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Search results for: xrd molecular structures
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Molecular features of thymidine analogues governing the activity of human thymidine kinase
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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublicationThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
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Transport deficiency is the molecular basis of Candida albicans resistance to antifungal oligopeptides
Publication(FMDP), an inhibitor of glucosamine-6-phosphate synthase, exhibited growth inhibitory activity against Candida albicans, with minimal inhibitory concentration values in the 0.05–50 mg/L range. Uptake by the peptide permeases was found to be the main factor limiting an anticandidal activity of these compounds. Di- and tripeptide containing FMDP (F2 and F3) were transported by Ptr2p/Ptr22p peptide transporters (PTR) and FMDP-containing...
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Molecular and structural characteristics of cod gelatin films modifiedwith EDC and TGase
PublicationCod gelatin films before and after cross-linking of gelatin with 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) or transglutaminase (TGase) have been characterized by FT-IR spectroscopy and DSC analysis. For comparison, a film prepared from unmodified pig gelatin has been also analysed. The difference spectra showed that cod gelatin during the film formation involved first of all water-to-amide hydrogen bonds, and the film...
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Molecular modeling of amphotericin B - ergosterol primary complex in water II
PublicationPrezentowane badania dotyczą oddziaływania antybiotyku polienowego anfoterycyny B (AmB) i ergosterolu (ERG) (typowego sterolu błonowego komórek grzybowych) na poziomie molekularnym. W odróżnieniu od badanego poprzednio kompleksu binarnego analizowany obecnie kompleks AnB/ERG/AmB charakteryzuje się zdecydowanie wiekszą stabilnością i wzglednie sztywną, sandwiczową geometrią. Za trwałość i geometrie kompleksu odpowiedzialne są oddziaływania...
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A Molecular dynamics study of the influence of chemical reduction on the structure of amorphous germania
PublicationPraca poświęcona jest badaniom struktury blisko- i średniozasięgowej redukowanego amorficznego tlenku germanu o składzie 1Ge 1GeO2 za pomocą symulacji dynamiczno-molekularnych. Symulacje MD realizowano w zespole mikrokanonicznym (NVE), z wykorzystaniem dwuciałowego potencjału oddziaływania miedzyatomowego Borna-Mayera-Hugginsa. Wyraźnie widoczna tendencja do aglomeracji neutralnych atomów Ge została porównana z tendencją do aglomeracji...
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The structure of Pb-PbO-SiO2 glass via molecular dynamics simulation
PublicationPraca poświęcona jest badaniom struktury blisko i średniozasięgowej częściowo zredukowanego szkła ołowiowo-krzemianowego o stechiometrii 1Pb1PbO1SiO2 uzyskanego na drodze symulacji dynamiczno-molekularnych. Otrzymane rezultaty porównamy z danymi otrzymanymi dla szkła niemodyfikowanego (2PbO1SiO2) i całkowicie zredukowanego (2Pb1SiO2).
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Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen.
PublicationPoliczono adiabatyczne potencjały oddziaływania między jonem siarki i wodoru. Dokonano obliczeń nieadiabatycznych sprzężeń pomiędzy tymi potencjałami. Obliczenia wykazały, że należy wziąć pod uwagę niezbadany wcześniej poziom energetyczny jonu siarki aby dokładnie wyjaśnić mechanizm przechwytu ładunku.
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On the possibility of molecular recognition of taste substances studied by Gabor analysis of oscillations
PublicationBadano wpływ substancji odpowiedzialnych za wrażenia smakowe należące do czterech klas smaku (słodki, słony, gorzki i kwaśny) na charakterystyki oscylacyjne w nitrometanowym oscylatorze zawierającym kationowy surfaktant: chlorek benzylodimetylotetradecyloamoniowy. Zapropnowano nowe podejście oparte o transformację Gabora za pomocą której otrzymano widma mocy dla posczególnych układów. Wykazano, że dwuwymiarowa forma tych widm może...
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Interaction of amphotericin B with phospholipids in the model membrane - molecular dynamics study.
