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Determination of isoprostanes in exhaled breath condensate samples by liquid chromatography coupled with tandem mass spectrometry
PublikacjaOxidative stress (OS) is a state of imbalance between continuously generating reactive oxygen species (ROS) during normal cell metabolism and mechanism of detoxifying oxygen radicals through a network of antioxidative enzymes. Isoprostanes are prostaglandin -like substances that are produced in vivo primarily by free radical-induced peroxidation of arachidonic acid. The measurement of isoprostanes in biological fluids and/or tissue...
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Drilling couples and refined constitutive equations in the resultant geometrically non-linear theory of elastic shells
PublikacjaIt is well known that distribution of displacements through the shell thickness is non-linear, in general. We introduce a modified polar decomposition of shell deformation gradient and a vector of deviation from the linear displacement distribution. When strains are assumed to be small, this allows one to propose an explicit definition of the drilling couples which is proportional to tangential components of the deviation vector....
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Bonding in Phosphanylphosphinidene Complexes of Transition Metals and their Correlation with Structures, 31 P NMR Spectra, and Reactivities
PublikacjaTheoretical studies of the bonding interactions and most important properties are carried out for isolable phosphanylphosphinidene complexes of transition metals. Three main types of phosphanylphosphinidene complexes are distinguished, based on the way in which the phosphanylphosphinidene ligand bonds to the metal center: (i) side-on complexes of platinum, where the R2Pβ–Pα ligand mimics structural features of free singlet phosphanylphosphinidenes...
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Theoretical study of the structure, energetics and vibrational frequencies of water-acetone and water-2-butanone complexes
PublikacjaKompleksy acetonu i 2-butanonu z 0-2 cząsteczkami wody połączonymi wiązaniem wodorowym z tlenem karbonylowym zbadano z wykorzystaniem teorii funkcjonału gęstości (DFT) na poziomie B3LYP/6-311++G(d,p). Obliczenia w fazie gazowej uzupełniono o optymalizacje w otoczeniu rozpuszczalnika, symulowanego za pomocą modelu polaryzowalnego kontinuum (PCM). Częstości drgań oscylacyjnych otrzymane na podstawie zależności empirycznej sa zgodne...
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Syntheses, Structures and Reactivity of Terminal Phosphido Complexes of Iron(II) Supported by a β-Diketiminato Ligand
PublikacjaWe report the synthesis of the first series of terminal phosphido iron complexes supported by a β‐diketiminato ligand (Dippnacnac) and their catalytic activity in dehydrocoupling of secondary phosphines. Anionic and neutral mono‐ or diphosphido complexes were obtained from the reaction of [(Dippnacnac)FeCl2Li(dme)2] with the R2PLi (R = iPr, tBu, Cy, Ph) phosphides by tuning the stoichiometric ratio, polarity of the solvent, and...
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Analytical studies on ascosin, candicidin and levorin multicomponent antifungal antibiotic complexes. The stereostructure of ascosin A2
PublikacjaIn the class of polyene macrolides, there is a subgroup of aromatic heptaenes, which exhibit the highest antifungal activity within this type of antibiotics. Yet, due to their complex nature, aromatic heptaenes were not extensively studied and their potential as drugs is currently underexploited. Moreover, there are many inconsistencies in the literature regarding the composition and the structures of the individual components...
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CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublikacjaA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
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Thermodynamic analysis of the Compressed Air Energy Storage system coupled with the Underground Thermal Energy Storage
PublikacjaImprovement of flexibility is one of the key challenges for the transformation of the Polish Power System aiming at a high share of renewable energy in electricity generation. Flexible and dispatchable power plants will contribute to this ongoing transformation process as they compensate for fluctuations in electricity generation from renewable energy sources such as wind and photovoltaics. In this context, CAES storage tanks are...
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublikacjaThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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Family Tree for Aqueous Organic Redox Couples for Redox Flow Battery Electrolytes: A Conceptual Review
PublikacjaRedox flow batteries (RFBs) are an increasingly attractive option for renewable energy storage, thus providing flexibility for the supply of electrical energy. In recent years, research in this type of battery storage has been shifted from metal-ion based electrolytes to soluble organic redox-active compounds. Aqueous-based organic electrolytes are considered as more promising electrolytes to achieve “green”, safe, and low-cost...
