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Search results for: QUANTUM CHEMICAL SIMULATIONS
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Functional properties of packaging materials from chemical modified stach.
PublicationThis work is focused on study of the mechanical and barrier properties of films obtained from potato starch modified with sodium tetrahydroxozincate generated in situ. The results show that the chemical modification of starch improved the water vapor permeability by about 25%, unfortunately decreased the elongation at break by 60%, when compared with unmodified starch films. However, placitization of films with glycerol at a concentration...
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Chemical composition of water from roof in Gdańsk, Poland
PublicationThis study deals with the assessment of roof runoff waters from the region of Gdansk collected during the winter season (2007/2008). The chemical analysis includes 16 chemical variables: major ions, PAHs and PCBs measured at 3 sampling sites for 6-14 rain events. Although the data set is of limited volume the statistical data treatment using self-organizing maps (SOM) reveals the main factors controlling roof runoff water quality...
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Electromodulation of monomer and excimer phosphorescence in vacuum-evaporated films of platinum (II) complexes of 1,3-di(2-pyridyl)benzenes
PublicationElectric field-modulated photoluminescence (EML) measurements are presented for vacuum-evaporated films of cyclometallated Pt (II) complexes of 1,3-di(2-pyridyl) benzenes used as triplet emitters in organic light-emitting diodes (OLEDs). The excimer phosphorescence is quenched by the external electric field of 2.5 MV/cm up to 25% but the same effect on monomer phosphorescence is one order of magnitude smaller. The higher quenching...
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Theory versus experiment for vacuum Rabi oscillations in lossy cavities. II. Direct test of uniqueness of vacuum
PublicationThe paper continues the analysis of vacuum Rabi oscillations we started in part I [Phys. Rev. A 79, 033836 (2009)]. Here we concentrate on experimental consequences for cavity QED of two different classes of representations of harmonic-oscillator Lie algebras. The zero-temperature master equation, derived in part I for irreducible representations of the algebra, is reformulated in a reducible representation that models electromagnetic...
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Non-Perfect Propagation of Information to a Noisy Environment with Self-Evolution
PublicationWe study the non-perfect propagation of information for evolving a low-dimensional environment that includes self-evolution as well as noisy initial states and analyse the interrelations between the degree of objectivization and environment parameters. In particular, we consider an analytical model of three interacting qubits and derive its objectivity parameters. The numerical analysis shows that the quality of the spectrum broadcast...
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Lead-free bismuth-based perovskites coupled with g–C3N4: A machine learning based novel approach for visible light induced degradation of pollutants
PublicationThe use of metal halide perovskites in photocatalytic processes has been attempted because of their unique optical properties. In this work, for the first time, Pb-free Bi-based perovskites of the Cs3Bi2X9 type (X = Cl, Br, I, Cl/Br, Cl/I, Br/I) were synthesized and subjected to comprehensive morphological, structural, and surface analyses, and photocatalytic properties in the phenol degradation reaction were examined. Furthermore,...
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Photophysical processes in the selected white organic light-emitting diodes
PublicationThe first part discusses history of organic emitters, the scope of the work, phenomena in molecular systems, types of architectures in OLEDs, types of OLEDs emitting white light with examples from the literaturę and a description of the parameters chcracterizing LEDs. The second part describes materials, production of the samples, the measurement systems and results. In chapter 8.1 the results for the OLEDs based on emission from...
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Determination of the chemical structure of potential organic impurities occurring in drug substance opipramol
PublicationThe tricyclic antipsychotic and antidepressant drug opipramol (opipramole) was examined with regard to the chemical structure of its organic impurities. Impurities were isolated from the technical product by chromatographic methods and their chemical structures were established by 1H NMR, MS and FTIR and further confirmed by comparison with commercially available products or with products obtained by independent synthesis, and...