PublicationAmfoterycyna B jest antybiotykiem używanym w leczeniu układowych infekcji grzybowych. Jej mechanizm działania polega na tworzeniu kanałów wewnątrz błon lipidowych. W przedstawianej pracy publikowane są wyniki symulacji przeprowadzonej dynamiką molekularną monomerycznej i dimerycznej formy antybiotyku wewnątrz błony lipidowej zbudowanej z cząsteczek DMPC. Wyniki te wskazują, że powinowactwo cząsteczek amfoterycyny wewnątrz dimeru...
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The structure of porous and spontaneously densified amorphous PbSiO3: a Molecular Dynamics study.
PublicationW pracy zaproponowano nową metodę numerycznego otrzymywania strukturporowatych metodą dynamiki molekularnej. Metoda polega na rozpoczęciu symulacji z ładunkami ekranowanymi i stopniowym zwiększaniu ich do pełnych ładunków jonowych. Metodę zastosowano do układu PbSiO3.
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Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublicationPyrazine and its derivatives are a large group of compounds that exhibit broad biological activity, the changes of which can be easily detected by a substituent effect or a change in the functional group. The present studies combined theoretical research with the density functional theory (DFT) approach (B3LYP/6-311+G**) and experimental (potentiometric and spectrophotometric) analysis for a thorough understanding of the structure...
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Changes on the Surface of the SiO2/C Composite, Leading to the Formation of Conductive Carbon Structures with Complex Nature of DC Conductivity
PublicationSol–gel layers have been the subject of many studies in recent decades. However, very little information exists about layers in which carbon structures are developed in situ. Using the spin-coating method, we obtained thin iron-doped SiO2/C composite films. The results of Raman spectroscopy showed that our samples consisted of graphitic forms and polymers. The latter’s contribution decreases with rising temperature. FTIR and EDS...
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Determination of Vehicles Load Equivalency Factors for Polish Catalogue of Typical Flexible and Semi-rigid Pavement Structures
PublicationThe new Polish Catalog of Typical Flexible and Semi-rigid Pavement Structures was introduced to use in practice in 2014. Much of works were focused on actualization of vehicles load equivalency factors. For this purpose data delivered from weigh-inmotion were analyzed. Four methods of determination of load equivalency factors for pavement structure design were compared. The analysis showed that fourth power equation, AASHTO 1993...
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Variable Data Structures and Customized Deep Learning Surrogates for Computationally Efficient and Reliable Characterization of Buried Objects
PublicationIn this study, in order to characterize the buried object via deep-learning-based surrogate modeling approach, 3-D full-wave electromagnetic simulations of a GPR model has been used. The task is to predict simultaneously and independent of each characteristic parameters of a buried object of several radii at different positions (depth and lateral position) in various dispersive subsurface media. This study has analyzed variable...
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Surface treatment of C80U steel by long CO2 laser pulses
PublicationThe paper presents the results of laser-melted C80U steel. The processed steel was placed between two permanent magnets and laser beam whose scanning velocity was 10 mm/s. CO2 laser beam was working in pulse mode. Pulses were generated at 100% of the average preset power of 700W, with 45 ms irradiation, zero interval between pulses and beginning of pulse repetition upon the achievement of the average laser power. During the operation,...
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Właściwości strukturalne i transportowe kompozytów tytanianu strontu z tlenkami przewodzącymi jonowo
PublicationW ramach pracy doktorskiej wytworzono i zbadano właściwości kompozytów tytanianu strontu domieszkowanego niobem (Sr(Ti,Nb)O3) z wybranymi tlenkami przewodzącymi jonowo (tlenek cyrkonu stabilizowany tlenkiem itru – YSZ, tlenek ceru - CeO2). Analizę dla różnych składów kompozytów prowadzono w szerokim zakresie temperatur i ciśnień parcjalnych tlenu. Właściwości strukturalne kompozytów zbadano metodami XRD, SEM, AFM i EDX, zaś właściwości...
