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Wyniki wyszukiwania dla: QUANTUM CHEMISTRY SIMULATIONS
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Probing the structure of quantum mechanics
PublikacjaWstęp do problemów dotyczących struktury mechaniki kwantowej, a w szczegółności związanych z jej nieliniowością, nielokalnością, a także problemami aks-jomatyzacji i wykorzystaniem zjawisk kwantowych do budowy komuterów.
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Green analytical chemistry in sample preparation for determination of trace organic pollutants
PublikacjaW pracy przedstawiono przyjazne środowisku techniki analityczne, stosowane w celu izolacji i wzbogacania analitów. Ilość używanych rozpuszczalników jest ograniczana przez stosowanie alternatwnych rozpuszczalników, technik bezrozpuszczalnikowych, ekstrakcji wspomaganych czynnikami zewnętrznymi oraz przez wprowadzanie mikrosystemów analitycznych.
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Optical and photocatalytic properties of rare earth metal-modified ZnO quantum dots
PublikacjaA series of novel ZnO quantum dots modified with rare earth metals was successfully prepared by a simple sol-gel approach. The effects of types (Eu, Er, Tb, Yb, Ho, La) and amounts (from 0.09 to 0.45 mmol) of lanthanides on the optical properties, structural characterization and photocatalytic activity of ZnO/RE QDs were systematically investigated. The X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform...
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Subadditivity of the minimum output entropy and superactivation of the classical capacity of quantum multiple access channels
PublikacjaWe study subadditivity of the minimum output entropy (Hmin) of quantum multiple access channels (MACs). We provide an example of violation of the additivity theorem for Hmin known in classical information theory. Our result is based on a fundamental property of MACs, i.e., independence of each sender. The channels used in the example can be constructed explicitly. On the basis of subadditivity of Hmin we also provide an example...
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MOLECULAR SIMULATIONS OF NEOCARZINOSTATIN CHROMOPHORE RELEASE MECHANISM
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Sensitivity of entanglement decay of quantum-dot spin qubits to the external magnetic field
PublikacjaWe study the decay of entanglement of quantum-dot electron-spin qubits under hyperfine-interaction-mediated decoherence.We show that two-qubit entanglement of a single entangled initial state may exhibit decay characteristic of two disentanglement regimes in a single sample, when the externalmagnetic field is changed. The transition is manifested by the suppression of time-dependent entanglement oscillations which are superimposed...
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Low-energy positron scattering from gas-phase tetrahydrofuran: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaIn this paper we report new quantum calculations of the dynamics for low-energy positrons interacting with gaseous molecules of tetrahydrofuran. The new quantum scattering cross sections are differential and integral cross sections at collision energies between 1.0 and 25.0 eV and include a careful treatment of the additional effects on the scattering process brought about by the permanent dipole moment of the target molecule....
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HETEROATOM CHEMISTRY
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Rainwater chemistry composition in Bellsund: Sources of elements and deposition discrepancies in the coastal area (SW Spitsbergen, Svalbard)
PublikacjaDiscrepancies in rainfall chemistry in Bellsund were found to be influenced by the orographic barrier and related to the variability in the inflow of air masses as well as to the distance of sampling sites from the sea and thus the extent of sea spray impact. This study covers measurements of rainfall (P) and air temperature (T), physicochemical parameters (pH, specific electrolytic conductivity (SEC), major ions (Cl , NO3 , SO4...
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The chemistry, properties and performance of flame-retardant rubber composites: Collecting, analyzing, categorizing, machine learning modeling, and visualizing
PublikacjaRubbers combine the flexibility with mechanical strength, supporting myriad applications, but suffer from inherent flammability. Formulation and production of flame-retardant rubber composites (FRRCs) have intensively been practiced over years, but not comprehensively reviewed. This necessity has outlined collecting, analyzing, screening, classifying, and interpreting the literature with the aim of classifying the FRRCs. We quantified...