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Investigation of the Efficiency of a Dual-Fuel Gas Turbine Combustion Chamber with a Plasma‒Chemical Element
PublicationThe study is devoted to the possibility of increasing the efficiency of the working process in dual-fuel combustion chambers of gas turbine engines for FPSO vessels. For the first time, it is proposed to use the advantages of plasma‒chemical intensification of the combustion of hydrocarbon fuels in the dual-fuel combustion chambers, which can simultaneously operate on gaseous and liquid fuels. A design scheme of a combustion chamber...
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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
PublicationExascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis on recent work from groups in the BioExcel Center of Excellence for High Performance Computing. We exemplified...
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Chapter 11 – Application of Chemical Sensors and Sensor Matrixes to Air Quality Evaluation
PublicationIndoor and outdoor air quality is one of the key factors influencing human health. However, air quality evaluation is not easy task. Air is a complex system, which is subjected to changes even within short period of time. Progress in analytical methods and analytical tools provides increasingly more reliable information on the condition and quality of indoor and outdoor air. This progress, however, generates an increase in the...
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Non-uniqueness of fracture parameter choice in simulations of concrete cracking at mesoscale level
PublicationIn the paper a non-uniqueness of fracture parameter choice in simulations of cracking process in plain concrete specimens at mesoscale level under monotonic static loading is analysed. The Finite Element Method is used, where cracks are defined in a discrete way using interface cohesive elements with nonlinear material law including softening. The concrete mesostructure (such as: cement matrix, air voids, aggregates, and Interfacial...
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Fast Multi-Objective Antenna Design Through Variable-Fidelity EM Simulations
PublicationA technique for fast multi-objective antenna optimization is introduced. A kriging interpolation surrogate constructed from sampled coarse-mesh EM simulations is utilized by multi-objective evolutionary algorithm (MOEA) to obtain the initial Pareto front approximation. The surrogate is defined in a subset of the original design space, determined by means of independently optimized individual objectives. Response correction techniques...
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Modelling and simulations in time-fractional electrodynamics based on control engineering methods
PublicationIn this paper, control engineering methods are presented with regard to modelling and simulations of signal propagation in time-fractional (TF) electrodynamics. That is, signal propagation is simulated in electromagnetic media described by Maxwell’s equations with fractional-order constitutive relations in the time domain. We demonstrate that such equations in TF electrodynamics can be considered as a continuous-time system of...
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The speciation and physico-chemical forms of metals in surface waters and sediments
PublicationWody powierzchniowe mogą być zanieczyszczone przez metale występujące w różnych formach fizykochemicznych przez metale w postaci jonowej jak i również metale związane z materia zawieszoną. Substancje nierozpuszczone występujące w postaci koloidów lub w postaci zaabsorbowanej na powierzchni materii zawieszonej mogą ulegać procesowi rozpuszczania w odpowiedzi na zamianę warunków chemicznych i fizycznych środowiska wodnego.Również...
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Local structural and chemical ordering of nanosized Pt(3±δ)Co probed by multiple-scattering x-ray absorption spectroscopy
PublicationThis work reports a detailed investigation of the local structure and chemical disorder of a Pt(3±δ)Co thin film and Pt(3±δ)Co nanoparticles. We have used a combination of techniques including x-ray absorption spectroscopy (XAS), x-ray diffraction (XRD), and high-resolution transmission electron microscopy (TEM). The important effect of chemical ordering on pair and three-atom configurations has been studied using computer simulations...
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Application of advanced CFD simulations in seakeeping analysis of ships (case study)
PublicationThe novel design process of many types of ships needs estimation of seakeeping properties. Especially ships like Offshore Supply Vessels, Wind Farm Support Vessels, Research Vessels, ferries, military vessels, rescue vessels require extended analysis of ship behavior on rough sea. The main reason for improving ships operability in different sea conditions is need of rising efficiency of propulsion system, reducing hull added resistance,...
