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Search results for: QUANTUM CHEMICAL SIMULATIONS
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Chemical surface etching methods for ground tire rubber as sustainable approach for environmentally-friendly composites development– a review
PublicationGround tire rubber (GTR) has been used as a sustainable low-cost modifier in various composites. However, due to the hydrophobic nature of GTR, it is in compatible with most matrices and results in deterioration in both mechanical and physical properties of composites. This necessitates pre-modification of the powdered rubber to improve the interfacial bonding at the rubber-matric interface. The most common GTR modification research...
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Electrical Simulations of the SIS100 Superconducting Dipole and Quadrupole Circuits: Transients, Earthing and Failure Modes
PublicationThe 100 Tm superconducting synchrotron SIS100 is the main accelerator of the international Facility for Antiproton and Ion Research (FAIR) currently under advanced construction in Darmstadt, Germany. The SIS100 dipole circuit which creates the magnetic field required to bend the beam, consists of 108 dipoles distributed over six arc sections of the ring. The magnetic field for the beam focusing is generated by three individual...
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Application of Thermo-chemical Technologies for Conversion of Associated Gas in Diesel-Gas Turbine Installations for Oil and Gas Floating Units
PublicationThe paper considers the issue of thermo-chemical recovery of engine’s waste heat and its further use for steam conversion of the associated gas for oil and gas floating units. The characteristics of the associated gas are presented, and problems of its application in dual-fuel medium-speed internal combustion engines are discussed. Various variants of combined diesel-gas turbine power plant with thermo-chemical heat recovery are...
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A new look at two polymorphic crystal structures of dibenzoylmethane: relationship between the crystal packing and the hydrogen atom position revealed by quantum chemistry and quantum crystallography methods
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The impact of sediment, fresh and marine water on the concentration of chemical elements in water of the ice-covered lagoon
PublicationThe common use of chemical elements by man has been contributing to their extraction for centuries. As a consequence, they have been directly or indirectly introduced into the biogeochemical cycle. In the framework of many conventions, mining and processing of elements are currently subject to many restrictions. However, their large load that has already been deposited in the soil and bottom sediments can be remobilised and...
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublicationIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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Formaldehyde detection with chemical gas sensors based on WO3 nanowires decorated with metal nanoparticles under dark conditions and UV light irradiation
PublicationWe report results of formaldehyde gas (CH2O) detection under dark conditions and UV light irradiation with pristine tungsten trioxide nanowires (WO3 NWs) and metal nanoparticles decorated WO3 NWs gas sensing layers. The resistive layers were deposited by one step aerosol assisted chemical vapor deposition (AACVD) on commercial alumina substrates with 10-pair interdigitated platinum electrodes. The elaborated gas sensors, based...
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Application of nonlinearity measures to chemical sensor signals
PublicationSzumy rezystancji sensorów gazu zawierają istotną informację, która może być przedstawiona nie tylko przez ich gęstość widmową mocy. Analiza tych szumów za pomocą różnych miar nieliniowości może prowadzić do znacznego wzrostu selektywności i czułości czujników gazu. Stwierdzono, że dla dostępnych na rynku czujników gazu zastosowanie funkcji bispektrum dostarcza dodatkowej informacji, potrzebnej do detekcji różnych gazów. Analizując...
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POULTRY MANURE AS A SUBSTRATE FOR AGRICULTURE AND THE CHEMICAL INDUSTRY
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Chemical fingerprint ofPotentillaspecies by using HPTLC method
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Fluorescence Measurements for chemical optical sensor of cobalt
PublicationW pracy zaproponowano i opisano optoelektroniczny fluorescencyjny sensor do pomiaru stężenia kobaltu w wodzie.
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Chemical, biological and functional aspects of food lipids
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Review of ionic liquids applications in chemical processes
PublicationCiecze jonowe stały się obiektem zainteresowania naukowców. Składają się one z dużego organicznego kationu i małego anionu. Modyfikacje kationu i anionu pozwalają na dostosowanie ich właściwości do aktualnych potrzeb. Rozpuszczają one szerokie spektrum związków organicznych i nieorganicznych związków. Mogą zatem z powodzeniem zastąpić dotychczas stosowane tradycyjne rozpuszczalniki. Znajdują zastosowanie jako medium reakcyjne,...
