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Wyniki wyszukiwania dla: QUANTUM CHEMICAL SIMULATIONS
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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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Morphometric parameters of the Renardbreen as important factors determining the spatial distribution of chemical compounds on the glacier surface (Bellsund, Svalbard)
PublikacjaThis paper concern influence of the morphometric parameters (height, length and slope of the glacier) on the spatial distribution of the physicochemical parameters (pH, electrical conductivity, total organic carbon) determined in the ice and snow samples collected from the surface of Renardbreen during summer season of 2012. Obtained results allow to assume also a significant changes in a spatial distribution of other chemical...
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Chemical, Physical, and Mechanical Properties of 95-Year-Old Concrete Built-In Arch Bridge
PublikacjaThis research aimed to determine the durability and strength of an old concrete built-in arch bridge based on selected mechanical, physical, and chemical properties of the concrete. The bridge was erected in 1925 and is located in Jagodnik (northern Poland). Cylindrical specimens were taken from the side ribs connected to the top plate using a concrete core borehole diamond drill machine. The properties of the old concrete were...
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Effect of bio-based components on the chemical structure, thermal stability and mechanical properties of green thermoplastic polyurethane elastomers
PublikacjaIt seems to be obvious that conditions changes during polyols synthesis have impact on the polyols properties. Even the chemical formula is the same or similar, physicochemical properties and also molecular weight of polyols might be different and are significant in term of future polyurethanes properties and processing. In this work, fully bio-based poly(propylene succinate)s synthesized at different temperature conditions were...
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Noble metal-modified octahedral anatase titania particles with enhanced activity for decomposition of chemical and microbiological pollutants
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Multi-GPU-powered UNRES package for physics-based coarse-grained simulations of structure, dynamics, and thermodynamics of protein systems at biological size- and timescales
PublikacjaCoarse-grained models are nowadays extensively used in biomolecular simulations owing to the tremendous extension of size- and time-scale of simulations. The physics-based UNRES (UNited RESidue) model of proteins developed in our laboratory has only two interaction sites per amino-acid residue (united peptide groups and united side chains) and implicit solvent. However, owing to rigorous physics-based derivation, which enabled...
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Electroactive polymer/graphene oxide nanostructured composites; evidence for direct chemical interactions between PEDOT and GOx
PublikacjaThis work concerns electrochemical synthesis of nanocomposites consisting of conducting polymer and reduced graphene oxide (rGOx) as electrode materials for supercapacitors. The electrosynthesis was performed in an aqueous solution of the 3,4-ethylenedioxytiophene (EDOT) monomer and graphene oxide (GOx) without supporting electrolyte. The amount of GOx was optimized to obtain the best electrochemical performance of the nanocomposite...
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Chemical composition, antioxidant and anticancer effects of the seeds and leaves and indigo (polygonum tinctorium Ait.) Plant
PublikacjaSeeds and leaves of indigo (Polygonum tinctorium Ait.) plant were investigated and compared with another medicinal plant named prolipid for their properties such as chemical composition, antioxidant, and anticancer effects by Fourier transform infrared, three-dimensional fluorescence spectroscopy, and electrospray ionization-MS in negative mode. It was found that polyphenols, flavonoids, and flavanols were significantly higher...
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The Influence of the Chemical Composition of Selected Waste Materials from the Production of Copper on the Final Environmental Assessment
PublikacjaThis article presents qualitative and quantitative analysis of the waste produced by KGHM Polska Miedź. The waste has been analyzed according to its chemical composition and balanced in order to be reused and recycled. Special attention has been paid to mining industries producing the biggest amount of waste and ore enrichment businesses generating waste, which isn’t reused nowadays. Laboratory reseach has been conducted on floatation...
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Chemical composition of tellurium oxides thin films deposited by magnetron sputtering method
Dane BadawczeThin films were prepared by radio frequency reactive magnetron sputtering technique. Metallic Te target was sputtered for about 45 min in argon-oxygen atmosphere what resulted in 300 nm film thickness deposition. The pressure in the chamber was below 0.2 Pa and substrate was heated at 200 °C. The distance between sputtered target and the Corning 1737...