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Improvement of ships seakeeping performance by application of the full-scale cfd simulations
PublikacjaThe ship’s fuel economy is increasingly important. The paper presents the effect of redesigning a case study ship for increasing seakeeping performance. Selected wave parameters reflect very difficult operational conditions existing on the North Sea and the Baltic Sea. The analyzed variants of a case study ship represent the latest developments of modern hull forms. The concepts similar to V-shaped bulbous bow, X-bow, X-aft, B-bow...
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Long‐time scale simulations of virus‐like particles from three human‐norovirus strains
PublikacjaThe 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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Agnieszka Pladzyk dr hab. inż.
OsobyAgnieszka Pladzyk (ur. w Piszu) jest chemikiem, pracownikiem Katedry Chemii Nieorganicznej na Wydziale Chemicznym PG, gdzie zajmuje się projektowaniem, syntezą nowych samoorganizujących się jedno- i wielordzeniowych układów opartych na metalach przejściowych i związkach krzemosiarkowych. Badania te nakierowane są na poszukiwanie nowych prekursorów materiałów funkcjonalnych o właściwościach magnetycznych, luminescencyjnych i katalitycznych. W...
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Simulations of air and water flow in a model dike during overflow experiments
PublikacjaFlow in flood dikes, earth dams, and embankments occurs in variably saturated conditions, with pores of the earth material filled partly with water and partly with air. In routine engineering analysis, the influence of pore air is neglected and the air pressure is assumed equal to atmospheric. In some circumstances, for example, during overtopping of the dike by water, the effect of pore air on water flow and stability of the structure...
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Mixed, quantum-classical description of electron density transfer in the collision process
PublikacjaIn this work, we investigate an ion-atom model describing the time-dependent evolution of electron density during the collision. For a S3+- H system, numerical simulations are based on classical trajectory calculations, and the electron density behaviour is described with the time-dependent Schrödinger equation. We apply the finite difference method to obtain quantitative insights into the charge transfer dynamics, providing detailed...
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Membrane model of human abdominal wall. Simulations vs. in vivo measurements
PublikacjaThe study presents a methodology of defining a numerical model of human abdominal wall based on the experimentally registered data of the abdomen geometry due to variations of the intraabdominal pressure. The abdominal wall is modelled here as a simple homogeneous membrane structure made of linear orthotropic material The displacements registered during the increase of pressure are compared with the re-sults of the model static...
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Highly Visible-Light-Photoactive Heterojunction Based on TiO2 Nanotubes Decorated by Pt Nanoparticles and Bi2S3 Quantum Dots
PublikacjaA heterojunction with excellent visible light response and stability based on titanium dioxide nanotubes (TiO2 NTs), bismuth sulfide quantum dots (Bi2S3 QDs), and platinum nanoparticles (Pt NPs) is proposed. Both Pt NPs (3.0 ± 0.2 nm) and Bi2S3 QDs (3.50 ± 0.20 nm) are well distributed on the (i) top parts, (ii) inner walls, and (iii) outer walls of the TiO2 NTs. Visible-light-induced photoreaction was initialized by excitation...
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Simulations of Shear Zones and Cracks in Engineering Materials Using eXtended Finite Element Method
PublikacjaNumerical simulations of cracks and shear zones in quasi-brittle materials are presented. Extended Finite Element Method is used to describe both cracks and shear zones. In a description of tensile cracks, a Rankine criterion is assumed. A discrete Mohr-Coulomb law is adopted for simulations of shear zones. Results of simple numerical tests: unixial tension, bending and biaxial compression are demonstrated.
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Reduced Graphene Oxide Joins Graphene Oxide To Teach Undergraduate Students Core Chemistry and Nanotechnology Concepts
PublikacjaNovel carbon nanomaterials such as reduced graphene oxide (rGO) and graphene oxide (GO) can be easily incorporated into the undergraduate curriculum to discuss basic chemistry and nanotechnology concepts. This paper describes a laboratory experiment designed to study the differences between GO and rGO regarding their physico-chemical properties (e.g. color, hydrophobicity, type of functional groups, electrical conductivity etc.)....
