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Wyniki wyszukiwania dla: QUANTUM CHEMISTRY SIMULATIONS
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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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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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A Case Study on the Desired Selectivity in Solid‐State Mechano‐ and Slow‐Chemistry, Melt, and Solution Methodologies
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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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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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What Can Be Observed Locally? Round based models for quantum distributed computing
PublikacjaW pracy rozważono zagadnienie lokalności w kontekście informacji kwantowej w obliczeniach rozproszonych. Rozważono dwa kwantowe rozszerzenia modelu LOCAL Liniala, otrzymane poprzez: (1) inicjalizację systemu w kwantowym stanie splątanym, (2) zastosowanie kwantowych kanałów komunikacyjnych. Dla obydwu typów rozszerzeń zaproponowano przykłady problemów, których złożoność rundowa ulega redukcji w porównaniu do oryginalnego modelu...
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Fabrication of Durable Ordered Ta2O5 Nanotube Arrays Decorated with Bi2S3 Quantum Dots
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Optical and photocatalytic properties of rare earth metal-modified ZnO quantum dots
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Entanglement in S states of two-electron quantum dots with Coulomb impurities at the center
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Ultralow lasing thresholds of VCSEL-type resonators with periodically structured quantum wells
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From limits of quantum operations to multicopy entanglement witnesses and state spectrum estimation.
PublikacjaBadano ograniczenia na nieliniowe transformacje stanu kwantowego. Wprowadzono strukturalne fizyczne przybliżenia niefizycznych odwzorowań liniowych.Zdefiniowano świadków splątania działających na wielu kopiach danego stanu.Pokazano zastosowanie obserwabli kwantowych w detekcji entropii Tsallisa.
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Expedited Globalized Antenna Optimization by Principal Components and Variable-Fidelity EM Simulations: Application to Microstrip Antenna Design
PublikacjaParameter optimization, also referred to as design closure, is imperative in the development of modern antennas. Theoretical considerations along with rough dimension adjustment through supervised parameter sweeping can only yield initial designs that need to be further tuned to boost the antenna performance. The major challenges include handling of multi-dimensional parameter spaces while accounting for several objectives and...
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Verification of geotechnical numerical simulations by model tests using PIV technique
PublikacjaPrzedstawiono metodykę i wyniki badań modelowych stateczności fundamentów bezpośrednich posadowionych w sąsiedztwie kątowych ścian oporowych. Dla takiego złożonego układu fundament - obciążenie - podłoże gruntowe wykonano badania modelowe w płaskim stanie odkształcenia na gruncie naturalnym i analogowym. Trajektorie i izopola przemieszczeń oraz progresywny rozwój kształtu i zasięgu powierzchni poślizgu określono techniką PIV.
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Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films
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Modelling of soft fault propagation in sequential circuits by fuzzy-logic simulations
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Numerical simulations of transonic flow with film cooling and jet vortex generators
PublikacjaW pracy przedstawiono wyniki obliczeń przepływu transonicznego na stronie ssącej łopatki turbiny gazowej. Obliczenia wykonano dla geometrii komory pomiarowej w tunelu transonicznym IMP PAN, zaprojektowanej tak, aby odwzorować warunki przepływowe istniejące w palisadzie turbinowej. Przedstawiono wyniki obliczeń przepływu z zastosowaniem otworów chłodzących (film cooling) oraz strumieniowych generatorów wirów. Porównano je z danymi...
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublikacjaParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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Numerical simulations of space-time conditional random fields of ground motions
PublikacjaArtykuł przedstawia metodę modelowania stochastycznego efektu propagacji fali sejsmicznej z wykorzystaniem przestrzenno-czasowej funkcji korelacji pola losowego trzęsienia ziemi. Metodę wykorzystano do generacji nieznanych historii czasowych trzęsienia w wybranych punktach na podstawie znanego rejestru w jednym miejscu. Wyniki pokazały, iż zastosowanie zaproponowanej metody prowadzi do relatywnie małych błędów symulacji.