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Synthesis, Characterization and Biological Investigations of Half-Sandwich Ruthenium(II) Complexes Containing Benzimidazole Moiety
PublikacjaHalf-sandwich Ru(II) complexes belong to group of biologically active metallo-compounds with promising antimicrobial and anticancer activity. Herein, we report the synthesis and characteri- zation of arene ruthenium complexes containing benzimidazole moiety, namely, [(η6-p-cymene)RuC l(bimCOO)] (1) and [(η6-p-cymene)RuCl2(bim)] (2) (where bimCOO = benzimidazole-2-carboxylate and bim = 1-H-benzimidazole). The compounds were characterized...
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Synthesis, Structure, and Spectroscopic Properties of Calcium Thiophenecarboxylate Polymers. Structural Comparison with Analogous Lead Complexes
PublikacjaThree novel calcium coordination polymers [Ca(2tpCOO)2(2mpa)(H2O)]n (1), [Ca(3tpCOO)2(2mpa)(H2O)]n (2), and {[Ca(3tpacCOO)2(H2O)2]⋅⋅⋅H2O}n (3) (2tpCOO− or 3tpCOO− – thiophene-2- or thiophene-3-carboxylate, 3tpacCOO− – thiophene-3-acetate, 2mpa – 2-methylpropanal), were synthesised using a self-assembly method. The obtained polymers were characterised using SC-XRD, FTIR, UV-Vis DRS, thermogravimetric and luminescence analyses. The...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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Application of inserts for suppression of coupled dynamic-acoustic effects during confined granular flow in silos
PublikacjaArtykuł omawia sposoby redukcji efektów dynamiczno-akustycznych w silosach. Do redukcji zastosowano różne wkładki. Zbadano wpływ kształtu i liczby wkładek w doświadczeniach. Na podstawie wyników doświadczalnych opracowano metodę redukcji efektów dynamiczno-akustycznych w dużych stalowych silosach.
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Erratum to: Pro-Cognitive Properties of the Immunomodulatory Polypeptide Complex, Yolkin, from Chicken Egg Yolk and Colostrum-Derived Substances: Analyses Based on Animal Model of Age-Related Cognitive Deficits
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Acclimation of denitrifying activated sludge to a single vs. complex external carbon source during a start-up of sequencing batch reactors treating ammonium-rich anaerobic sludge digester liquors
PublikacjaIn this study, denitrification of ammonium- reach anaerobic sludge digester liquor was investigated during start-up periods of two laboratory- scale ‘‘fill-and-draw’’ reactors. One reactor was fed with a single carbon source (ethanol), whereas the other reactor was fed with a complex carbon source (fusel oil). During two acclimation experiments, the structure of microbial community involved in denitrification was analyzed using...
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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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Adolfo Poma
OsobyDr. Adolfo Poma (see my biosketch) is the group leader of the Multiscale Modelling of Complex Systems divison. In 2008, he got a MSc. degree in computational physics from the State University of Campinas (Brazil). Then he moved to Germany and under the supervision of Prof. Kurt Kremer (head of the polymer theory group, Max Planck Institute for Polymer Research) and Prof. Luigi Delle Site (Frei University of Berlin) got a PhD degree...
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COMPTES RENDUS CHIMIE
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Quenching effects in organic electroluminescence
PublikacjaWe examine various electronic processes that underlie the quenching of the emission from highly efficient phosphorescent and electrophosphorescent organic solid-state molecular systems. As an example, we study the luminescent efficiencies from the phosphorescent iridium (III) complex, fac tris (2-phenylpyridine) iridium [(Ir (ppy)3] doped into a diamine derivative doped polycarbonate hole-transporting matrix and in the form...
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Metals and metal-binding ligands in wine: Analytical challenges in identification.