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublikacjaThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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Surface Chemistry & Experimental Techniques
Kursy Onlinewykłady prowadzone przez prof. G. Jerkiewicza
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Chemistry - Energy Technologies 2022/2023
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Experimental investigations and simulations of the microturbine unit with permanent magnet generator
PublikacjaIn dispersed power generation, low power devices are used for local combined generating of heat end electric power. There are developing concepts of micropower plants with electric generators driven by steam or gas microturbines. The paper presents the results of an experimental investigations of the microturbine set consists of the turbine with partial admission, permanent magnet generator and three phase AC-to-DC rectifier. The...
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Systematic Management of Simulation State for Multi-Branch Simulations in Simulink
PublikacjaSystematic simulation is a technique related and motivated by the formal analysis of hybrid dynamic systems. It combines the exhaustive and conservative nature of traditional model checking with numerical simulation for providing efficient algorithms to manage simulations. Multi-branch simulation is the concept advancing simulation efficiency by reducing the number of state transitions. This paper introduces an approach to implement...
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Selection of Effective HTRA3 Activators Using Combinatorial Chemistry
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Surface chemistry aspects of fluorosurfactants as components in AFFF preparation
PublikacjaZbadano właściwości powierzchniowe fluorowanych surfaktantów anionowych a także roztworów środków pianotwórczych na bazie fluorowanych surfaktantów stosowanych w gaszeniu pożarów substancji ropopochodnych ze szczególnym uwzględnieniem ich zdolności do obniżania napięć międzyfazowych. Wyselekcjonowana para surfaktantów wykazała się wysoką zdolnością obniżania napięć międzyfazowych na granicy faz olej-woda, porównywalną z roztworami...
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Mathematical analysis of the lasing eigenvalue problem for the optical modes in a layered dielectric cavity with a quantum well and distributed Bragg reflectors
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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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Molecular Simulations of Rhodopsin Tetrameter
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Antenna Modeling Using Variable-Fidelity EM Simulations and Constrained Co-Kriging
PublikacjaUtilization of fast surrogate models has become a viable alternative to direct handling of fullwave electromagnetic (EM) simulations in EM-driven design. Their purpose is to alleviate the difficulties related to high computational cost of multiple simulations required by the common numerical procedures such as parametric optimization or uncertainty quantification. Yet, conventional data-driven (or approximation) modeling techniques...
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Marek Czachor prof. dr hab.
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Towards an efficient multi-stage Riemann solver for nuclear physics simulations
PublikacjaRelativistic numerical hydrodynamics is an important tool in high energy nuclear science. However, such simulations are extremely demanding in terms of computing power. This paper focuses on improving the speed of solving the Riemann problem with the MUSTA-FORCE algorithm by employing the CUDA parallel programming model. We also propose a new approach to 3D finite difference algorithms, which employ a GPU that uses surface memory....
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Selection of New Chromogenic Substrates of Serine Proteinases Using Combinatorial Chemistry Methods
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Prediction of ship resistance with the use of Full-scale CFD simulations
PublikacjaIn recent years, the IMO has introduced new regulations to reduce the negative impact of ships on the natural environment. A particularly important step forcing technological innovations is the increasing requirement of ship energy efficiency. It is expressed by the Energy Efficiency Design Index (EEDI). Another important step towards green shipping is rising the required quality of fuel used for propulsion, so called Tier limits....
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Quantum channel capacities: multiparty communication
PublikacjaAnalizowane są różne aspekty wieloużytkownikowej komunikacji kwantowymi kanałami bez pamięci. Uogólnione zostały pewne znane rezultaty dotyczące komunikacji kwantowej w układzie jeden nadawca -jeden odbiorca. W szczególności pokazana została bezużyteczność komunikacji klasycznej ''w przód'' w procesie transmisji informacji kwantowej oraz równoważność definicji regionów pojemności opartych na różnych miarach wierności transmisji:...
