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Search results for: NUCLEAR THERMODYNAMICS
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Instantaneous Heating and Cooling Caused by Periodic or Aperiodic Sound of Any Characteristic Duration in a Gas with Vibrational Relaxation
PublicationThermodynamic relaxation of internal degrees of a molecule's freedom in a gas occurs with some characteristic time. This makes wave processes in a gas behave differently depending on the ratio of characteristic duration of perturbations and the relaxation time. In particular, generation of the secondary non-wave modes by intense sound in a nonlinear flow dependens on frequency. These kinds of interaction are considered in this...
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Excitation of Non-Wave Modes by Sound of Arbitrary Frequency in a Chemically Reacting Gas
PublicationThe nonlinear phenomena in the field of high intensity sound propagating in a gas with a chemical reaction, are considered. A chemical reaction of A → B type is followed by dispersion and attenuation of sound which may be atypical during irreversible thermodynamic processes under some conditions. The first and second order derivatives of heat produced in the chemical reaction evaluated at the equilibrium temperature, density and...
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Application of microturbines in CHP systems with reciprocating engines
PublicationThe analysis was carried out for Combined Heat and Power generation systems with micro-turbines power plants working on heat rejected from the reciprocating engine. The calculations were performed for GE Jerbacher engines of J320 GS- C05, J320 GS- C25 and J416 GS- B05 types. We considered different working media (both wet and dry fluids): water, ammonia, ethanol, methanol, methylacetylene (propyne), dimethyloether, sulphur dioxide,...
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A sector-an industry? Definitional challenges in economic sciences
Publicationthe aim of our paper is to present definitional challenges that we as scholars and teachers face while attempting to relate to a sector and an industry terms in economic analyses and from strategic management perspective. we employ secondary research and analyse the state of the academic discourse and common usages of the above terms. we argue that for an economic statistician classifications should be consistent and highlight...
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NASBA – IZOTERMICZNA AMPLIFIKACJA RNA
PublicationNASBA (ang. Nucleic Acid Sequence-Based Amplification) jest skuteczną i czułą techniką izotermicznej amplifikacji opartej na transkrypcji, służąca głównie do detekcji cząsteczek RNA. Znalazła ona zastosowanie do wykrywania RNA wirusowego, bakteryjnego i grzybiczego w próbkach klinicznych oraz żywości.
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Multi-nodal PWR reactor model — Methodology proposition for power distribution coefficients calculation
PublicationIn the paper the multi-nodal Pressurized Water Reactor (PWR) model called Mann’s model is presented. This models is used for modelling purposes of the heat transfer from fuel to coolant in reactor core. The authors expand widely used in literature approach by defining additional coefficients for the heat transfer model. These parameters approximate the power generation distribution in the PWR reactor core according to the to the...
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Phase separation in poly(butylene terephthalate)-based materials prepared by solid-state modification
PublicationThe morphology of a series of poly(butylene terephthalate) (PBT)/fatty acid dimer diol (FADD)-based copolyesters prepared by solid-state modi fi cation (SSM) was studied. It was shown that in copolyesters containing less than 10 wt% FADD two different phases, i.e. a PBT crystalline phase and a PBT-rich amorphous phase, are present. The FADD residues were more or less homogeneously distributed throughout the interlamellar regions....
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Electronic structure and rovibrational predissociation of the 2^1Π state in KLi
PublicationAdiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational...
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Resonances and Dissociative Electron Attachment in HNCO
PublicationIn a combined experimental and theoretical study, we probe the dissociative electron attachment in isocyanic acid HNCO. The experimental absolute cross section for the NCO− fragment shows a sharp onset and fine structures near the threshold. The autoionizing state responsible for the dissociative attachment is found in both the R-matrix calculation and using analytic continuation in the coupling constant. The involved A' resonance...