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Numerical Simulations and Tracer Studies as a Tool to Support Water Circulation Modeling in Breeding Reservoirs
PublicationThe article presents a proposal of a method for computer-aided design and analysis of breeding reservoirs in zoos and aquariums. The method applied involves the use of computer simulations of water circulation in breeding pools. A mathematical model of a pool was developed, and a tracer study was carried out. A simplified model of two-dimensional flow in the form of a biharmonic equation for the stream function (converted into...
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Improvement of ships seakeeping performance by application of the Full-scale CFD simulations – case study
PublicationThe ship’s fuel economy is increasingly important. The paper presents the effect of redesigning a case study ship for increasing seakeeping performance. Selected wave parameters reflects very difficult operational con-ditions existing on the North Sea and the Baltic Sea. The analyzed variants of a case study ship represent the latest developments of modern hull forms. The concepts similar to V-shaped bulbous bow, X-bow, X-aft,...
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Experimental tests and numerical simulations of full scale composite sandwich segment of a foot- and cycle- bridge
PublicationIn the paper experimental tests and numerical simulations of a full cross-section segment of ultimately designed foot-and cycle-bridge are presented. The experimental tests were conducted on element with length reduced to 3 m and unchanged (target) cross-section dimensions. The external skin of structure is GFRP laminate while internal core is PET foam. Several quasi-static tests were performed using hydraulic cylinder to generate...
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Exploring synergistic effects in physical-chemical activation of Acorus calamus for water treatment solutions
PublicationThe research proposed a novel method of obtaining sorption material from readily available Acorus calamus bio- mass through a combination of physical and chemical activation processes. The material with the highest specific surface area (1652 m2 g−1) was obtained by physical activation with CO2, followed by chemical activation with KOH. Reversing the order of activation methods resulted in a lower specific surface area (1014 m2...
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Control of mass concentration of reagents by sound in a gas with nonequilibrium chemical reactions
PublicationThe weakly nonlinear dynamics of a chemically reacting gas is studied. Nonlinear interaction of acoustic and nonacoustic types of motion are considered. We decompose the base equations using the relationships of the gas-dynamic perturbations specific for every type of motion. The governing equation for the mass fraction of a reagent influenced by dominating sound is derived and discussed. The conclusions concern the equilibrium...
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Simulations CAE of wood pellet machine
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Measurements and Simulations of Engineered Ultrasound Loudspeakers
PublicationSimulation and measurement results of the sound emitted from an ultrasound custom-made system with high spatial directivity are presented. The proposed system is using modulated ultrasound waves which demodulate in nonlinear medium resulting in audible sound. The system is aimed at enhancing the users’ personal audio space, therefore the measurements are performed using the Head and Torso Simulator which provides realistic reproduction...
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FE simulations of a soil structure interface.
PublicationPrzedstawiono warunki brzegowe do opisu szorstkości ściany konstrukcji w kontakcie z gruntem. Wykonano doświadczenia i symulacje MES na bazie mikropolarnego prawa hipoplastycznego.
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Quantum correlations in one-dimensional Wigner molecules
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Quantum dots for photocatalysis: synthesis and environmental applications
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On quantum cryptography with bipartite bound entangled states
PublicationOstatnio pokazano bezpośrednie zastosowanie splątania związanego w kryptografii kwantowej. W niniejszym artykule dokonano przeglądu niektórych najnowszych osiągnięć dotyczących tego zagadnienia. W szczególności przypomniano istotne pojęcia i definicje. Ponadto podano nową konstrukcję stanów o splątaniu związanym, posiadających bezpieczne korelacje, dostarczając w ten sposób niskowymiarowe (6x6) stany o splątaniu związanym z niezerowym...
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Dressing method in matter + radiation quantum models
PublicationRozważane są modele typu Dicka i Jaynes-Cummings'a, i obliczono widmo zaburzonego modelu Dicka. Wyprowadzono równania łańcuchowe ubierania.
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Quantum corections to SG equation solutions and applications
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Local information as a resource in distributed quantum systems.
PublicationZaproponowano nowy paradygmat dla kwantowego paradygmatu odległych laboratoriów w których informacja jest zasobem. W tym schemacie obserwatorzy dokonują destylacji informacji lokalnych stanów czystych.
