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Wyniki wyszukiwania dla: QUANTUM CHEMISTRY SIMULATIONS
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Hydroacoustic signals simulations in workstation for training asw helicopter navigators
PublikacjaPolska Marynarka Wojenna użytkuje śmigłowce wyposażone w systemy pokładowe zmoderni-zowane w ostatnich latach a przeznaczone do wykrywania i śledzenia okrętów podwodnych: sonary z opuszczaną anteną, odbiorniki do nasłuchu i analizy sygnałów z radiohydroboi oraz magnetometry. W artykule przedstawiono pokrótce strukturę trenażera nawigatorów - operatorów tych systemów, wykorzystywanego również jako stanowisko do analizy danych zebranych...
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Numerical Simulations of Laser and Hybrid S700MC T-Joint Welding
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Computational Techniques in Numerical Simulations of Arc and Laser Welding Processes
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Measurements and numerical simulations of laser hardening and remelting thermal cycles
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APPLICATION OF NUMERICAL SIMULATIONS ON X10CRWMOVNB9-2 STEEL MULTILAYER WELDING
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Polymerization and Structure of Opposing Polymer Brushes Studied by Computer Simulations
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Simulations of impact force spectrum for earthquake-induced structural pounding.
PublikacjaCelem artykułu jest analiza możliwości zastosowanie tzw. spektrum siły zderzenia przy projektowaniu sąsiadujących ze sobą konstrukcji budowlanych na terenach sejsmicznych, w przypadku zbyt małej przerwy dylatacyjnej między nimi. W artykule przedstawiono wyniki symulacji numerycznych przeprowadzonych dla różnych wartości parametrów dynamicznych konstrukcji.
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Representation of magnetic hysteresis in single-phase transformer for circuit simulations
PublikacjaThe paper presents a mathematical model for the hysteresis phenomenon in a multi-winding single-phase core type transformer. In the circuit transformer model, it is assumed that there is a flux common Φ to all windings as nonlinear and hysteretic function of the total currents Θ (Ampere turns) of all windings. To simulate magnetic behaviour of the iron core the feedback scalar Preisach model of hysteresis is developed. The Preisach...
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Cation diffusion coefficients in CuAgI via molecular dynamics simulations
PublikacjaPraca prezentuje wyniki analizy strukturalnej otrzymane poprzez symulacje dynamiczno-molekularne (zespół NpT, dwuciałowy potencjał Vashisty-Rahmana) superjonowego związku o składzie (1-x)Cu-xAg-I, x = 0.0, 0.25, 0.5, 0.75, 1.0). Wyznaczono wartość współczynnika dyfuzji kationów i energii aktywacji w funkcji składu szkła i temperatury. Otrzymane rezultaty porównano z danymi literaturowymi.
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Electromagnetic Simulations with 3D FEM and Intel Optane Persistent Memory
PublikacjaAbstract—Intel Optane persistent memory has the potential to induce a change in how high-performance calculations requiring a large system memory capacity are conducted. This article presents what this change may look like in the case of factorization of large sparse matrices describing electromagnetic problems arising in the 3D FEM analysis of passive highfrequency components. In numerical tests, the Intel oneAPI MKL PARDISO was...
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Reduction of Computational Complexity in Simulations of the Flow Process in Transmission Pipelines
PublikacjaThe paper addresses the problem of computational efficiency of the pipe-flow model used in leak detection and identification systems. Analysis of the model brings attention to its specific structure, where all matrices are sparse. With certain rearrangements, the model can be reduced to a set of equations with tridiagonal matrices. Such equations can be solved using the Thomas algorithm. This method provides almost the same values...
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Simulations of fracture in concrete elements using continuous and discontinuous models
PublikacjaArtykuł przedstawia wyniki symulacji MES w elementach betonowych przy zastosowaniu modeli ciągłych i nieciągłych. Stosując modele ciągłe symulowano proces lokalizacji odkształceń. Stosując modele nieciągłe symulowano proces zarysowania. Obliczenia wykonano dla różnych typów obciążeń.
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A material model of asphalt mixtures based on Monte Carlo simulations
PublikacjaThe paper aims to numerically reflect mineral-asphalt mixture structure by a standard FEM software. Laboratory test results are presented due to bending tests of circular notched elements. The result scatter is relatively high. An attempt was made to form a random aggregate distribution in order to obtain various results corresponding to laboratory tests. The material structure calibration, its homogenization and finite element...
