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Wyniki wyszukiwania dla: monte carlo simulations
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Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublikacjaShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
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Implementation of FDTD-compatible Green's function on heterogeneous CPU-GPU parallel processing system
PublikacjaThis paper presents an implementation of the FDTD-compatible Green's function on a heterogeneous parallel processing system. The developed implementation simultaneously utilizes computational power of the central processing unit (CPU) and the graphics processing unit (GPU) to the computational tasks best suited to each architecture. Recently, closed-form expression for this discrete Green's function (DGF) was derived, which facilitates...
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On ship roll resonance frequency
PublikacjaThe paper deals with the problem of modeling of rolling motion under a variety of excitation parameters. Special emphasis is put on the analysis and prediction of the frequency of the resonant mode of rolling, since it is often an essential issue in terms of motion of a ship related to her safety against capsizing or excessive amplitudes of roll. The research is performed for both free rolling and excited rolling and it is based...
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Effects of Bromine Doping on the Structural Properties and Band Gap of CH3NH3Pb(I1–xBrx)3 Perovskite
PublikacjaAn experimental and theoretical study is reported to investigate the influence of bromine doping on CH3NH3Pb(I1−xBrx)3 perovskite for Br compositions ranging from x = 0 to x = 0.1, in which the material remains in the tetragonal phase. The experimental band gap is deduced from UV−vis absorption spectroscopy and displays a linear behavior as a function of bromine concentration. Density functional theory calculations are performed...
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublikacjaGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
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ON ESTIMATION OF OCCUPANT SAFETY IN VEHICULAR CRASHES INTO ROADSIDE OBSTACLES USING NON-LINEAR DYNAMIC ANALYSIS
PublikacjaThe article describes a comparison of two general methods of occupants safety estimation based on a numerical examples. The so-called direct method is mainly based on the Head Injury Criterion of a crash test dummy in a vehicle with passive safety system while the indirect method uses a European standards approach to estimate impact severity level. Numerical simulations in LS-DYNA have been conducted.
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Transmission protocol simulation framework for the resource-constrained sensor network
PublikacjaIn this paper the simulation framework for simulation of the sensor network protocol is presented. The framework enables the simultaneous development of the sensor network software and the protocol for the wireless data transmission. The advantage of using the framework is the convergence of the simulation with the real software, because the same software is used in real sensor network nodes and in the simulation framework. The...
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Analysis of Crash Computation on a Basis of the Pronciple of Linear Momentum and Kinetic Energy
PublikacjaThe article shows the calculation of a vehicle crash with a fixed pile, modelled by the finite element method. There were compared during the crash simulations changes in kinetic energy, as well as – changes in linear momentum and its derivative, with respect to time. Calculations were made in the HyperWorks CAE software environment. The obtained results show influence of various body parts and devices of the deceleration on...
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BADANIA ODBIOROWE ŁUKOWEJ KŁADKI DLA PIESZYCH 10T NAD DROGĄ S8 W WARSZAWIE
PublikacjaThe paper presents in situ load testing of the newly build footbridge over S8 expressway in Warsaw. The most characteristic thing for the structure is a shape of arch girders, which correspond with adjacent half-tunnel acoustic baffles. The paper consists of description of the structure, results of the in-situ static and dynamic load testing, results of the numerical simulations, comparative analysis and final conclusions on the...
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Application and mechanical properties of aluminium alloys
PublikacjaThe paper presents a short survey of the application and mechanical properties of aluminium alloys. This area of scientific research is still developing, the authors restricted it to about 30 papers. Numerical simulations of the aluminium bracket are also investigated. The authors propose a solution to increase the load capacity of aluminium brackets with application of the additional cover plates. This study is proposed as an...
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A Novel Speed Observer for Doubly-Fed Induction Generator
PublikacjaThe purpose of this paper is to show a new state observer for doubly-fed generator. A proposed z-type observer algorithm based on mathematical model of doubly fed generator with additional variables treated as a disturbances has been used. A nonlinear multiscalar control method has been used to control active and reactive power of the generator. All analyses were verified by simulations and experiments tests.
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Symulacje numeryczne jako wsparcie badania właściwości barier ochronnych
PublikacjaArtykuł przedstawia możliwości wykorzystania symulacji numerycznych do badań efektywności urządzeń bezpieczeństwa ruchu drogowego w aspekcie sposobów ich konfgurowania. Obecnie w celu dopuszczenia do stosowania bariery ochronne muszą przejść specjalistyczne testy zderzeniowe. Ze względu na wysoki koszt tych badań coraz częściej producenci barier oraz inne podmioty odpowiadające za urządzenia bezpieczeństwa ruchu drogowego (brd)...