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Termodynamics of quantum information systems - Hamiltonian description.
PublicationPrzy użyciu podejścia hamiltonowskiego wyprowadzono wzór na pracę dla układów kwantowych zanurzonych w ciepłym otoczeniu.
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Nonadditivity of quantum capacity for multiparty communication channels.
PublicationZbadano scenariusze komunikacji pomiędzy wieloma stronami gdzie informacje są przesyłane od wielu nadawców do wielu odbiorców.
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Crystal structure, chemical bonding, and physical properties of layered AIrSn2 (A = Sr and Ba)
PublicationWe report the experimental and theoretical investigation of structure, chemical bonding interactions, and physical properties of new ternary stannides AIrSn2 (A = Sr and Ba). AIrSn2 (A = Sr and Ba) crystallizes in the orthorhombic Re3B-type structure with the space group Cmcm (No. 64). According to single-crystal X-ray diffraction results, the structure of AIrSn2 (A = Sr and Ba) can be considered as a Zintl-type compound with heterogeneous...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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TEST METHOD FOR DETERMINING THE CHEMICAL EMISSIONS OF A MARINE DIESEL ENGINE EXHAUST IN OPERATION
PublicationThe article briefly describes the problem of air pollution caused by sea-going ships and the resulting restrictions on the emission of toxic and harmful chemical compounds in the exhaust of marine engines, introduced by the International Maritime Organization (IMO) under the International Convention for the Prevention of Sea Pollution from Ships (MARPOL 73/78). Such emissions provide a significant metrological problem, not only...
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FDTD Simulations on Disjoint Domains with the Use of Discrete Green's Function Diakoptics
PublicationA discrete Green's function (DGF) approach to couple disjoint domains in the finite-difference time-domain (FDTD) grid is developed. In this method, total-field/scattered-field (TFSF) FDTD domains are associated with simulated objects whereas the interaction between them is modeled with the use of the DGF propagator. Hence, source and scatterer are simulated in separate domains and updating of vacuum cells, being of little interest,...
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublicationWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
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New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide
PublicationNew protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive...
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Stable nanoconjugates of transferrin with alloyed quaternary nanocrystals Ag–In–Zn–S as a biological entity for tumor recognition
PublicationOne way to limit the negative effects of anti-tumor drugs on healthy cells is targeted therapy employing functionalized drug carriers. Here we present a biocompatible and stable nanoconjugate of transferrin anchored to Ag-In-Zn-S quantum dots modified with 11-mercaptoundecanoic acid (Tf-QD) as a drug carrier versus typical anticancer drug, doxorubicin. Detailed investigations of Tf-QD nanoconjugates without and with doxorubicin...
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Elucidating photoluminescent properties of Eu‐doped Ca–Al–Si–O(–N) glasses and the local structures of Eu ions
PublicationEuropium (Eu) ion–doped luminescent materials have attracted considerable attention for their numerous optical applications. Eu-doped Ca–Al–Si–O(–N) glasses were synthesized from a mixture of oxynitride glasses and Eu2O3 powder using a standard melt-quenching technique in a radiofrequency furnace. The source Eu trivalent ions primarily changed to Eu2+ during melting, and the ratio of Eu2+ ions increased with an increase in Eu content...
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Dynamic modeling of non-cylindrical curved viscoelastic single-walled carbon nanotubes based on the second gradient theory
PublicationThis paper is devoted to the theoretical study of the dynamic response of non-cylindrical curved viscoelastic single-walled carbon nanotubes (SWCNTs). The curved nanotubes are largely used in many engineering applications, but it is challenging in understanding mechanically the dynamic response of these curved SWCNTs when considering the influences of the material viscosity. The viscoelastic damping effect on the dynamic response...