PublikacjaBackground Due to important role of metals in the vinification process as well as their impact on the human health, their content in this alcoholic beverage has been extensively studied by many researchers. It is already known that speciation of metals determines their toxicity and bioavailability as well as influences their activity. Understanding the chemistry and knowing the structures of metal complexes could have relevant...
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Thermal analysis of macro-encapsulated phase change material coupled with domestic gas heater for building heating
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Catalytic activity and anion activation in SN2 reactions promoted by complexes of silicon polypodands. Comparison with traditional polyethers
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Wave-induced stress and breaking of sea ice in a coupled hydrodynamic discrete-element wave–ice model
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Electric-field-induced quenching of photoluminescence in photoconductive organic thin film structures based on Eu3+ complexes
PublikacjaW pracy badano elektrycznopolowe wygaszenie fotoluminescencji w organicznych kompleksach europu Eu(III) rozdyspergowanych w matrycy poliwęglan: dwuamina TPD. W układzie z elektrodami Al/Al obserwowano wygaszenie fotoluminescencji wywołane dysocjacją ekscytonów. W układzie z elektrodami ITO(+)/Au(-) oprócz dysocjacji ekscytonów obserwowano również silne wygaszenie ekscytonów na ładunku elektrycznym wstrzykniętym do próbki. Analiza...
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Efficiency and kinetices of coupled transport of copper Ions Through Liquid Membranes Containing Technical Hydroxyoxime Carries
PublikacjaBadano wpływ różnych parametrów (składu faz wodnych, stężenia przenosnika, rozpuszczalnika organicznego na kinektykę i wydajność transportu jonów miedzi. Dużą wydajność procesu mozna otrzymać uzywając około 10 x mniejszego stężenia przenosanika w n-oktanie niż w przypadku innych rozpuszczalników technicznych.
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Chemical kinetic approach to the mechanism of coupled transport of Cu(II) Ions through bulk liquid membranes
PublikacjaW celu lepszego zrozumienia transportu jonów miedzi przez ciekłe membrany zaproponowano schemat kinetyczny na poziomie molekularnym oparty o dwie nastepujące po sobie reakcje odwracalne. Zasegurowano uzywając membrany ciekłej o wysokiej polarności i polaryzowalności oraz szybkiego mieszania mozna zwiekszyć wydajnośc transportu.
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DISPERSIVE LIQUID-LIQUID MICROEXTRACTION COUPLED WITH MICRO-VOLUME SPECTROPHOTOMETRY FOR DETERMINATION OF TOTAL IODINE IN URINE SAMPLES
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Predictors of complete remission of type 2 diabetes in patients over 65 years of age – a multicenter study
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Photoactive Protochlorophyllide-Enzyme Complexes Reconstituted with PORA, PORB and PORC Proteins of A. thaliana: Fluorescence and Catalytic Properties
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A structure and design optimization of novel compact microscrip dual-band rat-race coupler with enhanced bandwidth
PublikacjaIn the letter, a topology of a novel compact wideband dual-band rat-race coupler has been presented along with its computationally efficient design optimization procedure. Reduction of the circuit size has been achieved by meandering transmission lines of the conventional circuit. At the same time, the number of independent geometry parameters has been increased so as to secure sufficient flexibility of the circuit, necessary in...
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Ecology In Tribology: Selected Problems of Eliminating Natural Oil-Based Lubricants from Machine Friction Couples
PublikacjaThe elimination of mineral oil-based lubricants from machines has multiple beneficial effects on the natural environment. Firstly – these lubricants are a direct threat to the environment in the event of leaks; secondly – their elimination reduces the demand for crude oil from which they are obtained. In addition, in many cases, e.g. when replacing traditional lubricants with water, friction losses in the bearings can also be reduced...
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Binding of anionic Pt(ii) complexes in a dedicated organic matrix: towards new binary crystalline composites
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Chiroptical methods in a wide wavelength range for obtaining Ln3+ complexes with circularly polarized luminescence of practical interest
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HPLC-coupled post-column derivatization aims at characterization and monitoring of plant phytocomplexes, not at assessing their biological properties
PublikacjaTwo recent decades of research identified a number of environmental factors as well as mechanisms leading to pathogenic processes in the human organism. A common factor in pathogenesis of many diseases is oxidative stress, a condition in which the production of damaging reactive oxygen species (ROS), present in the body as an inevitable consequence of respiration and exacerbated by the inflammatory response and by exogenous factors...