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OpenGL accelerated method of the material matrix generation for FDTD simulations
PublikacjaThis paper presents the accelerated technique of the material matrix generation from CAD models utilized by the finite-difference time-domain (FDTD) simulators. To achieve high performance of these computations, the parallel-processing power of a graphics processing unit was employed with the use of the OpenGL library. The method was integrated with the developed FDTD solver, providing approximately five-fold speedup of the material...
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Objective selection of minimum acceptable mesh refinement for EMC simulations
PublikacjaOptimization of computational electromagnetics (CEM) simulation models can be costly in both time and computing resources. Mesh refinement is a key parameter in determining the number of unknowns to be processed. In turn, this controls the time and memory required for a simulation. Hence, it is important to use only a mesh that is good enough for the objectives of the simulation, whether for direct handling of high-fidelity EM...
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Numerical simulations of granular material flow in silos with and without insert
PublikacjaArtykuł omawia wyniki naporu materiału sypkiego podczas przepływu w silosach z i bez wkładek. Obliczenia wykonano wykorzystując sformułowanie ale na bazie prawa sprężysto-plastycznego według druckera-pragera. Zbadano wpływ kształtu i położenia wkładki na wielkość naporu i rodzaj przepływu.
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Discrete simulations of shear zone pattern in earth pressure problems
PublikacjaW artykule przedstawiono wyniki dyskretnych symulacji naporu piasku na ściankę szczelną. Obliczenia wykonano stosując metodę elementów dyskretnych z kulami uwzględnieniem momentów kontaktu. Wyniki symulacji numerycznych porównano z wynikami doświadczalnymi.
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FE-simulations of size effects in granular and quasi-brittle materials
PublikacjaW artykule przedstawiono symulacje efektów skali w materiałach granulowanych i kruchych. Obliczenia wykonano dla ściskania dwuosiowego i fundamentu w przypadku materiałów granulowanych oraz belek zginanych w przypadku materiałów kruchych. Do obliczeń wykorzystano mikropolarne prawo hipoplastyczne i sprężysto-plastyczne prawo z nielokalnym osłabieniem.
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Simulations of the Behavior of Granular Bodies Using the Discrete Element Approach
PublikacjaZachowanie niespójnych ciał ziarnistych opisano metodą elementów dyskretnych (DEM) w warunkach quasi-statycznych dwu- i trójwymiarowych. Do symulacji nieregularnego kształtu granulatu wykorzystano kule z momentami kontaktowymi lub skupiska sztywnych kul. Początkowo badano dwa różne problemy dla zagęszczonego materiału ziarnistego: pasywne przemieszczanie ściany oporowej i ściskanie w płaskim stanie odkształceń pod stałym ciśnieniem...
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FE-simulations of direct and simple shearing within a polar hypoplasticity
PublikacjaW artykule przedstawiono wyniki analizy MES dwóch podstawowych testów w mechanice gruntów, mianowicie testu bezpośredniego ścinania i testu prostego ścinania. Obliczenia wykonano stosując metodę elementów skończonych i mikropolarne hipoplastyczne prawo konstytutywne. Szczególną uwagę zwrócono na wpływ warunków brzegowych na lokalizacje odkształceń.
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Simulations of behaviour of granular bodies using a lattice-gas automaton.
PublikacjaW artykule przedstawiono wyniki numerycznej analizy przepływu materiałów granulowanych podczas 3 różnych problemów: przepływu silosowego, przepływu kanałowego i tworzenia się nasypu. W modelu zaczerpniętym z teorii gazów przyjęto kolizje cząsteczek i dysypację energii. Wyniki porównano z doświadczeniami.
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Simulations of flow patterns in silos with a cellular automaton - part 2
PublikacjaW artykule przedstawiono wyniki symulacji przepływów silosowych przy zastosowaniu zaawansowanego aparatu komórkowego, w którym uwzględniono kolizje cząstek i dysypację energii. Obliczenia wykonano dla przepływu masowego i kominowego.
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A Subspace-Splitting Moment-Matching Model-Order Reduction Technique for Fast Wideband FEM Simulations of Microwave Structures
PublikacjaThis article describes a novel model-order reduction (MOR) approach for efficient wide frequency band finite-element method (FEM) simulations of microwave components. It relies on the splitting of the system transfer function into two components: a singular one that accounts for the in-band system poles and a regular part that has no in-band poles. In order to perform this splitting during the reduction process, the projection...
