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Search results for: molecular-dynamics
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Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)
PublicationIntroduction: 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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Rotation Triggers Nucleotide-Independent Conformational Transition of the Empty β Subunit of F1-ATPase
PublicationF1-ATPase (F1) is the catalytic portion of ATP synthase, a rotary motor protein that couples proton gradients to ATP synthesis. Driven by a proton flux, the F1 asymmetric γ subunit undergoes a stepwise rotation inside the α3β3 headpiece and causes the β subunits’ binding sites to cycle between states of different affinity for nucleotides. These concerted transitions drive the synthesis of ATP from ADP and phosphate. Here, we study...
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Nonlocal Models of Plates and Shells with Applications in Micro- and Nanomechanics
PublicationNowadays, 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
PublicationTyping 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
PublicationRadiotherapy 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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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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An evaluation and implementation of the regional coupled ice-ocean model of the Baltic Sea
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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
PublicationThe 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
PublicationThe 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
PublicationWe 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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Mechanics of Micro- and Nano-Size Materials and Structures
PublicationNanotechnology 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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A new open-source software developed for numerical simulations usingdiscrete modeling methods
PublicationThe 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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On finite element modelling of architectural fabrics for hanging roofs
PublicationArtykuł 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
PublicationTkanina 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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Experimental research on technical fabric of the Forest Opera Roof in Sopot
PublicationThe 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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Constructional properties of polycarbonate plates for EURO 2012 Gdansk stadium
PublicationPrzedstawiono 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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Rheological Problems of Technical Fabirc
PublicationW 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
PublicationW 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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Identification of inertia, damping and stiffness parameters for low pressure steam turbine framework.
PublicationW 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
PublicationSymbolic 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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Novel method of estimation of inertial and dissipative parameters of a railway pantograph model
PublicationAn 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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Regression points in non-intrusive polynomial chaos expansion method and D-optimal design
PublicationThe 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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Drivetrain of a Wind Turbine
PublicationIn 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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Mixed, quantum-classical description of electron density transfer in the collision process
PublicationIn 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
PublicationTradycyjnie 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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Experimental study on earthquake-induced pounding between structural elements made of different building materials
PublicationCelem 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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Reverse vaccinology-based prediction of a multi-epitope SARS-CoV-2 vaccine and its tailoring to new coronavirus variants
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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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Role of the sulfur to α-carbon thioether bridges in thurincin H
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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
PublicationWyniki 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
PublicationDynamika dwustanowa została zastosowana do opisów układów dwuniciowych, analogicznych do DNA.
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Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment
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Decoherence-free communication over multiaccess quantum channels
PublicationIn 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...
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A Strategy to Locate Fixed Points and Global Perturbations of ODE’s: Mixing Topology with Metric Conditions
PublicationIn 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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Two examples of Quantum Dynamical Semigroups
PublicationThe 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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On thermal stability of topological qubit in Kitaev's 4D model
PublicationWe 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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Analysis of pounding between adjacent buildings founded on different soil types
PublicationEarthquake-induced pounding was experienced in many previous earthquakes and it was found to be a critical issue. This study investigates the effect of pounding between buildings founded on the same and different soil types. Three 3-D buildings with 4, 6 and 8 storeys were considered in this study. Three pounding scenarios were taken into account, i.e. pounding between 4-storey and 6-storey buildings, between 4-storey and 8-storey...
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Influence of stabilizing osmolytes on hen egg white lysozyme fibrillation
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On the Existence of Homoclinic Type Solutions of a Class of Inhomogenous Second Order Hamiltonian Systems
PublicationWe show the existence of homoclinic type solutions of a class of inhomogenous second order Hamiltonian systems, where a C1-smooth potential satisfies a relaxed superquadratic growth condition, its gradient is bounded in the time variable, and a forcing term is sufficiently small in the space of square integrable functions. The idea of our proof is to approximate the original system by time-periodic ones, with larger and larger...
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What drives sustainable investing? Adoption determinants of sustainable investing exchange-traded funds in Europe
PublicationDespite 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
PublicationUnpreventable 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
PublicationIn 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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Machine learning-based seismic fragility and seismic vulnerability assessment of reinforced concrete structures
PublicationMany studies have been performed to put quantifying uncertainties into the seismic risk assessment of reinforced concrete (RC) buildings. This paper provides a risk-assessment support tool for purpose of retrofitting and potential design strategies of RC buildings. Machine Learning (ML) algorithms were developed in Python software by innovative methods of hyperparameter optimization, such as halving search, grid search, random...
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The Opening of Central and Eastern European Countries to Free Trade: A Critical Assessment
PublicationThree decades after the fall of the Berlin wall and one and a half decades after the Big Bang enlargement of the European Union (2004-2007), we revisit contrasting narratives about the benefit of both free trade and the EU enlargement for Central and Eastern European (CEE) countries. We distinguish old, pre-2004 EU countries from CEE countries that joined the EU in 2004-2007, as well as from the CEE countries that have not become...
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Extended Newmark method to assess stability of slope under bidirectional seismic loading
PublicationThe paper concerns the dynamic behavior of a simple slope model subjected to simultaneous horizontal and vertical excitations. The proposed method is based on Newmark’s sliding block concept, however, four new features are introduced. The most important assumption is that the normal component of dynamic excitations affects the resisting force both before and after the initiation of the relative slope motion, making it time-dependent....
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Relative Productivity, Country Size and Export Diversification
PublicationThis paper analyses the effects of productivity and country size on the extent of trade structure diversification. Using a testable version of the Ricardian model, we show that relative export variety is an outcome of two forces: a relative productivity change (technological progress) and a relative country size change (labour force growth). The model predictions are validated empirically using product-level trade data for a sample...
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Linkages between services and manufacturing as a new channel for GVC development: Evidence from CEE countries
PublicationThe goal of the paper is to verify a causal relationship between forward linkages from domestic services to manufacturing and the participation/position of a country in global value chains (GVCs) in selected Central and Eastern European economies. We observed a strong polarisation pattern: the Baltic countries along with the Czech Republic strengthen their positions and participation in GVCs by having a strong relationship between...
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GVC involvement and the gender wage gap: Micro -evidence on European countries
PublicationWe examine linkages between involvement in global value chains (GVCs) and gender wage inequalities. We use merged data from Structure of Earnings Survey and the World Input Output Database covering 18 European countries. We employ information on employees’ personal and company characteristics and a sectoral involvement in GVCs. In general, the wages of workers from sectors more involved in GVCs are lower. However, the relationship...
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Seismic pounding between adjacent buildings: Identification of parameters, soil interaction issues and mitigation measures
PublicationStructural pounding has been observed in many previous earthquakes due to insufficient gap commonly provided between adjacent structures. The collisions usually generate large impact forces and short duration acceleration pulses which may result in significant damage to the colliding buildings. Because of that, earthquake induced structural pounding has been intensively studied and investigated for the last three decades. Results...