachodzących na siebie kul imitujących skałę pod wysokim ciśnieniem zbadano numerycznie przy użyciu dwóch różnych podejść. Pierwsze podejście zwane pełnym modelem 3D CFD stosowało metodę skończonych objętości (FVM) do rozwiązania uśrednionego równania Naviera-Stokesa zakładając model naprężeń Reynoldsa (BSL) w...
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Analysis of interactions responsible for vasopressin binding to human neurohypophyseal hormone receptors—molecular dynamics study of the activated receptor–vasopressin–Gα systems
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"Car-Parrinello molecular dynamics" jako kluczowe narzędzie informatyczne w badaniach syntezy cienkich warstw diamentowych metodą PA CVD
PublicationPraca omawia zastosowanie metody Car-Parrinello MD w symulacji procesu wzrostu cienkich warstw diamentowych w metodzie PAC VD.
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Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublicationAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
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Symbolic multibody models for digital-twin applications
PublicationSymbolic generation of multibody systems equations of motion appeared in the 1980s. In addition to their computational advantage over their numerical counterparts, symbolic models can be very easily and straightforwardly interfaced with a wide range of software environments and hardware devices. These two features place this approach in a pole position to participate and intervene in the design of digital twins for systems such...
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Positive and negative feedback loops in nutrient phytoplankton interactions related to climate dynamics factors in a shallow temperate estuary (Vistula Lagoon, southern Baltic)
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Dynamics of changes in iron concentration and total iron binding capacity in blood plasma of goat kids during their first month of life (Short Communication)
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A prototypical non-malignant epithelial model to study genome dynamics and concurrently monitor micro-RNAs and proteins in situ during oncogene-induced senescence
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Biogeochemical and mineralogical effects of Fe-P-S dynamics in sediments of continental shelf sea: Impact of salinity, oxygen conditions, and catchment area characteristics
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Simulations of high-pressure fluid flow in a pre-cracked rock specimen composed of densely packed bonded spheres using a 3D CFD model and simplified 2D coupled CFD-DEM approach
PublicationW artykule zastosowano dwa różne podejścia do opisu jednofazowego przepływu płynu w wstępnie spękanej próbce skały o niskiej porowatości pod wysokim ciśnieniem. Głównym celem pracy było bezpośrednie porównanie rozkładu ciśnień, gęstości i prędkości płynów we wstępnie pękniętej próbce. Zachowanie próbki imitującej skałę zostało opisane przez gęsto upakowane połączone kohezją kulki z nakładającymi się na siebie elementami. Pierwsze...
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In-depth characterization of icosahedral ordering in liquid copper
PublicationThe presence of icosahedral ordering in liquid copper at temperatures close to the melting point is now well-established both experimentally and through computer simulation. However, a more elaborate analysis of local icosahedral and icosahedron-like structures, together with a system for classifying such structures based on some measure of "icosahedrity", has so far been conspicuously absent in the literature. Similarly, the dynamics...
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Structure-based design and evaluation of novel N-phenyl-1H-indol-2-amine derivatives for fat mass and obesity-associated (FTO) protein inhibition
PublicationFat mass and obesity-associated (FTO) protein contributes to non-syndromic human obesity which refers to excessive fat accumulation in human body and results in health risk. FTO protein has become a promising target for anti-obesity medicines as there is an immense need for the rational design of potent inhibitors to treat obesity. In our study, a new scaffold N-phenyl-1H-indol-2-amine was selected as a base for FTO protein inhibitors...
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Two examples of Quantum Dynamical Semigroups
PublicationThe Hamiltonians of the considered bi-partite systems are of the form $$ H_{S,R} = H_S /times 1_R + Q_{S} /times M_R + 1_S /times H_R $$ Subindex $S$ corresponds to the observed system and $R$ to the reservoir (the enviroment of $S$). Two classes of systems are distinguished: the discrete-continuous...
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Long‐time scale simulations of virus‐like particles from three human‐norovirus strains
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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Experimental and computational study on the reactivity of 2,3-bis[(3-pyridylmethyl)amino]-2(Z)-butene-1,4-dinitrile, a key intermediate for the synthesis of tribenzoporphyrazine bearing peripheral methyl(3-pyridylmethyl)amino substituents
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Correction to: A prototypical non-malignant epithelial model to study genome dynamics and concurrently monitor micro-RNAs and proteins in situ during oncogene-induced senescence
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The chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used for the computations. The results we got using the model have been compared to the results obtained from real computational environment.
PublicationThe chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used...
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Dynamics of fault arc traveling along busbars in high voltage switchboards = Dynamika łuku zwarciowego przemieszczającego się wzdłuż szyn rozdziel-nic wysokiego napięcia
PublicationThe paper presents the results of magnetic induction and electrodynamic force calculations acting on arc column during short-circuit in medium voltage air-insulated bus-bars. The gap between the bars was 120 mm and the prospective short-circuit currents ranged from 4 kA to 8 kA. The paper also shows the measurement results of average velocity fault arc depending on currents arc diameter and arc current was established and described....