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Two-dimensional simulations of concrete fracture at aggregate level with cohesive elements based on X-ray lCT images
PublikacjaThe paper presents results of two-dimensional meso-scale simulations of fracture in notched concrete beams subjected to three-point bending test. Concrete was assumed as a 4-phase material composed of aggregate grains placed in the cement matrix, interfacial transitional zones (ITZs) and macro-voids. The particle distribution was taken from real concrete beams on the basis of X-ray lCT images. Comprehensive numerical analyses were carried...
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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
PublikacjaPrecise 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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Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies
PublikacjaThe structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575- 1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity...
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The effects of bifunctional linker and reflux time on the surface properties and photocatalytic activity of CdTe quantum dots decorated KTaO3 composite photocatalysts
PublikacjaNovel CdTe-KTaO3composite photocatalysts were successfully synthesized by using thioglycolic acid(TGA) or 3-mercaptopropionic acid (MPA) as linker molecules which facilitated attachment of CdTequantum dots to the surface of KTaO3nanocubes. The as-prepared photocatalysts were characterizedby UV–vis diffuse reflectance spectroscopy (DRS), X-ray diffraction (XRD), scanning electron microscopy(SEM), transmission electron microscopy...
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Ti/TiO2 nanotubes sensitized PbS quantum dots as photoelectrodes applied for decomposition of anticancer drugs under simulated solar energy
PublikacjaOne of the challenges in research into photoelectrocatalytic (PEC) degradation of pollutants is finding the appropriate photoanode material, which has a significant impact on the process efficiency. Among all others, photoelectrodes based on an ordered TiO2 nanotube arrays are a promising material due to well-developed surface area and efficient charge separation. To increase the PEC activity of this material, the SILAR method was...
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A Case Study on the Desired Selectivity in Solid‐State Mechano‐ and Slow‐Chemistry, Melt, and Solution Methodologies
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Tri(mesityloxy)silanethiol - The First Structurally CharacterizedOrganoxysilanethiol (Contributions to the Chemistry of Silicon-SulfurCompounds. 77 [1])
PublikacjaTri(mezytyloksy)silanotiol (TMST) wyizolowano jako jedyny produkt reakcji pomiędzy disiarczkiem krzemu a 2,4,6-trimetylofenolem. TMSTkrystalizuje w układzie trójskośnym. Dobra jakość kryształów pozwoliła na udokładnienie grupy SH bez narzuconych więzów. Długość wiązania S-H określono na 1,29(4) ang., a kąt Si-S-H na 95,4(17) deg. Cząsteczki TMST nie tworzą wiązań wodorowych w kryształach.
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Study of a Flame Kernel Evolution in a Turbulent Mixing Layer Using LES with a Laminar Chemistry Model
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An investigation on the chemistry of the R2P=P ligand: reactions of a phosphanylphosphinidene complex of tungsten(VI) with electrophilic reagents
PublikacjaThe nucleophilic properties of the title compound [(2,6-i-Pr2C6H3N)2(Cl)W(η2-t-Bu2PvP)]Li·3DME (1) were investigated in reactions with selected electrophilic reagents such as MeI, M(CO)5THF (M = Cr, Mo, W), AlCl3, and GaCl3. Methylation of 1 by MeI yields phosphanylphosphido complexes [(2,6-i-Pr2C6H3N)2W(X)(1,2-η-t-Bu2PvP–CH3)] (X = Cl, I) (2-Cl/2-I) with the formation of a new P–C bond. Moreover, 1 reacts with electrophilic compounds...
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Analytical chemistry in technical approaches: immobilization of biosorbent waste containing heavy metals in cemented materials
PublikacjaAn ecologically safe and economically justified method of stabilization of the used biosorbents was developed. Sorbent contaminated with heavy metals has been successfully solidified/stabilized using a hydraulic binder. The test results indicated that up to 1% of the biosorbent residue used could be added without compromising the compressive strength of the mortar. The compressive strength of the modified mortars did not change...
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Effect of synthesis method parameters on properties and photoelectrocatalytic activity under solar irradiation of TiO2 nanotubes decorated with CdS quantum dots
PublikacjaThe growing research interest on photoelectrocatalysis has encouraged the search for new materials with high activity and the development of methods for their synthesis. The successive ionic layer adsorption and reaction (SILAR) method is an effective way to synthesize materials with photoelectrocatalytic (PEC) properties that are active under visible radiation. Therefore, studies on the impact of the parameters of the SILAR method...