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Durability evaluation of technical fabrics
PublikacjaA thorough examination of the influence of the conditions of use on the mechanical properties of technical fabrics is proposed. Laboratory experiments (uniaxial tensile, rheological, cyclic and biaxial tensile tests) have been conducted and the material’s parameters for Finite Element Method (FEM) simulations have been identified. Various constitutive models of technical fabrics are investigated and compared. On the basis of these...
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Impact of polder flood plain of the Cisowska Struga on the transformation of flood waves between Gdynia and Rumia
PublikacjaThe paper presents the results of hydraulic calculations (numerical simulations), which were made to investigate the role of floodplain (polder) adjacent to the left bank of Cisowska Struga in Gdynia downstream Hutnicza St. in the process of retention and transformation of flood waves occurring in this river due to torrential rainfall. The paper also addressed the issue of the impact of potential changes in the development of the...
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A Surveillance Of Dynamic Processes in Selected Mechatronic Systems
PublikacjaThe paper concerns development of original method of optimal control at energy performance index and its application to dynamic processes surveillance of some mechatronic systems. The latter concerns chatter vibration surveillance during highspeed slender milling of rigid details, as well as motion control of two-wheeled mobile platform. Results of on-line computer simulations and real performance on the target objects reflect...
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NON-STATIONARY THERMAL SELF-ACTION OF ACOUSTIC BEAMS CONTAINING SHOCK FRONTS IN THERMOCONDUCTING FLUID
PublikacjaNon-stationary thermal self-action of a periodic or impulse acoustic beam containing shock fronts in a thermoconducting Newtonian fluid is studied. Self-focusing of a saw-tooth periodic and impulse sound is considered, as well as that of a solitary shock wave which propagates with the linear sound speed. The governing equations of the beam radius are derived. Numerical simulations reveal that the thermal conductivity weakens the...
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Direct spectrum detection based on Bayesian approach
PublikacjaThe paper investigates the Bayesian framework's performance for a direct detection of spectrum parameters from the compressive measurements. The reconstruction signal stage is eliminated in by the Bayesian Compressive Sensing algorithm, which causes that the computational complexity and processing time are extremely reduced. The computational efficiency of the presented procedure is significantly...
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Storage electric multiple units on partially electrified suburban railway lines
PublikacjaThe paper presents possible environmental, energy and economical gains implied by replacing conventional traction vehicles with independent powered electric multiple units (IPEMU) on partially electrified suburban railways. IPEMUs can operate in two modes of power supply – using overhead catenary or onboard battery storage. Appropriate computer simulations were carried out in the Matlab program, indicating the parameters of storage...
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Adaptation of radar software to work with ambiguous distance measurement
PublikacjaA software extension for radar stations designed to work in the low-PRF mode that allows them to correctly measure range to targets outside of their instrumented range, is proposed. The solution does not require substantial modifications of the radar software. Additionally, we describe tools that allow one to simulate the output of a low-PRF radar observing targets that are outside its instrumented range. The proposed approach...
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The impact of precipitation and external carbon source addition on biological nutrient removal in activated sludge systems - experimentalinvestigation and mathematical modeling
PublikacjaThe aim of this study was to determine the effects of chemical precipitation and addition of external carbonsources on the denitrification capability and enhanced biological phosphorus removal (EBPR) interactions atthe 'Wschod' WWTP (600,000 PE) in Gdansk (northern Poland). For this purpose, different kinds of batch experimentswere carried out with the settled wastewater (without pretreatment and after coagulation-flocculation)and...
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The impact of precipitation and external carbon source addition on biological nutrient removal in activated sludge systems – experimental investigation and mathematical modeling
PublikacjaThe aim of this study was to determine the effects of chemical precipitation and addition of external carbonsources on the denitrification capability and enhanced biological phosphorus removal (EBPR) interactions atthe ‘Wschod’ WWTP (600,000 PE) in Gdansk (northern Poland). For this purpose, different kinds of batch experimentswere carried out with the settled wastewater (without pretreatment and after coagulation-flocculation)and...
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SIMULATION OF PROCEED® SURGICAL MESH APPLIED TO VENTRAL HERNIA REPAIR
PublikacjaIn the present research, Proceed® implant is considered. The system is subjected to short-time dynamic pressure load, similar to post-operative cough naturally occurring in human abdomen. The model refers to a clinical case of 5cm of hernia operated by Proceed implant fixed by 15 joints every 3cm around the orifice. The simulations of the implanted mesh are performed by means of the Finite Element Method. The implant is modelled...
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Numerical Estimation of Hull Hydrodynamic Derivatives in Ship Maneuvering Prediction
PublikacjaPrediction of the maneuvering characteristics of the ship at the design stage can be done by means of model tests, computational simulations or a combination of both. The model tests can be realized as direct simulation of the standard maneuvers with the free running model, which gives the most accurate results, but is also the least affordable as it requires very large tank or natural lake, as well as complex equipment of the...
