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Wyniki wyszukiwania dla: MOLECULAR DYNAMICS
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Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics
Publikacjaabstract = { The scattering cross-sections and corresponding rate coefficients for rotationally inelastic collisions of $^{12}$C$_2$^-$ ($^2 \Sigma_g^+$) with H$_2$ ($^1 \Sigma_g^+$) are presented over a broad range of cold-trap temperatures. They have been calculated using quantum scattering theory that employs a new ab initio potential energy surface. The rate coefficients for the inelastic processes in the anionic partner are...
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Degradation of a nano-cutting tool: an MD simulation
PublikacjaW pracy przedstawiono wyniki symulacji wielokrotnego oddziaływania realistycznie ukształtowanego ostrza tnącego z modelowym, nieskończenie twardym ziarnem, przy zastosowaniu metody dynamiki molekularnej. Ostrze składało się z kilkuset tysięcy atomów metalu fcc, traktowanego za pomocą potencjału Suttona-Chena, przesuwane było ze stałą prędkością 20 m/s. Obserwowane deformacje plastyczne pojawiające się na skutek kontaktu ostrza...
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Correlation between the number of Pro-Ala repeats in the EmrA homologue of Acinetobacter baumannii and resistance to netilmicin, tobramycin, imipenem and ceftazidime
PublikacjaAcinetobacter baumannii coccobacilli are dangerous to patients in intensive care units because of their multidrug resistance to antibiotics, developed mainly in the past decade. This study aimed to examine whether there is a significant correlation between the number of Pro-Ala repeats in the CAP01997 protein, the EmrA homologue of A. baumannii, and resistance to antibiotics. A total of 79 multidrug-resistant A. baumannii strains...
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A Novel Cryptic Clostridial Peptide That Kills Bacteria by a Cell Membrane Permeabilization Mechanism
PublikacjaThis work reports detailed characteristics of the antimicrobial peptide Intestinalin (P30), which is derived from the LysC enzyme of Clostridium intestinale strain URNW. The peptide shows a broader antibacterial spectrum than the parental enzyme, showing potent antimicrobial activity against clinical strains of Gram-positive staphylococci and Gram-negative pathogens and causing between 3.04 ± 0.12 log kill for Pseudomonas aeruginosa...
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Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications
PublikacjaOver the past few years, metal halide perovskite solar cells have made significant advances. Currently, the single-junction perovskite solar cells reach a conversion efficiency of 25.7%. Perovskite solar cells with a wide band gap can also be used as top absorber layers in multi-junction tandem solar cells. We examined the dynamical and thermal stability, electronic structure, and optical features of In2PtX 6 (X = Cl, Br, and I)...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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A BODIPY‐Based Molecular Rotor in Giant Unilamellar Vesicles: A Case Study by Polarization‐Resolved Time‐Resolved Emission and Transient Absorption Spectroscopy
PublikacjaBODIPY and BODIPY-derived systems are widely applied as fluorophores and as probes for viscosity detection in solvents and biological media. Their orientational and rotational dynamics in biological media are thus of vital mechanistic importance and extensively investigated. In this contribution, polarization-resolved confocal microscopy is used to determine the orientation of an amphiphilic BODIPY-cholesterol derivative in homogeneous...
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Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)
PublikacjaIntroduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and efficient for sustained and targeted drug delivery. Nanotubes such as carbon nanotubes (CNT) and boron nitride nanotubes (BNNT) are promising...
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Nonlocal Models of Plates and Shells with Applications in Micro- and Nanomechanics
PublikacjaNowadays, the use of small-scale structures in micro/nanomachines has become more and more widespread. The most important applications of such small-sized parts are in micro-electro-mechanical systems (MEMS) as well as nano-electro-mechanical systems (NEMS) as actuators, sensors, energy harvesters. For example, nanosensors are nanoscale devices that measure physical quantities and convert these to signals that can be detected and...
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Genotyping Techniques for Determining the Diversity of Microorganisms
PublikacjaTyping of microbial pathogens, or identifying bacteria at the strain level, is particularly important for diagnosis, treatment, and epidemiological surveillance of bacterial infections. This is especially the case for bacteria exhibiting high levels of antibiotic resistance or virulence, and those involved in nosocomial or pandemic infections. Strain typing also has applications in studying bacterial population dynamics. The part...