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Adolfo Poma
OsobyDr. Adolfo Poma (see my biosketch) is the group leader of the Multiscale Modelling of Complex Systems divison. In 2008, he got a MSc. degree in computational physics from the State University of Campinas (Brazil). Then he moved to Germany and under the supervision of Prof. Kurt Kremer (head of the polymer theory group, Max Planck Institute for Polymer Research) and Prof. Luigi Delle Site (Frei University of Berlin) got a PhD degree...
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[NCh, ICh] Physical Chemistry of Organic Compounds in Natural Waters
Kursy Online{mlang pl} Dyscyplina: Nauki chemiczne Zajęcia obieralne dla doktorantów Prowadzący: prof. dr hab. Tadeusz Górecki Liczba godzin: 15 {mlang} {mlang en} Discipline: Chemical science Elective course for PhD students Academic teacher: prof. dr hab. inż. Tadeusz Górecki Total hours of training: 15 teaching hours {mlang}
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Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations
PublikacjaThe Au nanostructures have been coated with an ultra-thin films of amorphous aluminium oxide. Optical absorption spectra show the influence of the thickness of Al2O3 on plasmon resonance wavelength. The observed red-shift of the resonance location with the increase of the thickness of the Al2O3 film, can be explained by the change in the dielectric function of this film. It allows control of the optical spectra of the coated particles....
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NUMERICAL SIMULATIONS OF HONING PROCESS OF THIN WALL CYLINDER LINERS, WITH CONSTANT AND WITH VARIABLE THICKNESS OF WALL OF HONED PARTS
PublikacjaNumerical simulations of honing process of thin-wall cylinder liners, with constant and with variable thickness of the wall of honed workpieces can improve and can help to conduct the experimental research of honing process and can improve the honing process. A very valuable research assumption, before performing the numerical analysis of computer simulation of honing process, is the measurement of the real geometry of the honing...
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Docking simulations, Molecular properties and ADMET studies of novel Chromane6,7diol analogues as potential inhibitors of Mushroom tyrosinase
PublikacjaResearch on inhibition of tyrosinase enzyme has attained significant value, because tyrosinase inhibitors have potential applications in medicine, cosmetics (as whitening agents) and in agriculture (as bioinsecticides). Determination and elucidation of new tyrosinase inhibitors are not only beneficial for medical purposes, but their promising applications in improving food quality and nutritional...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublikacjaBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Multi-fidelity EM simulations and constrained surrogate modelling for low-cost multi-objective design optimisation of antennas
PublikacjaIn this study, a technique for low-cost multi-objective design optimisation of antenna structures has been proposed. The proposed approach is an enhancement of a recently reported surrogate-assisted technique exploiting variable-fidelity electromagnetic (EM) simulations and auxiliary kriging interpolation surrogate, the latter utilised to produce the initial approximation of the Pareto set. A bottleneck of the procedure for higher-dimensional...
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Quantitative assessment of the influence of tensile softening of concrete in beams under bending by numerical simulations with XFEM and cohesive cracks
PublikacjaResults of the numerical simulations of the size effect phenomenon for concrete in comparison with experimental data are presented. In-plane geometrically similar notched and unnotched beams under three-point bending are analyzed. EXtended Finite Element Method (XFEM) with a cohesive softening law is used. Comprehensive parametric study with the respect to the tensile strength and the initial fracture energy is performed. Sensitivity...
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An MOR Algorithm Based on the Immittance Zero and Pole Eigenvectors for Fast FEM Simulations of Two-Port Microwave Structures
PublikacjaThe aim of this article is to present a novel model-order reduction (MOR) algorithm for fast finite-element frequency-domain simulations of microwave two-port structures. The projection basis used to construct the reduced-order model (ROM) comprises two sets: singular vectors and regular vectors. The first set is composed of the eigenvectors associated with the poles of the finite-element method (FEM) state-space system, while...
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In vitro biological evaluation of a novel folic acid-targeted receptor quantum dot−β−cyclodextrin carrier for C-2028 unsymmetrical bisacridine in the treatment of human lung and prostate cancers
PublikacjaTraditional small-molecule chemotherapeutics usually do not distinguish tumors from healthy tissues. However, nanotechnology creates nanocarriers that selectively deliver drugs to their site of action. This work is the next step in the development of the quantum dot−β−cyclodextrin−folic acid (QD−β−CD−FA) platform for targeted and selected delivery of C−2028 unsymmetrical bisacridine in cancer therapy.Herein, we report an initial...
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