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New bulk liquid membrane oscillator composed of two coupled oscillators with diffusion-mediated physical coupling
PublikacjaA new type of bulk liquid membrane system, which represents the first example of a bulk liquid membrane oscillator characterised by the presence of two coupled oscillators, is described. When the benzyldimethyltetradecylammonium chloride surfactant undergoes an oscillatory mass transfer through a nitromethane liquid membrane, a new liquid layer (phase X) appears between the membrane and the acceptor phase. Kinetic analysis provides...
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Coupled-Resonator Waveguide Filter in Quadruplet Topology With Frequency-Dependent Coupling - A Design Based on Coupling Matrix
PublikacjaThis letter presents an application of a recently developed coupling matrix synthesis technique to design of coupled-resonator filters with dispersive inter-resonator couplings. This technique is used to design a novel coupled-cavity bandpass filter. Measurements validate the design and confirm effectiveness of the synthesis method. The filter is a four-pole generalized Chebyshev filter with three transmission zeros. Resonators...
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Thermal degradation assessment of canola and olive oil using ultra-fast gas chromatography coupled with chemometrics
PublikacjaOil blending is often used to enhance the properties of vegetable oils. The admixture of a more thermally stable oil makes the resulting blend more suitable for use in frying. A new method of quality assessment of vegetable oils used in frying is presented in this paper. In this method, ultra-fast gas chromatography coupled with flame ionization detector and chemometrics is employed. Principal component analysis was used for data...
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Rapid assessment of the authenticity of limequat fruit using the electronic nose and gas chromatography coupled with mass spectrometry
PublikacjaCitrus fruits are very popular food products. There are many species and varieties of them. There are also documented cases of some citrus fruits causing a severe allergic reaction. Some species of the citrus fruits, especially hybrid ones show a reduced allergenic effect due to the lack of seeds. There is a need for rapid methods for evaluation of citrus’ botanical origin. During research, the headspace of three citrus fruits...
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Homoleptic mono-, di-, and tetra-iron complexes featuring phosphido ligands: a synthetic, structural, and spectroscopic study
PublikacjaWe report the first series of homoleptic phosphido iron complexes synthesized by treating either the β-diketiminato complex [(Dippnacnac)FeCl2Li(dme)2] (Dippnacnac = HC[(CMe)N(C6H3-2,6-iPr2)]2) or [FeBr2(thf )2] with an excess of phosphides R2PLi (R = tBu, tBuPh, Cy, iPr). Reaction outcomes depend strongly on the bulkiness of the phosphido ligands. The use of tBu2PLi precursor led to an anionic diiron complex 1 encompassing a planar...
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Electronic States of Tris(bipyridine) Ruthenium(II) Complexes in Neat Solid Films Investigated by Electroabsorption Spectroscopy
PublikacjaWe present the electric field-induced absorption (electroabsorption, EA) spectra of the solid neat films of tris(bipyridine) Ru(II) complexes, which were recently functionalized in our group as photosensitizers in dye-sensitized solar cells, and we compare them with the results obtained for an archetypal [Ru(bpy)3]2+ ion (RBY). We argue that it is difficult to establish a unique set of molecular parameter values by discrete parametrization...
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Incorporation of the complete ammonia oxidation (comammox) process for modeling nitrification in suspended growth wastewater treatment systems
PublikacjaThe newly discovered process complete ammonia oxidation (comammox) has changed the traditional under-standing of nitrification. In this study, three possible concepts of comammox were developed and incorporated as part of an extended two-step nitrification model. For model calibration and validation, two series of long-term biomass washout experiments were carried out at 12 ◦C and 20 ◦C in a laboratory sequencing batch reactor....