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Modelling tunnelling-induced deformation in stiff soils with a hyperelastic–plastic anisotropic model
PublikacjaIn this paper, the tunnelling-induced deformation in anisotropic stiff soils is analysed using FE modelling. The influence of material description is investigated rather than an advanced simulation of the tunnelling method. A new hyperelastic– plastic model is proposed to describe the anisotropic mechanical behaviour of stiff highly overconsolidated soil. This model can reproduce the superposition of variable stress-induced anisotropy...
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Two-Stage Variable-Fidelity Modeling of Antennas with Domain Confinement
PublikacjaSurrogate modeling has become the method of choice in solving an increasing number of antenna design tasks, especially those involving expensive full-wave electromagnetic (EM) simulations. Notwithstanding, the curse of dimensionality considerably affects conventional metamodeling methods, and their capability to efficiently handle nonlinear antenna characteristics over broad ranges of the system parameters is limited. Performance-driven...
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Material characterisation of biaxial glass-fibre non-crimp fabrics as a function of ply orientation, stitch pattern, stitch length and stitch tension
PublikacjaDue to their high density-specific stiffnesses and strength, fibre reinforced plastic (FRP) composites are particularly interesting for mobility and transport applications. Warp-knitted non-crimp fabrics (NCF) are one possible way to produce such FRP composites. They are advantageous because of their low production costs and the ability to tailor the properties of the textile to the reinforcement and drape requirements of the application....
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Finite element simulation of cross shaped window panel supports
PublikacjaThe aim of the work is to verify suitability of cross-shaped window panel supports for mullion-transom wall systems. The Finite Element Method (FEM) is chosen to determine the behaviour of stainless steel elements under loading. The advanced non-linear numerical simulations are carried out using an implicit FEM software package MSC.Marc. This study is proposed to initiate the comprehensive investigation of mechanical properties...
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A SHORT REVIEW OF BLOOD FLOW MODELLING METHODS: FROM MACRO- TO MICROSCALES
PublikacjaThe aim of this paper it to review various scale approaches to the blood flow modelling. Blood motion may be described by three types of mathematical models according to the observed scales or resolutions, namely microscopic, mesoscopic and macroscopic descriptions. The above approaches are discussed together with their advantages and disadvantages. Several results of mesoscopic simulations are presented with particular attention...
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On Bayesian Tracking and Prediction of Radar Cross Section
PublikacjaWe consider the problem of Bayesian tracking of radar cross section. The adopted observation model employs the gamma family, which covers all Swerling cases in a unified framework. State dynamics are modeled using a nonstationary autoregressive gamma process. The principal component of the proposed solution is a nontrivial gamma approximation, applied during the time update recursion. The superior performance of the proposed approach...
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High-Resolution Wind Wave Parameters in the Area of the Gulf of Gdańsk During 21 Extreme Storms
PublikacjaThis dataset contains the results of wind-wave parameter modelling in the area of the Gulf of Gdańsk (Southern Baltic). For the simulations, a high resolution SWAN model was used. The dataset consists of the significant wave height, the direction of the wave approaching the shore and the wave period during 21 historical, extreme storms. The storms were selected by an automatic search over the 44-year-long significant wave height...
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Self-tuning adaptive frequency tracker
PublikacjaAn automatic gain tuning algorithm is proposed for a recently introduced adaptive notch filter. Theoretical analysis and simulations show that, under Gaussian random-walk type assumptions, the proposed extension is capable of adjusting adaptation gains of the filter so as to minimize the mean-squared frequency tracking error without prior knowledge of the true frequency trajectory. A simplified one degree of freedom version of...
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Evaluating Security and Resilience of Critical Networked Infrastructures after Stuxnet
PublikacjaThe chapter presents the current configuration of the simulation environment for the evaluations of the security and resilience of critical networked infrastructures, which enables simulations of Stuxnet-like attacks. The configuration includes new features added to the MAlSim - Mobile Agent Malware Simulator after the advent of Stuxnet in reference to the experiments aiming at the security evaluation of a power plant which we...
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BADANIE EFEKTYWNOŚCI WYKRYWANIA ANOMALII PROCESOWYCH W DZIAŁANIU TURBINY PAROWEJ ELEKTROWNI JĄDROWEJ PRZY POMOCY METOD WIELOWYMIAROWEJ ANALIZY STATYSTYCZNEJ
PublikacjaW artykule przedstawiono analizę możliwości wykrywania anomalii procesowych w działaniu turbiny parowej elektrowni jądrowej przy pomocy metod wielowymiarowej analizy statystycznej. Zasymulowano symptomy dwóch rodzajów uszkodzeń turbiny parowej tj. uderzenie wodne oraz, wyciek pary z zaworu części niskoprężnej. Jako narzędzie diagnostyczne wykorzystano Metodę Składników Podstawowych PCA (z ang. Principal Component Analysis). Jako...