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublikacjaRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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Triplet–Triplet Annihilation Upconverting Liposomes: Mechanistic Insights into the Role of Membranes in Two-Dimensional TTA-UC
PublikacjaTriplet−triplet annihilation upconversion (TTA-UC) implemented in nanoparticle assemblies is of emerging interest in biomedical applications, including in drug delivery and imaging. As it is a bimolecular process, ensuring sufficient mobility of the sensitizer and annihilator to facilitate effective collision in the nanoparticle is key. Liposomes can provide the benefits of two-dimensional confinement and condensed concentration...
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An evaluation and implementation of the regional coupled ice-ocean model of the Baltic Sea
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Extreme bottom velocities induced by wind wave and currents in the Gulf of Gdańsk
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Numerical modeling of hydrodynamics and sediment transport—an integrated approach
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Diurnal variability of atmospheric water vapour, precipitation and cloud top temperature across the global tropics derived from satellite observations and GNSS technique
PublikacjaThe diurnal cycle of convection plays an important role in clouds and water vapour distribution across the global tropics. In this study, we utilize integrated moisture derived from the global navigation satellite system (GNSS), satellite precipitation estimates from TRMM and merged infrared dataset to investigate links between variability in tropospheric moisture, clouds development and precipitation at a diurnal time scale. Over...
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Nonlinear planar modeling of massive taut strings travelled by a force-driven point-mass
PublikacjaThe planar response of horizontal massive taut strings, travelled by a heavy point-mass, either driven by an assigned force, or moving with an assigned law, is studied. A kinematically exact model is derived for the free boundary problem via a variational approach, accounting for the singularity in the slope of the deflected string. Reactive forces exchanged between the point-mass and the string are taken into account via Lagrange...
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Statistical properties of a modified standard map in quantum and classical regimes
PublikacjaWe present a model—a modified standard map. This model has interesting properties that allow quantum–classical correspondences to be studied. For some range of parameters in the classical phase space of this model, there exist large accelerator modes. We can create a family of maps that have large accelerator modes.
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A new open-source software developed for numerical simulations usingdiscrete modeling methods
PublikacjaThe purpose of this work is to present the development of an open-source software based on a discrete description of matter applied to study the behavior of geomaterials. This software uses Object Oriented Programming techniques, and its methodology design uses three different methods, which are the Discrete Element Method (DEM) [F. Donzé, S.A. Magnier, Formulation of a three-dimensional numerical model of brittle behavior, Geophys....
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Mechanics of Micro- and Nano-Size Materials and Structures
PublikacjaNanotechnology knowledge is always looking to expand its boundaries to achieve the mostsignificant benefit to human life and meet the growing needs of today. In this case, we can refer tomicro- and nanosensors in micro/nano-electromechanical systems (MEMS/NEMS). These electricaldevices can detect minimal physical stimuli up to one nanometer in size. Today, micro/nano-sensordevices are widely used in the...
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Rheological Problems of Technical Fabirc
PublikacjaW pracy przedstawiono wyniki identyfikacji modeli Chaboche'a i Schapery dla tkaniny technicznej Panama.
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Methods of material parameters identification for isotropic damage in viscoplastic flow conditions
PublikacjaW pracy zaprezentowano trzy metody identyfikacji parametrów materiałowych dla izotropowego zniszczenia w warunkach lepkoplastycznego płynięcia. Przedstawiono wyniki identyfikacji dla dwóch stopów aluminium, które następnie zweryfikowano porównując wyniki symulacji numerycznych z wynikami eksperymentalnymi.
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On finite element modelling of architectural fabrics for hanging roofs
PublikacjaArtykuł dotyczy modelowania konstytutywnego i identyfikacji parametrów materiałowych dla tkanin technicznych powszechnie stosowanych w konstrukcjach membranowo-cięgnowych. Autorzy przedstawiają krótką charakterystyke modeli stosowanych w opisie zachowania sie tkanin technicznych. Opisano metodę do idetyfikacji nieliniowo-sprężystych właściwości tkanin technicznych. Dodatkowo dokonao porówania wyników z prób jednoosiowego rozciągania...