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On the joint time-frequency characteristics of chemical oscillations
PublicationZaprezentowano rezultaty analizy czasowo-częstotliwościowej rejestrów potencjałowych oscylacyjnej reakcji Biełousowa-Żabotyńskiego (BŻ). Wybraną reprezentację czasowo-częstotliwościową w postaci algorytmu STFT zastosowano do analizy typowych przebiegów reakcji BŻ, prowadzonej w układzie zamkniętym. Zaprezentowano spektrogramy STFT ukazujące czasowo-częstotliwościową strukturę oscylacji regularnych, mieszanych i chaotycznych. Na...
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Synthesis of carbon nanotubes via chemical vapor deposition by using rareearth metals as catalysts
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UNRES-GPU for Physics-Based Coarse-Grained Simulations of Protein Systems at Biological Time- and Size-Scales
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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Communication and Load Balancing Optimization for Finite Element Electromagnetic Simulations Using Multi-GPU Workstation
PublicationThis paper considers a method for accelerating finite-element simulations of electromagnetic problems on a workstation using graphics processing units (GPUs). The focus is on finite-element formulations using higher order elements and tetrahedral meshes that lead to sparse matrices too large to be dealt with on a typical workstation using direct methods. We discuss the problem of rapid matrix generation and assembly, as well as...
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Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublicationEmrE is a bacterial transporter protein that forms an anti-parallel homodimer with four transmembrane helices in each monomer. EmrE transports positively charged aromatic compounds, such as TPP+ and its derivatives. We performed molecular dynamics (MD) simulations of EmrE in complex with TPP+, MeTPP+, and MBTPP+ embedded in a membrane. The detailed molecular properties and interactions were analysed for all EmrE-ligand complexes....
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Consequences of New Approach of Chemical Stability Tests of Active Pharmaceutical Ingredients (APIs)
PublicationThere is a great need of broaden look on stability tests of active pharmaceuticalingredients (APIs) in comparison with current requirements contained in pharmacopeia.By usage of many modern analytical methods the conception of monitoring the changesof APIs during initial stage of their exposure to harmful factors has been developed. Newknowledge must be acquired in terms of identification of each degradation...
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Two-step Conversion of Crude Glycerol Generated by Biodiesel Production into Biopolyols: Synthesis, Structural and Physical Chemical Characterization
PublicationIn this work biopolyols were synthesized via two-step process from crude glycerol and castor oil. For better evaluation of analyzed process, the impact of its time and temperature on the structure and properties of biopolyols was determined. Obtained results fully justified conducting of synthesis in two steps. Prepared materials were characterized by hydroxyl value and water content comparable to polyols industrially applied in...
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Static electric and magnetic multipole susceptibilities for Dirac one-electron atoms in the ground state
PublicationWe present tabulated data for several families of static electric and magnetic multipole susceptibilities for hydrogenic atoms with nuclear charge numbers from the range $1\leq Z\leq137$. Atomic nuclei are assumed to be point-like and spinless. The susceptibilities considered include the multipole electric polarizabilities $\alpha_{\mathrm{E}L\to\mathrm{E}L}$ and magnetizabilities (magnetic susceptibilities) $\chi_{\mathrm{M}L\to\mathrm{M}L}$...
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A Series of Novel 3D Coordination Polymers Based on the Quinoline-2,4-dicarboxylate Building Block and Lanthanide(III) Ions—Temperature Dependence Investigations
PublicationA series of novel 3D coordination polymers [Ln2(Qdca)3(H2O)x]yH2O (x = 3 or 4, y = 0–4) assembled from selected lanthanide ions (Ln(III) = Nd, Eu, Tb, and Er) and a non-explored quinoline- 2,4-dicarboxylate building block (Qdca2 = C11H5NO4 2) were prepared under hydrothermal conditions at temperatures of 100, 120, and 150 C. Generally, an increase in synthesis temperature resulted in structural transformations and the formation...