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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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Determination of Chemical Diffusion Coefficient of Lithium Ions in Ceramics Derived from Pyrolysed Poly(1,2-dimethylsilazane) and Starch
PublikacjaThe apparent chemical diffusion coefficient Li+ (DappLI+) in pyrolysed poly(1,2-dimethylsilazane)/starch (PSN/S) (weight ratio: 30/70) ceramic anode composite is determined by galvanostatic intermittent titration technique (GITT). The electrode material composition is C6.00N0.14H0.47O0.12Si0.13. The calculated values of DappLI+, depend on the applied potential, vary from 10-14 to 10-9 [cm2/s]. The diffusion coefficient of lithium...
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The Specific Nature of Chemical Composition of Water from Volcanic Lakes Based on Bali Case Study
PublikacjaThe research area was localized in the Indonesian Archipelago, at the latitude of eight and nine degrees S on the one of the Lesser Sunda group island provinces, Bali (563,3 km2). Two massive calderas (Mount Batur 1717 m above sea level.; Mount Sangiyang 2093 m above sea level) are one of the most prominent landforms in the chain of volcanic mountain ranges of the Bali Island. Lake Batur (17,18 km2) and Batur Spring (which are...
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The Chemical and Biological Properties of Nanohydroxyapatite Coatings with Antibacterial Nanometals, Obtained in the Electrophoretic Process on the Ti13Zr13Nb Alloy
PublikacjaThe risk of an early inflammation after implantation surgery of titanium implants has caused the development of different antimicrobial measures. The present research is aimed at characterizing the effects of nanosilver and nanocopper dispersed in the nanohydroxyapatite coatings, deposited on the Ti13Zr13Nb alloy, and on the chemical and biological properties of the coatings.The one-stage deposition process was performed by the...
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Ionization of tocopherols and tocotrienols in atmospheric pressure chemical ionization
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The Influence of Waste Expanded Perlite on Chemical Durability of Mortars
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Chemical Composition and Antimicrobial Activity of New Honey Varietals
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Chemical Hand Warmers in Protective Gloves: Design and Usage
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New materials and technologies used in chemical equipment design
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Chemical instability of the cobalt oxyhydrate superconductor under ambientconditions.
PublikacjaPrzedstawiono badania dyfrakcyjne i termograwimetryczne uwodnionego, sodowo-kobaltowego tlenku nadprzewodzącego: NaxCoO2 yH2O (y=1.4). Materiał ten jest niestabilny już w temperaturze pokojowej i przechodzi w nowo odkrytą fazę = 0.6.
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Mechanical properties of dissimilar welded joints for chemical tankers
PublikacjaArtykuł przedstawia właściwości mechaniczne złączy różnoimiennych stali typu duplex oraz austenitycznej typu 316L otrzymanych za pomocą spawania automatycznego łukiem krytym. Wykazano możliwość wykorzystania wysokowydajnej metody SAW w miejsce dotychczas stosowanych metod GTAW i GMAW do spawania blach zbiorników statków do przewozu chemikaliów. Pomimo obawy uzyskania nieodpowiednich struktur złączy okazało się, że spawanie stali...
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Chemical structures and physical properties of cured segmental polyurethanes
PublikacjaPrzedmiotem badań były poliuretany (PUR) segmentowe otrzymywane w dwuetapowej syntezie oligomerycznego α,ω-dihydroksy(adypinianu etylenowo-butylenowego) oraz dwóch różnych aromatycznych diizocyjanianów: 4,4'-diizocyjanianu difenylenometanu (MDI) albo MDI modyfikowanego diizocyjanianem karbodiimidu. Na etapie przedłużania łańcucha, oprócz typowo używanego do tego celu 1,4-butanodiolu, stosowano triol - 1,3-dihydroksy-2-(hydroksymetyleno)propan...