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Improvement of opipramol base solubility by complexation with β-cyclodextrin
PublicationOpipramol (OPI), a tricyclic antidepressant and anxiolytic compound, is administered orally in the form of a dihydrochloride. Salt form of the drug has a higher solubility in water and hence bioavailability and stability. A similar effect can be achieved by closing the hydrophobic part of the drug molecule in the cyclodextrin cavity. The paper presents opipramol inclusion complexes with beta-cyclodextrin (β-CD) in 1:1 molar ratio....
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Structure-rheology relationship of fully bio-based linear polyester polyols for polyurethanes - Synthesis and investigation
PublicationThe synthesis of polyols from renewable substances as an alternative for petrochemical-based polyols play important matter in the polyurethane industry. In this work, the fully bio-based linear polyester polyols with different catalyst amounts were synthesized via two-step polycondensation method. The effect of various catalyst content on the structure and rheological behavior were established. Fourier Transform Infrared Spectroscopy,...
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublicationPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Recurrent Neural Network Based Adaptive Variable-Order Fractional PID Controller for Small Modular Reactor Thermal Power Control
PublicationThis paper presents the synthesis of an adaptive PID type controller in which the variable-order fractional operators are used. Due to the implementation difficulties of fractional order operators, both with a fixed and variable order, on digital control platforms caused by the requirement of infinite memory resources, the fractional operators that are part of the discussed controller were approximated by recurrent neural networks...
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Preparation of Allyl Alcohol Oligomers Using Dipicolinate Oxovanadium(IV) Coordination Compound
PublicationCurrently, new precatalysts for olefin oligomerization are being sought in the group of vanadium(IV) complexes. Thus, the aim of our research was to examine the catalytic activity of the oxovanadium(IV) dipicolinate complex [VO(dipic)(H2O)2] 2 H2O (dipic = pyridine-2,6-dicarboxylate anion) in 2-propen-1-ol oligomerization as well as to characterize oligomerization products using matrix-assisted laser desorption/ionization–time-of-flight...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublicationIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Removal efficiency of phenol by ozonation process with calcium peroxide from aqueous solutions
PublicationPhenol has been introduced as a priority pollutant by the US Environmental Protection Agency. Advanced oxidation processes (AOPs) are one of the most efcient methods for removal of non-degradable organic pollutants in aqueous solutions. The removal efciencies of phenol and COD under optimal conditions pH=3, phenol concentration=5 mg/L, CaO2 concentration=0.025 mg/L, temperature 25 °C, 1 g/min ozonation rate and contact time=90...
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Modelling of the Polish Electricity Generation Subsystem in MARKAL Program with Emphasis on the EU Emissions Trading Scheme
PublicationThis paper addresses issues related to greenhouse gas emissions in the European Union and measures to reduce them, in particular the European Emissions Trading Scheme (EU ETS). A model of the Polish electricity generation subsystem, taking into account EU ETS mechanisms, has been developed using the MARKAL optimization package. Data collected on the basis of available projects, regulations and statistics were entered into the model....
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A coarse‐grained approach to NMR ‐data‐assisted modeling of protein structures
PublicationThe ESCASA algorithm for analytical estimation of proton positions from coarse-grained geometry developed in our recent work has been implemented in modeling protein structures with the highly coarse-grained UNRES model of polypeptide chains (two sites per residue) and nuclear magnetic resonance (NMR) data. A penalty function with the shape of intersecting gorges was applied to treat ambiguous distance restraints, which automatically...
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An automatic selection of optimal recurrent neural network architecture for processes dynamics modelling purposes
PublicationA problem related to the development of algorithms designed to find the structure of artificial neural network used for behavioural (black-box) modelling of selected dynamic processes has been addressed in this paper. The research has included four original proposals of algorithms dedicated to neural network architecture search. Algorithms have been based on well-known optimisation techniques such as evolutionary algorithms and...
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LC-MS and LC-NMR as Complementary Techniques for the Determination of Pharmaceuticals in Dosage Formulations
PublicationPharmaceuticals contain not only pharmacologically active compounds but also a range of excipients. The danger exists that impurities may also be present in such drugs, which may adversely affect their efficacy and even endanger patient health and life. Monitoring the composition of pharmaceutical products is therefore essential. The trace amounts of such impurities in pharmaceuticals are often identified and determined with liquid...