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Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation
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Star Polymers vs. Dendrimers: Studies of the Synthesis Based on Computer Simulations
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A simplified behavioral MOSFET model based on parameters extraction for circuit simulations.
PublikacjaThe paper presents results on behavior modeling of general purpose Metal-Oxide Semiconductor Field-Effect Transistor (MOSFET) for simulation of power electronics systems requiring accuracy both in steady-state and in switching conditions. Methods of parameters extraction including nonlinearity of parasitic capacitances and steady-state characteristics are based on manufacturer data sheet and externally measurable characteristics....
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An Enhanced Reduced Basis Method for Wideband Finite Element Method Simulations
PublikacjaIn this paper, we present a novel strategy for selecting expansion points in the reduced basis method. A single computation of the error estimator is used to select a few expansion points in the multi-parameter space simultaneously. The number of selected points is determined adaptively, based on the accuracy of the current reduced model. The reliability and efficiency of this proposed approach are illustrated by numerical tests...
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RMS-based damage detection in reinforced concrete beams: numerical simulations
PublikacjaImage-based damage detection methods using guided waves are well known and widely applied approaches in structural diagnostics. They are usually utilized in detection of surface damages or defects of plate-like structures. The article presents results of the study of applicability of imaging wave-based methods in detection in miniscule internal damage in the form of debonding. The investigations were carried out on numerical models...
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From flow to jamming: Lattice Gas Automaton simulations in granular materials
PublikacjaWe introduce the first extension of a Lattice Gas Automaton (LGA) model to accurately replicate observed emergent phenomena in granular materials with a special focus on previously unexplored jamming transitions by incorporating gravitational effects, energy dissipation in particle collisions, and wall friction. We successfully reproduce flow rate evolution, density wave formation, and jamming transition observed in experiments....
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Full scale CFD seakeeping simulations for case study ship redesigned from V-shaped bulbous bow to X-bow hull form
PublikacjaIncreasing propulsion efficiency, safety, comfort and operability are of the great importance, especially for small ships operating on windy sites like the North Sea and the Baltic Sea. Seakeeping performance of ships and offshore structures can be analysed by different methods and the one that is becoming increasingly important is CFD RANS. The recent development of simulation techniques together with rising HPC accessibility...
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Reduced-Cost Microwave Design Closure by Multi-Resolution EM Simulations and Knowledge-Based Model Management
PublikacjaParameter adjustment through numerical optimization has become a commonplace of contemporary microwave engineering. Although circuit theory methods are ubiquitous in the development of microwave components, the initial designs obtained with such tools have to be further tuned to improve the system performance. This is particularly pertinent to miniaturized structures, where the cross-coupling effects cannot be adequately accounted...
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Design of serine proteinase inhibitors by combinatorial chemistry using trypsin inhibitor SFTI‐1 as a starting structure
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The chemistry and toxicity of discharge waters from copper mine tailing impoundment in the valley of the Apuseni Mountains in Romania
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5-Selenocyanato and 5-trifluoromethanesulfonyl derivatives of 2′-deoxyuridine: synthesis, radiation and computational chemistry as well as cytotoxicity
Publikacja5-Selenocyanato-2′-deoxyuridine (SeCNdU) and 5-trifluoromethanesulfonyl-2′-deoxyuridine (OTfdU) have been synthesized and their structures have been confirmed with NMR and MS methods. Both compounds undergo dissociative electron attachment (DEA) when irradiated with X-rays in an aqueous solution containing a hydroxyl radical scavenger. The DEA yield of SeCNdU significantly exceeds that of 5-bromo-2′-deoxyuridine (BrdU), remaining...
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Estimating the Impact of Inflow on the Chemistry of Two Different Caldera Type Lakes Located on the Bali Island (Indonesia)
PublikacjaThis paper is a preliminary attempt to assess the composition of pollutants in two different caldera lakes situated in the Indonesian Archipelago: Batur and Bratan. Both lakes are characterized by largely different physico-chemical regimes; Batur Lake is located in an area that is currently volcanically active, unlike Bratan Lake. The latter is much smaller and shallower than Batur Lake. The concentration of pollutants in the Indonesian...