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Discussion on “Coupled effective stress analysis of insertion problems in geotechnics with the Particle Finite Element Method” by L. Monforte, M. Arroyo, J.M. Carbonell, and A. Gens
PublikacjaAddressed here is the Particle Finite Element Method (PFEM) modelling of undrained CPTu penetration with regard to a reference analytical solution based on the Spherical Cavity Expansion Method (SCEM). Also discussed is the choice of the soil model and its parameters. The effect of cone interface friction on CPTu simulation is analyzed in a series of penetration tests using Arbitrary Lagrangian-Eulerian (ALE) and Updated Lagrangian...
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Small Antenna Design Using Surrogate-Based Optimization
PublikacjaIn this work, design of small antennas using efficient numerical optimization is investigated. We exploit variable-fidelity electromagnetic (EM) simulations and the adaptively adjusted design specifications (AADS) technique. Combination of these methods allows us to simultaneously adjust multiple geometry parameters of the antenna structure of interest in a computationally feasible manner, leading to substantial reduction of the...
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Developing competences for cooperation in international teams - tools and methods
PublikacjaThe article presents the training methods that can be used to develop intercultural competences which are extremely important while working in intercultural teams. The mentioned methods like: case-studies, collaborating, role-play simulations, team working, video presentations and others are presented on the basis of authors’ experiences while teaching the international groups of students at Faculty of Management and Economics...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublikacjaNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Simple SIR models with Markovian control
PublikacjaWe consider a random dynamical system, where the deterministic dynamics are driven by a finite-state space Markov chain. We provide a comprehensive introduction to the required mathematical apparatus and then turn to a special focus on the susceptible-infected-recovered epidemiological model with random steering. Through simulations we visualize the behaviour of the system and the effect of the high-frequency limit of the driving...
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Numerical model of human head phantom to ensure dosimetry of dose components for boron neutron capture therapy
PublikacjaExtremely important aspects of the boron neutron capture therapy are, first of all, administering to the patient a boron compound that selectively reaches the neoplastic cells, and in the second step, the verification of the irradiation process. This paper focuses on the latter aspect, which is the detailed dosimetry of the processes occurring after the reaction of thermal neutrons with the boron-10 isotope. The results of computer...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublikacjaCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublikacjaPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublikacjaThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites
PublikacjaApplied cutting-edge electronic structure and phonon simulations provide a reliable knowledge about the stability of perovskite structures and their electronic properties, which are crucial for design of effective nanomaterials. Gold is one of the exceptional elements, which can exist both as a monovalent and a trivalent ion in the B site of a double perovskite such as A2BI BIIIX6. However, until now, electronic properties of Cs2AuI AuIIIX6...
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Analysis of Historic Brick Walls' Strengthening Methods
PublikacjaAnalysis of the behavior of historical brick walls is difficult and complicated. However, computer calculations are being increasingly used in the evaluation of cultural heritage buildings and some of their elements. The aim of this paper is to analyze the historic brick walls reinforcement. Different methods of strengthening are compared and discussed. Numerical analysis, based on finite element method, was conducted on the assumption...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublikacjaHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Effective method for determining environmental loads on supporting structures for offshore wind turbines
PublikacjaThis paper presents a description of an effective method for determining loads due to waves and current acting on the supporting structures of the offshore wind turbines. This method is dedicated to the structures consisting of the cylindrical or conical elements as well as (truncates) pyramids of polygon with a large number of sides (8 or more). The presented computational method is based on the Morison equation, which was originally...
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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublikacjaImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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Hyaluronan-Chondroitin Sulfate Anomalous Crosslinking Due to Temperature Changes
PublikacjaGlycosaminoglycans are a wide class of biopolymers showing great lubricating properties due to their structure and high affinity to water. Two of them, hyaluronic acid and chondroitin sulfate, play an important role in articular cartilage lubrication. In this work, we present results of the all-atom molecular dynamics simulations of both molecules placed in water-based solution. To mimic changes of the physiological conditions,...
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Effective method for determining environmental loads on supporting structures for offshore wind turbines
PublikacjaThis paper presents a description of an effective method for determining loads due to waves, current and wind acting on the supporting structures of the offshore wind turbines. This method is dedicated to the structures consisting of the cylindrical or conical elements as well as (truncates) pyramids of polygon with a large number of sides (8 or more). The presented computational method is based on the Morison equation, which was...
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Solvation of ionic liquids based on N-methyl-N-alkyl morpholinium cations in dimethylsulfoxide – volumetric and compressibility studies
PublikacjaThe density and sound velocity of the solutions of ionic liquids based on N-alkyl-N-methyl-morpholinium cations, N-ethyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-butyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-methyl-N-octyl-morpholinium bis(trifluoromethanesulfonyl)imide and N-decyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide in dimethylsulfoxide were measured at T = (298.15 to 318.15)...