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Green porous benzamide-like nanomembranes for hazardous cations detection, separation, and concentration adjustment
PublicationGreen biomaterials play a crucial role in the diagnosis and treatment of diseases as well as health-related problem-solving. Typically, biocompatibility, biodegradability, and mechanical strength are requirements centered on biomaterial engineering. However, in-hospital therapeutics require an elaborated synthesis of hybrid and complex nanomaterials capable of mimicking cellular behavior. Accumulation of hazardous cations like...
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Dispersive Delay Structures With Asymmetric Arbitrary Group-Delay Response Using Coupled-Resonator Networks With Frequency-Variant Couplings
PublicationThis article reports the design of coupled-resonatorbased microwave dispersive delay structures (DDSs) with arbitrary asymmetric-type group delay response. The design process exploits a coupling matrix representation of the DDS circuit as a network of resonators with frequency-variant couplings (FVCs). The group delay response is shaped using complex transmission zeros (TZs) created by dispersive cross-couplings. We also present an...
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Structural motifs in the Cu(II), Mn(II) and Zn(II) complexes based on N,N,N-donor dipodal or N,N,N,N-donor tripodal ligands obtained in situ: Synthesis, crystal structures and xanthine oxidase inhibition properties
PublicationA series of four novel transition metal complexes, [Cu(NCS)2L1] (1), [Mn(NCS)2L1] (2) where L1 = bis(1-(3,5-dimethylpyrazolyl)methyl)amine, [Mn(NCS)2L2] (3) and [Zn(NCS)L2]2[Zn(NCS)4] (4) where L2 = tris(1-(3,5-dimethylpyrazolyl)methyl)amine, has been obtained in situ by a one-step, one-pot synthetic path starting from 1-hydroxymethyl-3,5-dimethylpyrazole (L). The isolated complexes were fully characterised by elemental analysis,...
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Synergic Effect of Selected Ingredients and Calcium Chloride on the Technological, Molecular and Microbial Usefulness of Eggshells and Their Impact on Sensory Properties in a Food Model System
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Molecular Characterization of a DNA Polymerase from Thermus thermophilus MAT72 Phage vB_Tt72: A Novel Type-A Family Enzyme with Strong Proofreading Activity
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Low-Cost and Precise Automated Re-Design of Antenna Structures Using Interleaved Geometry Scaling and Gradient-Based Optimization
PublicationDesign of contemporary antennas is an intricate endeavor involving multiple stages, among others, tuning of geometry parameters. In particular, re-designing antennas to different operating frequencies, makes parametric optimization imperative to ensure the best achievable system performance. If the center frequency at the current design is distant from the target one, local tuning methods generally fail, whereas global algorithms...
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Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
PublicationThe reaction of 1-methylimidazole, 2-ethyl-4-methylimidazole and 2-ethylimidazole with tris(2,6- diisopropylphenoxy)silanethiol (TDST) leads to the formation of three new salts, which have been characterized by elemental analyses, thermogravimetric analyses, FTIR spectroscopy, and their structures were determined by single-crystal X-ray diffraction. Structural analyses indicate that in all three compounds a proton transfer has...
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Model Management for Low-Computational-Budget Simulation-Based Optimization of Antenna Structures Using Nature-Inspired Algorithms
PublicationThe primary objective of this study is investigation of the possibilities of accelerating nature-inspired optimization of antenna structures using multi-fidelity EM simulation models. The primary methodology developed to achieve acceleration is a model management scheme which the level of EM simulation fidelity using two criteria: the convergence status of the optimization algorithm, and relative quality of the individual designs...
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Enhanced electrochemical activity of boron-doped nanocarbon functionalized reticulated vitreous carbon structures for water treatment applications
PublicationAn extraordinary charge transfer kinetics and chemical stability make a boron-doped diamond (BDD) a prom- ising material for electrochemical applications including wastewater treatment. Yet, with flat geometrical sur- faces its scaling options are limited. In this study, the reticulated Vitreous Carbon (RVC) served as a substrate for boron-doped diamondized nanocarbons (BDNC) film growth resulting with complex heterogeneity carbon structures...