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Isostructural zinc and cadmium silanethiolates with bridging biimidazole co-ligands – Enhanced luminescence of zinc complex
PublicationTwo dinuclear complexes of zinc and cadmium with silanethiolate and bridging biimidazole ligands are characterized by X-ray diffraction, FT-IR, UV–Vis and emission spectroscopies. The complexes 1 (Zn) and 2 (Cd) are isostructural but exhibit different electronic structures and different character of frontier HOMO orbitals as indicated by DFT calculations. Lluminescence studies prove strong emission properties of zinc complex.
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Badanie i porównanie zdolności wybranych leków i związków przeciwnowotworowych do międzyłańcuchowego sieciowania DNA mitochondrialnego i jądrowego w komórkach nowotworowych
PublicationCelem pracy było zbadanie zdolności przeciwnowotworowych związków do indukowania międzyłańcuchowych wiązań sieciujących DNA mitochondrialne w ludzkich komórkach nowotworowych oraz porównanie ze zdolnością do sieciowania DNA jądrowego. Pochodna 4-metylo-1-nitroakrydyny C-1748, Ledakrin i mitomycyna C wykazują zdolność do sieciowania mtDNA i jDNA w komórkach raka okrężnicy HCT-8 w sposób zależny od dawki; C-1748 w komórkach raka...
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Efficiency of acoustic heating produced in the thermoviscous flow of a fluid with relaxation
PublicationInstantaneous acoustic heating of a fluid with thermodynamic relaxation is the subject of investigation. Among others, viscoelastic biological media described by the Maxwell model of the viscous stress tensor, belong to this type of fluid. The governing equation of acoustic heating is derived by means of the special linear combination of conservation equations in differential form, allowing the reduction of all acoustic terms in...
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Organic Rankine as bottoming cycle to a combined Brayton and Clausius-Rankine cycle
PublicationThis paper presents an enhanced approach, as it will be considered here that the ORC installation could be extra-heated with the bleed steam, a concept presented by the authors. In such way the efficiency of the bottoming cycle can be increased and an amount of electricity generated increases. A thermodynamic analysis and a comparative study of the cycle efficiency for a simplified steam cycle cooperating with ORC cycle will be...
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Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea
PublicationDissociative electron attachment to hydroxyurea was studied in the gas phase for electron energies ranging from zero to 9 eV in order to probe its radiosensitizing capabilities. The experiments were carried out using a hemispherical electron monochromator coupled with a quadrupole mass spectrometer. Diversified fragmentation of hydroxyurea was observed upon low energy electron attachment and here we highlight the major dissociation...
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Optimization of combined heat and power (CHP) market allocation: The case of Poland
PublicationCombined heat and power (CHP), that is production of electricity and useful heat in a single thermodynamic process, is a way of primary energy saving and emission reduction. Therefore, promotion of the electricity from high-efficiency cogeneration (CHP-E) was encouraged in the European Union. However, CHP-E promotion mechanisms proved low effectiveness in certain countries, like Poland, where the prices of certificates of origin...
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Theoretical and Economic Evaluation of Low-Cost Deep Eutectic Solvents for Effective Biogas Upgrading to Bio-Methane
PublicationThis paper presents the theoretical screening of 23 low-cost deep eutectic solvents (DESs) as absorbents for effective removal of the main impurities from biogas streams using a conductor-like screening model for real solvents (COSMO-RS). Based on thermodynamic parameters, i.e., the activity coefficient, excess enthalpy, and Henry’s constant, two DESs composed of choline chloride: urea in a 1:2 molar ratio (ChCl:U 1:2), and choline...