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Preparation and photocatalytic properties of BaZrO 3 and SrZrO 3 modified with Cu 2 O/Bi 2 O 3 quantum dots
PublikacjaIn this study, we report a novel method of BaZrO3 and SrZrO3 surface modification by two different types of quantum dots (QDs, Cu2O and Bi2O3), which improved the photocatalytic performance of the obtained materials under UV-Vis light irradiation. Pristine BaZrO3 and SrZrO3 were prepared by the hydrothermal method. The deposition of Cu2O- and Bi2O3-QDs was carried out by chemical reduction. The morphology of the nanoparticles was...
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Combining X-ray tomogrpahy imaging and DEM simulations to investigate granular material flow during silo discharging
PublikacjaEven after few decades of research, the study of particle motion taking place during silo discharging hasn’t been fully addressed, both experimentally and numerically, because of nontrivial behaviors that occur during associated flow patterns. For instance, discrete element method (DEM) has shown good qualitative prediction potential of velocity profile, but, on the other hand, frequently failed to match quantitatively experimental...
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Selection of material for X-ray tomography analysis and DEM simulations: comparison between granular materials of biological and non-biological origins
PublikacjaPhysical properties and X-ray tomography images of five different granular materials: glass bead, glass grit, short grain white rice, sorghum and clay granules (Seramis) are investigated to select the most promising materials for numerical simulations and time-lapse X-ray tomography imaging. The examined materials represent granular materials of non-biological origin (glass bead, glass grit and Seramis) and granular plant materials...
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Low-Cost Design Optimization of Microwave Passives Using Multi-Fidelity EM Simulations and Selective Broyden Updates
PublikacjaGeometry parameters of contemporary microwave passives have to be carefully tuned in the final stages of their design process to ensure the best possible performance. For reliability reasons, the tuning has to be to be carried out at the level of full-wave electromagnetic (EM) simulations. This is because traditional modeling methods are incapable of quantifying certain phenomena that may affect operation and performance of these...
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Asymptotic approximations of lasing eigenvalues of an infinite grating of circular quantum wires in the free space
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TG-FTIR, DSC and quantum chemical studies of the thermal decomposition of quaternary methylammonium halides
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Direct estimation of elements of algebra of quantum states and entanglement detection via linear contraction.
PublikacjaWykazano możliwość obliczenia elementów algebry generowanej przez macierze bez uprzedniej rekonstrukcji stanu. Ponadto wykazano, że pewne testy separowalności oparte o liniowe operacje zwężające można przeprowadzić bez uprzedniej rekonstrukcji badanych stanów.
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Non-relativistic quantum scattering from non-local separable potentials: the eignchannel approach
PublikacjaOstatnio sformułowana wersja metody kanałów własnych [R. Szmytkowski, Ann. Phys. (N.Y.) 311, 503 (2004)] została zastosowana do kwantowego rozpraszania cząstek Schroedingera na nielokalnych potencjałach separowalnych. Wektory kanałów własnych oraz ujemne kotangensy przesunięć fazowych zostały wprowadzone jako rozwiązania własne pewnego uogólnionego macierzowego zagadnienia na wartości własne, bez konieczności uprzedniej konstrukcji...
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Knowledge-Based Expedited Parameter Tuning of Microwave Passives by Means of Design Requirement Management and Variable-Resolution EM Simulations
PublikacjaThe importance of numerical optimization techniques has been continually growing in the design of microwave components over the recent years. Although reasonable initial designs can be obtained using circuit theory tools, precise parameter tuning is still necessary to account for effects such as electromagnetic (EM) cross coupling or radiation losses. EM-driven design closure is most often realized using gradient-based procedures,...
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Fast, solvent-free synthesis of ferrocene-containing organic cages via dynamic covalent chemistry in the solid state
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