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Two examples of Quantum Dynamical Semigroups
PublikacjaThe Hamiltonians of the considered bi-partite systems are of the form $$ H_{S,R} = H_S /times 1_R + Q_{S} /times M_R + 1_S /times H_R $$ Subindex $S$ corresponds to the observed system and $R$ to the reservoir (the enviroment of $S$). Two classes of systems are distinguished: the discrete-continuous...
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Bipartite correlations in quantum resonance states
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Unifying classical and quantum key distillation
PublikacjaPrzypuśćmy, że dwie oddalone od siebie osoby, Alicja i Bob, oraz osoba z nimi niewspółpracująca, Ewa, mają dostęp do systemów kwantowych przygotowanych w stanie rho_ABE. Ponadto Alicja i Bob mogą używać lokalnych operacji i uwiarygodnionej komunikacji publicznej. Celem Alicji i Boba jest ustanowienie klucza, który nie będzie znany Ewie. Nasze badania inicjują podejście do wspomnianego zagadnienia oparte na unifikacji dwóch standardowych...
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Macroscopic models for quantum systems and computers
PublikacjaOpisano układy makroskopowe realizujące dwubitowe operacje kwantowe.
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Eigenchannel method in quantum potential scattering.
PublikacjaUogólniono metodę fal cząstkowych na przypadek kwantowego rozpraszania na dowolnym potencjale krótkozasięgowym. Zaprezentowano formalizm ogólny oraz jego zastosowania do cząstek Schrodingera i Duraca.
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TelePOVM - A generalized quantum teleportation scheme.
PublikacjaPokazano, że kwantowa teleportacja jest specjalnym przypadkiem uogólnionej nielokalności EPR.
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Correlation experiments in nonlinear quantum mechanics
PublikacjaPokazano w jaki sposób należy obliczać wieloczasowe i wielocząstkowe funkcje korelacyjne w nieliniowej mechanice kwantowej, aby zagwarantować lokalność formalizmu.
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Comment on ''Quantum Entropy and Special Relativity''
PublikacjaKomentarz na temat publikacji Peresa, Scudo i Terno.
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Future Directions in Quantum Materials Synthesis
PublikacjaThe following sections are included: Introduction The Current State of the Art The Frontiers Exploring the Frontiers Conclusion
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Recent developments and future trends in solid phase microextraction techniques towards green analytical chemistry
PublikacjaSolid phase microextraction find increasing applications in the sample preparation step before chromatographic determination of analytes in samples with a complex composition. These techniques allow for integrating several operations, such as sample collection, extraction, analyte enrichment above the detection limit of a given measuring instrument and the isolation of analytes from sample matrix. In this work the information about...
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In-Out Surface Modification of Halloysite Nanotubes (HNTs) for Excellent Cure of Epoxy: Chemistry and Kinetics Modeling
PublikacjaIn-out surface modification of halloysite nanotubes (HNTs) has been successfully performed by taking advantage of 8-hydroxyquinolines in the lumen of HNTs and precisely synthesized aniline oligomers (AO) of different lengths (tri- and pentamer) anchored on the external surface of the HNTs. Several analyses, including FTIR, H-NMR, TGA, UV-visible spectroscopy, and SEM, were used to establish the nature of the HNTs’ surface engineering....
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The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6
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The assessment of metrological properties of segmental orifice based on simulations and experiments
PublikacjaSegmental orifices are often used to measure flows of heterogeneous mixtures, especially in flow meters in the power industry, for example. The orifice (with module m= 0.25) was installed in a stainless-steel pipe with internal diameter of 50 mm, placed in a hydraulic water system. The research was performed for Reynolds numbers ranging from 9,000 to 17,000. The flow characteristics of this orifice obtained based on simulation...
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Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublikacjaEmrE 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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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublikacjaWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...