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublicationMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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Magnetic field mapping along a NV-rich nanodiamond-doped fiber
PublicationIntegration of NV−-rich diamond with optical fibers enables guiding quantum information on the spin state of the NV− color center. Diamond-functionalized optical fiber sensors have been demonstrated with impressive sub-nanotesla magnetic field sensitivities over localized magnetic field sources, but their potential for distributed sensing remains unexplored. The volumetric incorporation of diamonds into the optical fiber core allows...
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Photoresponsive Amide-Based Derivatives of Azobenzene-4,4′-Dicarboxylic Acid—Experimental and Theoretical Studies
PublicationAzobenzene derivatives are one of the most important molecular switches for biological and material science applications. Although these systems represent a well-known group of compounds, there remains a need to identify the factors influencing their photochemical properties in order to design azobenzene-based technologies in a rational way. In this contribution, we describe the synthesis and characterization of two novel amides...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublicationThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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Synergistic effects of low-/medium-vacuum carbonization on physico-chemical properties and stability characteristics of biochars
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Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain
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LS-DYNA simulations of the impacts of a 38-ton Heavy Goods Vehicle into a road cable barrier
PublicationNowadays, more and more attention is being paid to safety on roads and motorways. It is due to the continuous development of road and motorway network and a significant increase of the number of vehicles on roads. To meet the expectations of improving road safety in Poland, the Road Innovations Development (RID) research programme was implemented in 2016. The aim of the RID 3A - Road Safety Equipment (RoSE) project is a comprehensive...
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Green thermoplastic poly(ether-urethane)s – synthesis, chemical structure and selected properties investigation
PublicationThis work aimed to characterize the effect of the monomers chemical structure on the selected properties of the green thermoplastic poly(ether-urethane)s. During synthesis two types of polyether biopolyols, 4,4′-diphenylmethane diisocyanate and bio-based 1,3-propanediol were employed. Materials were synthesized with the use of two step method and two different prepolymers, which were mixed together in equimolar quantities. Obtained...
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Prediction of cast-in-place concrete strength of the extradosed bridge deck based on temperature monitoring and numerical simulations
PublicationThe work is devoted to the implementation of a monitoring system for high performance concrete embedded in the span of an extradosed bridge deck using a modified maturity method augmented by numerical simulations conducted by the authors’ FEM code. The paper presents all research stages of bridge construction and considers the conclusions drawn from the results of laboratory tests, field measurements, and numerical calculations....
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Thermo-Chemical Decomposition Study of Polyurethane Elastomer Through Glycerolysis Route with Using Crude and Refined Glycerine as a Transesterification Agent
PublicationDue to the increasing amount of polyurethane waste, chemical recycling of these materials is a topic of growing interest for many researchers. The primary pur- pose of polyurethane feedstock recycling is to recover the starting polyol. In this study glycerolysis using glycerine from two sources and two purity grades is proposed as a method of chemical recycling. The main effort of this paper focuses on the employment of commercial...
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Cost‐efficient performance‐driven modelling of multi‐band antennas by variable‐fidelity electromagnetic simulations and customized space mapping
PublicationElectromagnetic (EM) simulations have become an indispensable tool in the design of contemporary antennas. EM‐driven tasks, for example, parametric optimization, entail considerable computational efforts, which may be reduced by employing surrogate models. Yet, data‐driven modelling of antenna characteristics is largely hindered by the curse of dimensionality. This may be addressed using the recently reported domain‐confinement...
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublicationChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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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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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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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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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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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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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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Simulations of impact force spectrum for earthquake-induced structural pounding.
PublicationCelem 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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Cation diffusion coefficients in CuAgI via molecular dynamics simulations
PublicationPraca 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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Numerical heat transfer model in skin burn depth simulations
PublicationW artykule przedstawiono numeryczny model wymiany ciepła zachodzącej w tkance skórnej . Wyniki symulacji na modelu zostały porównane z wynikami pomiarów In vivo na zwierzętach.
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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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Polymerization and Structure of Opposing Polymer Brushes Studied by Computer Simulations
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OpenGL accelerated method of the material matrix generation for FDTD simulations
PublicationThis 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
PublicationOptimization 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 Laser and Hybrid S700MC T-Joint Welding
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