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The influence of glycols on thermal stability and chemical structure of glycolysates
PublikacjaW pracy omówiono wpływ glikoli (etano-1,2-diolu - heksano-1,6-diolu) na właściwości termiczne oraz budowę chemiczną glikolizatów. Analizy przeprowadzono dla półproduktów wytworzonych w jednym stosunku masowym odpadowego poliuretanu do glikolu wynoszącego 10:1.
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Chemical reactivity and antimicrobial activity of N-substituted maleimides
PublikacjaZsyntezowano kilkanaście N-podstawionych maleimidów, zawierających w swojej strukturze podstawniki o różnej wielkości i polarności.Maleimidy o charakterze obojętnym wykazywały silny efekt przeciwgrzybowy; ich aktywność przeciwbakteryjna była zróżnicowana. Niską aktywność przeciwbakteryjną, ale wysoką aktywność cytostatyczną stwierdzono dla maleimidów o charakterze zasadowym. Reaktywność chemiczna i lipofilowość miały wpływ na aktywność...
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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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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublikacjaThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
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Effects Induced by the Temperature and Chemical Environment on the Fluorescence of Water-Soluble Gold Nanoparticles Functionalized with a Perylene-Derivative Dye
PublikacjaWe developed a fluorescent molecular probe based on gold nanoparticles functionalized with N,N′-bis(2-(1-piperazino)ethyl)-3,4,9,10-perylenetetracarboxylic acid diimide dihydrochloride, and these probes exhibit potential for applications in microscopic thermometry. The intensity of fluorescence was affected by changes in temperature. Chemical environments, such as different buffers with the same pH, also resulted in different fluorescence...
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Chemical structures, rheological and physical properties of biopolyols prepared via solvothermal liquefaction of Enteromorpha and Zostera marina biomass
PublikacjaIn this work, liquefied biomass from the Baltic Sea was used for the preparation of rigid polyurethane (PUR) foams. The biomass contained 10 wt% of Enteromorpha macroalgae and 90 wt% of Zostera marina seagrass characterized by a high content of cellulose. The influence of time, temperature and the type of solvent on the efficiency of the liquefaction process and properties of biopolyols was determined. Obtained materials were analyzed...
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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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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublikacjaSolubility 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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Review of Recent Advancement on Nature/Bio-inspired Antenna Designs
PublikacjaThis article presents an extensive examination of antennas rooted in nature and biology, showcasing their remarkable performance across a wide spectrum of frequencies—from microwave to terahertz. The limitations of traditional antenna design have become increasingly evident in the face of burgeoning demands for novel communication technologies. Conventional analytical-equation-based approaches struggle to deliver the combined performance...
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublikacjaOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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Anna Zielińska-Jurek prof. dr hab. inż.
OsobyResearch work on photocatalysis by Prof. Anna Zielinska-Jurek started in 2006 at Gdansk University of Technology (Poland), including 3-month research stay at Hokkaido University, Training School “Environmental Applications of TiO2 Photocatalysis” at the University of Oulu in Finland granted by COST Program and Training School “NanoBiophotonics” at the Beckmann Institute, Urbana-Champaign in the USA granted by University of Illinois....
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Chemical composition of La-Sr-Ce-Ni-Ti ceramics material measured by XPS method
Dane BadawczeLa-Sr-Ce-Ni-Ti (LSCNT) based ceramics sample was manufactured by standard solid state reaction.Prepared powder was pressed into pilled and sintered in a furnace in air atmosphere for 10h. Annealing temperature was 1200 Celsius degree. To calculate chemical composition and determine valence states of the elements, X-Ray photoemission spectroscopy (XPS)...
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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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Amperometric sensing of chemical oxygen demand at glassy carbon and silicon electrodes modified with boron-doped diamond
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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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Ultralow lasing thresholds of VCSEL-type resonators with periodically structured quantum wells
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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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Analysis of quantum cutting in aluminosilicate glass co-doped with Yb3+/Eu3+ions
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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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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublikacjaACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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