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Rapid Variable-Resolution Parameter Tuning of Antenna Structures Using Frequency-Based Regularization and Sparse Sensitivity Updates
PublicationGeometry parameter tuning is an inherent part of antenna design process. While most often performed in a local sense, it still entails considerable computational expenses when carried out at the level of full-wave electromagnetic (EM) simulation models. Moreover, the optimization outcome may be impaired if good initial design is not available. This paper proposes a novel approach to fast and improved-reliability gradient-based...
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublicationThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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Influence of sulphur on high temperature degradation of steel structures in the refinery industry
PublicationArtykuł stanowi przegląd skutków wpływu związków siarki, znajdujących się w mediach procesowych instalacji rafineryjnych, na elementy konstrukcji ze stali węglowych i stopowych. Wyróżniono dwa aspekty wysokotemperaturowej korozji siarkowej: związany z tworzeniem się zgorzeliny siarczkowej i ubytkami masy oraz dotyczący wewnętrznej degradacji elementu w wyniku zmian mikrostruktury stali. Przedstawiono tzw. zmodyfikowane krzywe McConomy...
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Wave propagation modelling in 1D structures using spectral finite elements
PublicationW artykule omówiono modele propagacji fal wzdłużnych i poprzecznych w prętach oparte na dwóch sformułowaniach (w dziedzinie częstości i w dziedzinie czasu) metody elemntów spektralnych. Porównano otrzymane wyniki z wynikami eksperymentu.
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The K X-ray line structures for a warm dense copper plasma
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CAVER 3.0: A Tool for the Analysis of Transport Pathways in Dynamic Protein Structures
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The use of response surface methodology for reliability estimation of composite engineering structures
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Application of decision–making parametric structures in the analysis of a compound planetary gear
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An Approximate Linear Analysis of Structures Utilizing Incremental Loading of Force Method
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An Experimental Study on the Effect of Temperature on Acoustic Emission Characteristics in Metallic Structures
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Double amino acid – A novel molecule enabling peptide interpenetrating structures
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Multilayered structures examination using polarization sensitive optical coherence tomography
PublicationW artykule przedstawiono wstępne wyniki badań struktur warstwowych z użyciem systemu optycznej tomografii koherentnej z analizą stanu poaryzacji (PS-OCT). Omówiono budowę systemu oraz zakres stosowalności metody do badania złożonych struktur warstwowych.
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Accurate modelling of microwave structures using shape-preserving response prediction
PublicationArtykuł prezentuje metodologię dokładnego modelowania struktur mikrofalowych. Jest to zmodyfikowana wersja techniki opartej na procedurze przewidywania odpowiedzi z zachowaniem kształtu (shape-preserving response prediction, SPRP), która oszacowuje odpowiedź struktury mikrofalowej otrzymanej poprzez kosztowną obliczeniowo symulację elektromagnetyczną za pomocą taniego obliczeniowo modelu tejże struktury. Modyfikacja polega na wykorzystaniu...
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The use of Response Surface Methodology for reliability estimation of composite engineering structures
PublicationStability loss is one of the key issues in the analysis of shells made of composite materials. This paper aims at finding the variation of the critical or limit value of the load resulting from geometric imperfections. An axially compressed 16-layer cylindrical panel model is considered. The imperfections of the panel are simulated as random fields. The parameters of these fields are used as the basic variables of the reliability...
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Study of structures and properties of the laser cladding exhaust valve after service
PublicationPrzylgnie zaworów wydechowych silnie obciążonego silnika okrętowego zostały pokryte warstwą wykonana ze stopu kobaltu za pomocą techniki napawania laserowego. Tak przygotowane zawory były eksploatowane przez 3000 godzin w silniku Daru Młodzieży. Po tym czasie zostały zdemontowane i poddane szczegółowej analizie. Warunki pracy spowodowały powstanie na powierzchni przylgni warstwy tlenków o różnej grubości, wykazującej skłonność...