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Structural Insights into New Bi(III) Coordination Polymers with Pyridine-2,3-Dicarboxylic Acid: Photoluminescence Properties and Anti-Helicobacter pylori Activity
PublicationTwo novel coordination polymers, [Bi2(2,3pydc)2(2,3pydcH)2(H2O)]n(1) and {(Et3NH)2[Bi(2,3pydc)(2,3pydcH)Cl2]}n(2) were prepared using as a prolinker pyridine-2,3-dicarboxylic acid(2,3pydcH2). The obtained complexes were fully characterized by elemental analysis, TG/DTG, FT-IR,solid-state photoluminescence, DFT calculations and single-crystal X-ray diffraction. The obtainedcomplexes crystallized in the triclinicP-1 space group (1)...
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Nonlocal elasticity analysis of moderately thick porous functionally graded plates in a hygro-thermal environment
PublicationThis work performs a novel quasi three-dimensional (3D) bending analysis for a moderately thick functionally graded material (FGM) made of nanoceramics and metal powders, in presence of porosities due to some incorrect manufacturing processes. Such porosities can appear within the plate in two forms, namely, even and uneven distributions. The modeled system assumes a polymer matrix where both shear and transverse factors coexist....
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Superconductivity and appearance of negative magnetocaloric effect in Ba1–xKxBiO3 perovskites, doped by Y, La and Pr
PublicationRecently, substantial attention is given to the bismuth-based perovskites for variety of electronic applications. The perovskites are used for quantum dots displays (QLED), photovoltaic systems and superconducting (HTS) devices. In this paper comprehensive studies of Ba1–xKxBi1–yREyO3 bismuth perovskites (REBKBO, RE = Y , La or Pr) are reported. Apart from structural anomalous behavior at low temperatures, the electronic properties...
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Speed estimation of a car at impact with a W-beam guardrail using numerical simulations and machine learning
PublicationThis paper aimed at developing a new method of estimating the impact speed of a passenger car at the moment of a crash into a W-beam road safety barrier. The determination of such a speed based on the accident outcomes is demanding, because often there is no access to full accident data. However, accurate determination of the impact speed is one of the key elements in the reconstruction of road accidents. A machine learning algorithm...
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SIMULATIONS OF FRACTURE IN CONCRETE BEAMS UNDER BENDING USING A CONTINUUM AND DISCRETE APPROACH
PublicationThe paper describes two-dimensional meso-scale results of fracture in notched concrete beams under bending. Concrete was modelled as a random heterogeneous 4-phase material composed of aggregate particles, cement matrix, interfacial transitional zones and air voids. Within continuum mechanics, the simulations were carried out with the finite element method based on a isotropic damage constitutive model enhanced by a characteristic...
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Static Load Test on Instrumented Pile – Field Data and Numerical Simulations
PublicationFor some time (since 8-10 years in Poland) a special static load tests on instrumented piles are carried out. Such studies are usually of a scientific nature and provide detailed quantitative data on the load transfer into the ground and characteristics of particular soil layers interaction with a pile shaft and pile base. Deep knowledge about the pile-subsoil interaction can be applied for a various design purposes, e.g. numerical...
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Machine Learning Algorithm-Based Tool and Digital Framework for Substituting Daylight Simulations In Early- Stage Architectural Design Evaluation
PublicationThe aim of this paper is to examine the new method of obtaining the simulation-based results using backpropagation of errors artificial neural networks. The primary motivation to conduct the research was to determine an alternative, more efficient and less timeconsuming method which would serve to achieve the results of daylight simulations. Three daylight metrics: Daylight Factor, Daylight Autonomy and Daylight Glare Probability have...
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Thermal Self-Action Effects of Acoustic Beam in a Gas with Reversible or Irreversible Chemical Reaction
PublicationThermal self-action of acoustic beam in a gas where an exothermic chemical reaction takes place, is studied. This kind of thermal self-action differs from that in a newtonian fluid. In dependence on the type of a chemical reaction, reversible or not, heating or cooling of a medium occurs. A beam in the case of the irreversible reaction may be unusually self-focusing. The self-action effects relating to wave beams containing shock...