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CMS Physics Technical Design Report, Volume II: Physics Performance
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Mechanism of the Reaction of Amines with 5-[(Aryl- or Alkylamino)hydroxymethylene]-2,2-dimethyl-1,3-dioxane-4,6-diones in the Presence of Chlorotrimethylsilane (Me3SiCl);
PublicationAddition of chlorotrimethylsilane (Me3SiCl) to the mixture of a carbamoyl‐substituted Meldrum's acid, i.e., a 5‐[(arylamino)hydroxymethylene]‐2,2‐dimethyl‐1,3‐dioxane‐4,6‐dione of type 1 and a secondary amine as nucleophile strongly accelerated the rate of their reaction. The reason for this phenomenon observed, during our previous research, remained, however, unclear. To elucidate the mechanism of this reaction, we assumed and...
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Copper(II) complexes with substituted imidazole and chlorido ligands: X-ray, UV-Vis, magnetic and EPR studies and chemotherapeutic potential
PublicationCrystal structures, UV-Vis and EPR spectra and magnetic properties of four copper(II) complexes with chloride anions and 4-methylimidazole, 2-ethylimidazole, 2-isopropylimidazole or 2-ethyl-4-methylimidazole are described. In the solid state three of the complexes are mononuclear and one complex with 2-ethylimidazole is binuclear with bridging chlorido ions. UV-Vis spectra of the methanolic solutions of the complexes show LMCT...
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Eco-Friendly Ether and Ester-Urethane Prepolymer: Structure, Processing and Properties
PublicationThis study concerns bio-based urethane prepolymers. The relationship between the chemical structure and the thermal and processing parameters of bio-based isocyanate-terminated ether and ester-urethane prepolymers was investigated. Bio-based prepolymers were obtained with the use of bio-monomers such as bio-based diisocyanate, bio-based polyether polyol or polyester polyols. In addition to their composition, the bio-based prepolymers...
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublicationGranulocyte 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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Phosphinophosphoranes: Mixed-Valent Phosphorus Compounds with Ambiphilic Properties
PublicationHerein, we present a simple synthesis of mixed-valent phosphinophosphoranes bearing three- and five-coordinate phosphorus centers. Compounds with phosphorus–phosphorus bonds were synthesized via a reaction of lithium phosphides RR′PLi with cat2PCl (cat = catecholate), whereas derivatives with methylene-linked phosphorus centers were obtained via a reaction of phosphanylmethanides RR′CH2Li with cat2PCl. The presence of accessible...
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The SERRATE protein is involved in alternative splicing in Arabidopsis thaliana
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The SERRATE protein is involved in alternative splicing in Arabidopsis thaliana
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H2AX phosphorylation, its role in DNA damage response and cancer therapy
PublicationDouble-strand breaks (DSBs) are the most deleterious DNA lesions, which, if left unrepaired, may have severe consequences for cell survival, as they lead to chromosome aberrations, genomic instability, or cell death. Various physical, chemical, and biological factors are involved in DSB induction. Cells respond to DNA damage by activating the so-called DNA damage response (DDR), a complex molecular mechanism developed to detect...
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Isolation and identification of the restriction endonuclease Ptal fromPhormidium tadzschicicum, an isoschizomer of BspMII
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Targeted DNA oxidation by LSD1–SMAD2/3 primes TGF-β1/ EMT genes for activation or repression
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Endogenous oxidative DNA base modifications analysed with repair enzymes and GC/MS technique
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TspGWI, a thermophilic class-IIS restriction endonuclease from Thermus sp.,recognizes novel asymmetric sequence 5´-ACGGA(N11/9)-3
PublicationA novel prototype class-IIS restriction endonuclease, TspGWI, was isolated from the thermophilic bacterium Thermus sp. GW. The recognition sequence and cleavage positions have been established: TspGWI recognizes the non-palindromic 5-bp sequence 5′-ACGGA-3′ and cleaves the DNA 11 and 9 nt downstream in the top and bottom strand, respectively. In addition, an accompanying endonuclease, TspGWII, an isoschizomer of Pst I, was found...