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A concept of an application to plan the time lines of building selected bridge structures
PublicationW rozdziale został przedstawiony przykład autorskiego programu komputerowego przeznaczonego do planowania czasu pracy i kosztów w budownictwie mostowym. Zaletą programu jest możliwość przedstawienia wyników w formie graficznej w sposób deterministyczny i niedeterministyczny. Ma to ogromne znaczenie jeżeli poszukujemy optymalnych rozwiązań dotyczących zagadnień ryzyka i ekonomiki budownictwa.
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Numerical modelling of moored floating structures using SPH. Preliminary results
PublicationThis article presents partial results of the works carried out under the research project "The development of the methodof modeling the dynamics of the floating (offshore) objects subjected to the environment influence", which aims at developing computational methods for modeling the dynamics of offshore structures.The article contains the description of the method of modeling the hydrodynamic impacts using SPH method and the description...
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Application of lightweight cement composite with foamed glass aggregate in shell structures
PublicationThe purpose of the paper is to investigate the abilities of applying Granulated Expanded Glass Aggregate (GEGA) as a natural volume substitute of aggregate as a component of lightweight concrete. The GEGA aggregates used in the experiments were made of confused glass waste. In order to achieve satisfactory strength of concrete Granulated Ash Aggregate (GAA) was added as well. To produce specimens three grain sizes of aggregates...
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A Stabilized Complex LOBPCG Eigensolver for the Analysis of Moderately Lossy EM Structures
PublicationThis letter proposes a stabilized locally optimal block preconditioned conjugate gradient method for computing selected eigenvalues for complex symmetric generalized non-Hermitian eigenproblems. Effectiveness of the presented approach is demonstrated for a moderately lossy dual-mode dielectric resonator, modeled using finite-element method with higher order elements
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Path-based methods on categorical structures for conceptual representation of wikipedia articles
PublicationMachine learning algorithms applied to text categorization mostly employ the Bag of Words (BoW) representation to describe the content of the documents. This method has been successfully used in many applications, but it is known to have several limitations. One way of improving text representation is usage of Wikipedia as the lexical knowledge base – an approach that has already shown promising results in many research studies....
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Prefabricated structures under earthquake excitation: damage and failure of connection joints
PublicationCelem artykułu jest analiza zachowania się złączy pomiędzy elementami belkowymi a słupami w konstrukcjach prefabrykowanych poddanych obciążeniom dynamicznym powstającym podczas trzęsień ziemi. Wyniki przedstawione w pracy, uzyskane na podstawie badań numerycznych przeprowadzonych dla wybranego modelu konstrukcji, pokazują, iż złącza są najsłabszym elementem wymagającym zwrócenia szczególnej uwagi przy projektowaniu konstrukcji...
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Centralized and Distributed Structures of Intelligent Systems for Aided Design of Ship Automation
PublicationA design process and accepted solutions made during this process, often base on non-formalized knowledge, obtained from designer (expert) intuition and practice. There are no formalized rules assuring the correctness of design solutions. The analysis of design process of ship automation, including ship power system, shows that this process can be supported by application of the artificial intelligence elements. The article presents...
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Environmental aspects of coastal earth structures made of soil-ash composites
PublicationThis paper presents an innovative technology of building the coastal dams with the use of soil-ash composites. A natural- scale test stand and results of the performed environmental tests are presented ; they have been compared with standards for purity of soils and waters. Also, an analysis of the obtained results and discussion of trends and anomalies in the observations, are given.
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Probabilistic limit state analysis of framed structures. The Monte Carlo simulation.
PublicationW pracy opisana jest koncepcja rozkładu prawdopodobieństwa stanu granicznego konstrukcji, oparta na specjalnej procedurze symulacyjnej Monte Carlo. Główną ideę stanowi obliczenie mnożnika obciażenia granicznego w każdym kroku symulacyjnym. Niezawodnosć lub prawdopodobieństwo awarii konstrukcji sa charakterystykami rozkładu prawdopopdobieństwa stanu granicznego. Szczegółowo opisano dwa warianty symulacji.