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Search results for: QUANTUM CHEMICAL SIMULATIONS
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Electromagnetic Simulations with 3D FEM and Intel Optane Persistent Memory
PublicationAbstract—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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FE-simulations of size effects in granular and quasi-brittle materials
PublicationW 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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Numerical simulations of granular material flow in silos with and without insert
PublicationArtykuł 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
PublicationW 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 direct and simple shearing within a polar hypoplasticity
PublicationW 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.
PublicationW 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
PublicationW 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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Simulations of the Behavior of Granular Bodies Using the Discrete Element Approach
PublicationZachowanie 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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Fast tolerance-aware design optimization of miniaturized microstrip couplers using variable-fidelity EM simulations and re-sponse features
PublicationManufacturing tolerances and other types of uncertainties may considerably affect operation and performance of microwave components and systems. Quantification of these effects is therefore an important part of the design process. It is even more important to obtain designs whose sensitivity to parameter deviations is reduced as much as possible. All of these require statistical analysis carried out at the level of electromagnetic...
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Adolfo Poma
PeopleI am the group leader of the computational modelling of biomolecules divison at the institute of Fundamental Technological Research Polish Academy of Sciences in Poland. My group was hosted between 2021-2022 by International Centre for Research on Innovative Bio-based Materials (ICRI-BioM). In 2008, I got a Master degree in computational physics from the State University of Campinas, Brazil. Then I moved to Germany and under the...
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Rheological characteristics of oligomeric semiproducts gained via chemical degradation of polyurethane foam using crude glycerin in the presence of different catalysts
PublicationPolyurethane (PU) recycling is a topic of growing interest due to the increasing amount of polyurethane waste. The main purpose of polyurethane chemical recycling is to recover the starting polyol. In this study, a method of polyurethane thermochemical recycling, glycerolysis by means of crude glycerin, is proposed. This work presents a comparative study of commercial catalysts used in order to accelerate the decomposition process,...
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Pareto Task Assignments by an Adaptive Quantum-based Evolutionary Algorithm AQMEA
PublicationW pracy scharakteryzowano state_of_the_art w zakresie kwantowych algorytmów ewolucyjnych. Scharakteryzowano zasady efektywnego projektowania tej klasy algorytmów genetycznych. Podano wyniki uzyskane za pomocą kwantowego algorytmu ewolucyjnego AQMEA w zakresie wyznaczanie przydziałów zadań optymalnych w sensie Pareto.
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Characteristic equations for the lasing modes of infinite periodic chain of quantum wires
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Low-threshold lasing eigenmodes of an infinite periodic chain of quantum wires
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Electronic correlations in coherent transport through a two quantum dot system
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Natural carbon-based quantum dots and their applications in drug delivery: A review
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Measurement and analysis of absolute quantum yield of Rhodamine B doped PMMA
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Temperature-driven single-valley Dirac fermions in HgTe quantum wells
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Quantum information isomorphism: Beyond the dilemma of the Scylla of ontology and the Charybdis of instrumentalism.
PublicationZaprezentowano koncepcję izomorfizmu kwantowej informacji, zgodnie z którym kwantowy opis natury jest izomorficzny z samą naturą.
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A Subspace-Splitting Moment-Matching Model-Order Reduction Technique for Fast Wideband FEM Simulations of Microwave Structures
PublicationThis 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
PublicationThe 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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CLASSICAL AND QUANTUM GRAVITY
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npj Quantum Materials
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Chemical and structural studies of screen-printed carbon electrodes (SPCE) with boron-doped diamond foils
Open Research DataThis dataset contains chemical analyses and structural studies by XPS and Raman spectroscopy, carried out for SPCE containing boron-doped diamond BDD foils done with scanning electron microscope. Different points for XPS analysis mark different electrode spots: A) working electrode, B) reference electrode, C) counter electrode, D) pads.
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Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies
PublicationThe 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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Currently Commercially Available Chemical Sensors Employed for Detection of Volatile Organic Compounds in Outdoor and Indoor Air
PublicationThe paper presents principle of operation and design of the most popular chemical sensors for measurement of volatile organic compounds (VOCs) in outdoor and indoor air. It describes the sensors for evaluation of explosion risk including pellistors and IR-absorption sensors as well as the sensors for detection of toxic compounds such as electrochemical (amperometric), photoionization and semiconductor with solid electrolyte ones....
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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
PublicationPrecise 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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Chemical, Physical, and Mechanical Properties of 95-Year-Old Concrete Built-In Arch Bridge
PublicationThis 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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Morphometric parameters of the Renardbreen as important factors determining the spatial distribution of chemical compounds on the glacier surface (Bellsund, Svalbard)
PublicationThis 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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Multi-GPU-powered UNRES package for physics-based coarse-grained simulations of structure, dynamics, and thermodynamics of protein systems at biological size- and timescales
PublicationCoarse-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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Effect of bio-based components on the chemical structure, thermal stability and mechanical properties of green thermoplastic polyurethane elastomers
PublicationIt 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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Electroactive polymer/graphene oxide nanostructured composites; evidence for direct chemical interactions between PEDOT and GOx
PublicationThis 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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A comparative study of thyme ( Thymus vulgaris L.) essential oils and thymol – differences in chemical composition and cytotoxicity
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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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Chemical composition, antioxidant and anticancer effects of the seeds and leaves and indigo (polygonum tinctorium Ait.) Plant
PublicationSeeds 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
PublicationThis 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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Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations
PublicationThe 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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Anna Zielińska-Jurek prof. dr hab. inż.
People2018 DSc in technical sciences in the field of chemical technology Chemical Faculty, Gdansk University of Technology, Title: “Functionalized titanium(IV) oxide as a photocatalyst for environmental purification” 2011 Ph. D. in technical sciences in the field of chemical technology Chemical Faculty, Gdansk University of Technology, Title of the dissertation:...
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Determination of Chemical Diffusion Coefficient of Lithium Ions in Ceramics Derived from Pyrolysed Poly(1,2-dimethylsilazane) and Starch
PublicationThe 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
PublicationThe 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
PublicationThe 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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NUMERICAL SIMULATIONS OF HONING PROCESS OF THIN WALL CYLINDER LINERS, WITH CONSTANT AND WITH VARIABLE THICKNESS OF WALL OF HONED PARTS
PublicationNumerical 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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The influence of glycols on thermal stability and chemical structure of glycolysates
PublicationW 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 structures and physical properties of cured segmental polyurethanes
PublicationPrzedmiotem 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 Waste Expanded Perlite on Chemical Durability of Mortars
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Chemical reactivity and antimicrobial activity of N-substituted maleimides
PublicationZsyntezowano 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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New materials and technologies used in chemical equipment design
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Ionization of tocopherols and tocotrienols in atmospheric pressure chemical ionization
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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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