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DNAffinity: a machine-learning approach to predict DNA binding affinities of transcription factors
PublicationWe present a physics-based machine learning approach to predict in vitro transcription factor binding affinities from structural and mechanical DNA properties directly derived from atomistic molecular dynamics simulations. The method is able to predict affinities obtained with techniques as different as uPBM, gcPBM and HT-SELEX with an excellent performance, much better than existing algorithms. Due to its nature, the method can...
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Defining a novel domain that provides an essential contribution to site-specific interaction of Rep protein with DNA
PublicationAn essential feature of replication initiation proteins is their ability to bind to DNA. In this work, we describe a new domain that contributes to a replication initiator sequence-specific interaction with DNA. Applying biochemical assays and structure prediction methods coupled with DNA–protein crosslinking, mass spectrometry, and construction and analysis of mutant proteins, we identified that the replication initiator of the...
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On homotopies of morphisms and admissible mappings
PublicationThe notion of homotopy in the category of morphisms introduced by G´orniewicz and Granas is proved to be equivalence relation which was not clear for years. Some simple properties are proved and a coincidence point index is described.
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On the Origin of Protein Superfamilies and Superfolds
PublicationDistributions of protein families and folds in genomes are highly skewed, having a small number of prevalent superfamiles/superfolds and a large number of families/folds of a small size. Why are the distributions of protein families and folds skewed? Why are there only a limited number of protein families? Here, we employ an information theoretic approach to investigate the protein sequence-structure relationship that leads to...
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Principles and Developments of Solid-Phase Microextraction
PublicationSample preparation has been commonly considered a critical step of the analytical process. In this sense, remarkable efforts have been made to develop efficient sample preparation techniques which could overcome the limitations of conventional approaches. Since its inception in the early 1990’s, solid-phase microextraction (SPME) has become a widespread miniaturized sample preparation technique for extraction and preconcentration...
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Exergy Losses in the Szewalski Binary Vapor Cycle
PublicationIn this publication, we present an energy and exergy analysis of the Szewalski binary vapor cycle based on a model of a supercritical steam power plant. We used energy analysis to conduct a preliminary optimization of the cycle. Exergy loss analysis was employed to perform a comparison of heat-transfer processes, which are essential for hierarchical cycles. The Szewalski binary vapor cycle consists of a steam cycle bottomed with...
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A Model of Thermal Energy Storage According to the Convention of Bond Graphs (BG) and State Equations (SE)
PublicationThe main advantage of the use of the Bond Graphs method and State Equations for modeling energy systems with a complex structure (marine power plants, hybrid vehicles, etc.) is the ability to model the system components of different physical nature using identical theoretical basis. The paper presents a method of modeling thermal energy storage, which is in line with basic BG theory. Critical comments have been put forward concerning...
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Propagation of initially sawtooth periodic and impulsive signals in a quasi-isentropic magnetic gas
PublicationThe characteristics of propagation of sawtooth periodic and impulsive signals at a transducer are analytically studied in this work. A plasma under consideration is motionless and uniform at equilibrium, and its perturbations are described by a system of ideal magnetohydrodynamic equations. Some generic heating/cooling function, which in turn depends on equilibrium thermodynamic parameters, may destroy adiabaticity of a flow and...
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CAUSALITY IN MODELS OF THERMAL PROCESSES IN SHIP ENGINE ROOMS WITH THE USE OF BOND GRAPH (BG) METHOD
PublicationWith a single approach to modeling elements of different physical nature, the method of Bond Graph (BG) is particularly well suited for modeling energy systems consisting of mechanical, thermal, electrical and hydraulic elements that operate in the power system engine room. The paper refers to the earlier presented new concept of thermal process modeling using the BG method. The authors own suggestions for determining causality...
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Hysteresis curves for some periodic and aperiodic perturbations in magnetosonic flow
PublicationA thermodynamic relation between perturbations of pressure and mass density in the magnetohydrodynamic flow is theoretically studied. Planar magnetohydrodynamic perturbations with the wave vector, which forms a constant angle with the equilibrium magnetic field, are under study. The theory considers thermal conduction of a plasma and the deviation from adiabaticity of a flow due to some kind of heating–cooling function. It also...