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Sulfonamides with hydroxyphenyl moiety: Synthesis, structure, physicochemical properties, and ability to form complexes with Rh(III) ion
PublikacjaSulfonamides are the first successfully synthesized antimicrobial drugs. The mechanism of sulfonamides’ antimicrobial action involves competitive inhibition of folic acid synthesis and prevention of the growth and reproduction of bacteria. Even though they have been applied in therapy for more than 75 years, sulfonamides are still the drugs of choice for the treatment of various diseases. The aim of this work was to synthesize...
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Novel composite of Zn/Ti-layered double hydroxide coupled with MXene for the efficient photocatalytic degradation of pharmaceuticals
PublikacjaIn the present study, a hybrid photocatalyst of Zn/Ti layered double hydroxide (LDH) coupled with MXene – Ti3C2 was synthesized for the first time and applied in photocatalytic degradation of acetaminophen and ibuprofen, two commonly present in the natural environment and prone to accumulate in the aquatic ecosystem pharmaceuticals. The effect of MXene content (0.5 wt%, 2.5 wt%, and 5 wt%) on the photocatalytic activity of LDH/MXene...
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FE-analysis of the beaviour of concrete elements with coupled elasto-plastic-damage models with non-local softening
PublikacjaArtykuł omawia wyniki symulacji zachowania sie elementów betonowych poddanych cyklicznemu obciążeniu. Do symulacji zastosowano połączone modele sprężysto-plastyczne z degradacją sztywności i z nielokalnym osłabieniem. Wyniki symulacji porównano z doswiadczeniami.
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Parametric FE studies on a coupled energetic-statistical size effect in plain concrete beams under bending
PublikacjaW artykule omówiono wyniki połączonego deterministyczno-statystycznego efektu skali w betonowych belkach podczas zginania. Obliczenia wykonano stosując MES w zakresie sprężysto-plastyczności z nielokalnym osłabieniem. Obliczenia wykonano dla różnych długości korelacji i współczynnika zmienności.
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Analysis of concrete behaviour under cycling within coupled elasto-plastic-damage with non-local softening
PublikacjaArtykuł omawia wyniki symulacji zachowania sie elementów betonowych poddanych cyklicznemu obciążeniu. Do symulacji zastosowano 3 połączone modele sprężysto-plastyczne z degradacją sztywności i z nielokalnym osłabieniem. Wyniki symulacji porównano z doświadczeniami laboratoryjnymi..
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Effect of gas content in macropores on hydraulic fracturing in rocks using a fully coupled DEM/CFD approach
PublikacjaW pracy skupiono się na wpływie zawartości gazu w makroporach skał na proces szczelinowania hydraulicznego. Proces został zasymulowany przez połączenie metody elementów dyskretnych (DEM) z obliczeniową dynamiką płynów (CFD) w ramach dwuwymiarowych (2D) warunków izotermicznych. Mechaniczne zachowanie skały zostało zasymulowane za pomocą DEM, a CFD została wykorzystana do opisu zachowanie przepływu laminarnego, dwufazowego płynu...
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Modelling of Capillary Pressure-driven Water Flow in Unsaturated Concrete Using Coupled DEM/CFD Approach.
PublikacjaSformułowano nowatorskie, połączone podejście do modelowania dwufazowego przepływu wody napędzanego kapilarami w nienasyconym betonie. Dzięki połączeniu metody elementów dyskretnych (DEM) z obliczeniową dynamiką płynów (CFD) w warunkach izotermicznych proces został zbadany numerycznie w mezoskali w warunkach dwuwymiarowych. Niewielkie próbki betonu o uproszczonej mezostrukturze cząstek poddano w pełni sprzężonym hydromechanicznym...
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FE analysis of a coupled energetic-statistical size effect in plain concrete beams with varying material properties.
PublikacjaThe numerical FE investigations of a coupled energetic-statistical size effect in unnotched concrete beams of similar geometry under quasi-static three point bending were performed within elasto-plasticity with non-local softening. The stochastic FE analyses were carried out with three different beam sizes. Deterministic calculations were performed with the uniform distribution of a uniaxial tensile strength. In statistical calculations...