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Identification of nonlinear viscoelastic properties of the ''Panama'' fabric
PublikacjaTkanina techniczna Panama wytwarzana przez firmę Sattler (Niemcy)wykazuje cechy nieliniowe w tym właściwości lepkosprężyste w czasie testów długoterminowych. Na podstawie jednoosiowych testów płynięcia i regeneracji przeprowadzonych dla pięciu poziomów obciążenia przeprowadzono identyfikacje nieliniowych lepkosprężystych właściwości tkaniny. Do opisu zależności konstytutywnych użyto całkowego modelu Schapery'ego. Zastosowano funkcję...
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Constructional properties of polycarbonate plates for EURO 2012 Gdansk stadium
PublikacjaPrzedstawiono wyniki badań doświadczalnych dla płyt z poliwęglanu litego, które miały zostać wykorzystane jako materiał konstrukcyjno-osłonowy stadionu piłkarskiego na mistrzostwa Euro 2012 w Gdańsku. Zidentyfikowano moduł Younga oraz Poissona, wykonano próby cykliczne oraz pełzania. Właściwości mechaniczne poliwęglanu litego oceniono jako dobre, choć obawy budzą mikrorysy pojawiające się podczas badań w strukturze materiału.
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Identification of inertia, damping and stiffness parameters for low pressure steam turbine framework.
PublikacjaW pracy przedstawiono metodę identyfikacji masy tłumienia i sztywności kadłuba części niskoprężnej turbiny parowej 200MW.
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Symbolic multibody models for digital-twin applications
PublikacjaSymbolic generation of multibody systems equations of motion appeared in the 1980s. In addition to their computational advantage over their numerical counterparts, symbolic models can be very easily and straightforwardly interfaced with a wide range of software environments and hardware devices. These two features place this approach in a pole position to participate and intervene in the design of digital twins for systems such...
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Drivetrain of a Wind Turbine
PublikacjaIn a most commonly met design of a wind turbine the power is transmitted from the rotor to the generator through the system composed of the main shaft, friction connection, multiplying gearbox and a flexible coupling. The driving system comprises almost a complete set of the machine elements being described during machine design lectures and can serve as an interesting illustration...
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Experimental research on technical fabric of the Forest Opera Roof in Sopot
PublikacjaThe experimental analysis of the technical fabric Valmex is presented. The study involves uniaxial tensile, cyclic, rheological and biaxial tests. Some of the main differencies between two types of the analysed material have been identified. Mechanical properties of the textile have been modeled by the viscoelastic standard model with quite good effect.
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Regression points in non-intrusive polynomial chaos expansion method and D-optimal design
PublikacjaThe paper addresses selected issues of uncertainty quantification in the modelling of a system containing surgical mesh used in ventral hernia repair. Uncertainties in the models occur e.g. due to variability of abdominal wall properties among others. In order to include them, a non-intrusive regression-based polynomial chaos expansion method is employed. Its accuracy depends on the choice of regression points. In the study a relation...
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Novel method of estimation of inertial and dissipative parameters of a railway pantograph model
PublikacjaAn increase in electric railway vehicles service velocity requires that correct interaction between the pantograph and the catenary is ensured. This implies the need for developing mathematical models of pantographs and catenaries and determining their parameters. The article presents a method to determine parameters of mechanical joints of a railway pantograph based on analysis of pantograph subassemblies in swinging motion. The...
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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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Quantum-classical calculations of the nanomechanical properties of metals
PublikacjaTradycyjnie symulacje komputerowe układów w skali atomowej prowadzone są przy użyciu klasycznej metody dynamiki molekularnej (MD) bądź kwantowych metod ab initio. Główną wadą ujęcia klasycznego jest jego empiryczna natura, a co za tym idzie - niewielka przenośność, jego prostota natomiast pozwala na przeprowadzanie symulacji układów zawierających miliony atomów. W wyniku zastosowania metod kwantowych otrzymuje się bardziej wiarygodne...
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Role of the sulfur to α-carbon thioether bridges in thurincin H
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Experimental study on earthquake-induced pounding between structural elements made of different building materials
PublikacjaCelem artykułu jest pokazanie wyników dwóch eksperymentów dotyczących zderzeń pomiędzy elementami wykonanymi z różnych materiałów budowlanych, takich jak: stal, beton, drewno i ceramika. Pierwszy z nich polegał na zrzucaniu kul na płaską powierzchnię, drugi dotyczył zderzeń modeli konstrukcji poddanych wymuszeniom sejsmicznym na stole wstrząsowym. Wyniki testów pokazują, iż wpływ materiału elementów kolidujących ze sobą na zachowanie...
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Analytical expression between the impact damping ratio and the coefficient of restitution in the non-linear viscoelastic model of structural pounding
PublikacjaWyniki wcześniejszych badań pokazują, iż nieliniowy model lepko-sprężysty zderzeń konstrukcji budowlanych podczas trzęsień ziemi najdokładniej symuluje siłę zderzenia w czasie kontaktu oraz odpowiedź konstrukcji. Celem niniejszego artykułu jest wyprowadzenie wzoru na zależność pomiędzy liczbą tłumienia zderzenia (parametr wspomnianego modelu) a współczynnikiem odbicia, który jest parametrem często stosowanym i analizowanym w literaturze....
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Two-state dynamics for replicating two-strand systems
PublikacjaDynamika dwustanowa została zastosowana do opisów układów dwuniciowych, analogicznych do DNA.
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MOCS-based optimum design of TMD and FTMD for tall buildings under near-field earthquakes including SSI effects
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Interest rate changes and the cross-section of global equity returns
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Trade competitiveness and the aggregate returns in global stock markets
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Machine learning goes global: Cross-sectional return predictability in international stock markets
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Reverse vaccinology-based prediction of a multi-epitope SARS-CoV-2 vaccine and its tailoring to new coronavirus variants
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Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment
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On thermal stability of topological qubit in Kitaev's 4D model
PublikacjaWe analyse stability of the four-dimensional Kitaev model-a candidate for scalable quantum memory - in finite temperature within the weak coupling Markovian limit. It is shown that, below a critical temperature, certain topological qubit observables X and Z possess relaxation times exponentially long in the size of the system. Their construction involves polynomial in system size algorithm which uses as an input the results of...
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What drives sustainable investing? Adoption determinants of sustainable investing exchange-traded funds in Europe
PublikacjaDespite the growing interest in various topics related to sustainable (ESG) investing, some issues remain understudied, such as the determinants of their utilization at the macro level. This paper contributes to the state of knowledge two-directionally. First, it shows the development of sustainable investing exchange-traded funds (ETFs) in European countries. Second, it traces the significant determinants of adopting sustainable...
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Enhancing seismic performance of steel buildings having semi-rigid connection with infill masonry walls considering soil type effects
PublikacjaUnpreventable constructional defects are the main issues in the case of steel Moment-Resisting Frames (MRFs) that mostly occur in the rigidities of beam-to-column connections. The present article aims to investigate the effects of different rigidities of structures and to propose Infill Masonry Walls (IMWs) as retrofitting strategy for the steel damaged buildings. A fault or failure to meet a certain consideration of the soil type...
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Global value chains, wages, employment and labour production in China: A regional approach
PublikacjaIn this study we analyse the relationship of trade and global value chains (GVCs) to the labour market in 31 Chinese provinces for 25 sectors, by means of a system of structural equations. We firstly distinguish between provincial value chains (PVCs) and interprovincial value chains (PRVCs) in order to outline their distribution and evolution over time. Then, we investigate to what extent participation in GVCs, PVCs and PRVCs –...
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Local fixed point indices of iterations of planar maps
PublikacjaW artykule podana zostaje postać indeksów iteracji dla pewnej klasy odwzorowań planarnych. Podstawowymi narzędziami stosowanym w pracy są liczba Nielsena i indeks Conleya.
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A Strategy to Locate Fixed Points and Global Perturbations of ODE’s: Mixing Topology with Metric Conditions
PublikacjaIn this paper we discuss a topological treatment for the planar system z' = f (t, z) + g(t, z) where f and g are T -periodic in time and g(t, z) is bounded. Namely, we study the effect of g(t, z) in two different frameworks: isochronous centers and time periodic systems having subharmonics. The main tool employed in the proofs consists of a topological strategy to locate fixed points in the class of orientation preserving embedding...
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Decoherence-free communication over multiaccess quantum channels
PublikacjaIn this paper we consider decoherence-free communication over multiple access and k-user quantum channels. First, we concentrate on a hermitian unitary noise model U for a two-access bi-unitary channel and show that in this case a decoherence-free code exists if the space of Schmidt matrices of an eigensubspace of U exhibits certain properties of decomposability. Then, we show that our technique is also applicable for generic random unitary...