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Wyniki wyszukiwania dla: computational grounded theory
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JOURNAL OF COMPUTATIONAL CHEMISTRY
Czasopisma -
Theory of systems & cybernetics as a bridge between theory and practice. .
PublikacjaW pracy przedstawiono sposoby posługiwania się Teorią Systemów i Cybernetyką celem identyfikacji efektu synergii między nauką i działalnością praktyczną.
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On the Structure of Time in Computational Semantics of a Variable-Step Solver for Hybrid Behavior Analysis
PublikacjaHybrid dynamic systems combine continuous and discrete behavior. Often, computational approaches are employed to derive behaviors that approximate the analytic solution. An important part of this is the approximation of differential equation behavior by numerical integration. The accuracy and computational efficiency of the integration usually depend on the complexity of the method and its implicated approximation errors, especially...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublikacjaThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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The computational complexity of the backbone coloring problem for planar graphs with connected backbones
PublikacjaIn the paper we study the computational complexity of the backbone coloring problem for planar graphs with connected backbones. For every possible value of integer parameters λ≥2 and k≥1 we show that the following problem: Instance: A simple planar graph GG, its connected spanning subgraph (backbone) HH. Question: Is there a λ-backbone coloring c of G with backbone H such that maxc(V(G))≤k? is either NP-complete or polynomially...
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Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models
PublikacjaDifferent computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C2H2 molecules. The computations are carried out at the static and static-plus-polarization levels for describing the interaction forces and the correlation–polarization contributions are found to be an essential component for the correct...
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Electro-mechanical shear buckling of piezoelectric nanoplate using modified couple stress theory based on simplified first order shear deformation theory
PublikacjaThis paper studies the electro-mechanical shear buckling analysis of piezoelectric nanoplate using modified couple stress theory with various boundary conditions.In order to be taken electric effects into account, an external electric voltage is applied on the piezoelectric nanoplate. The simplified first order shear deformation theory (S-FSDT) has been employed and the governing differential equations have been obtained using...
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On constitutive relations in the resultatnt non-linear theory of shells
PublikacjaThe authors summarize their current research in the field of constitutive modelling in the framework of non-linear 6-parameter shell theory. In particular the description of isotropic, multilayered composite and functionally graded shells is presented.
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Applying computational intelligence to acoustics.
PublikacjaW artykule przedstawiono przegląd wybranych zagadnień związanych z zastosowaniem metod inteligencji obliczeniowej w akustyce. Zaprezentowane metody obejmują m.in. sztuczne sieci neuronowe, zbiory przyblizone, logikę rozmytą, algorytmy genetyczne. Problematyka akustyczna dotyczy z kolei klasyfikacji dźwięków muzycznych, inteligentnego przetwarzania muzyki, inteligentnego sterowania trakturą organową oraz obiektywizacji metody oceny...
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Grand Challenges on the Theory of Modeling and Simulation
PublikacjaModeling & Simulation (M&S) is used in many different fields and has made many significant contributions. As a field in its own right, there have been many advances in methodologies and technologies. In 2002 a workshop was held in Dagstuhl, Germany, to reflect on the grand challenges facing M&S. Ten years on, a series of M& S Grand Challenge activities are marking a decade of progress and are providing an opportunity to reflect...
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The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Differential Quadrature Method for Dynamic Buckling of Graphene Sheet Coupled by a Viscoelastic Medium Using Neperian Frequency Based on Nonlocal Elasticity Theory
PublikacjaIn the present study, the dynamic buckling of the graphene sheet coupled by a viscoelastic matrix was studied. In light of the simplicity of Eringen's non-local continuum theory to considering the nanoscale influences, this theory was employed. Equations of motion and boundary conditions were obtained using Mindlin plate theory by taking nonlinear strains of von Kármán and Hamilton's principle into account. On the other hand, a...
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Buckling analysis of piezo-magnetoelectric nanoplates in hygrothermal environment based on a novel one variable plate theory combining with higher-order nonlocal strain gradient theory
PublikacjaIn the present investigation, a new first-order shear deformation theory (OVFSDT) on the basis of the in-plane stability of the piezo-magnetoelectric composite nanoplate (PMEN) has been developed, and its precision has been evaluated. The OVFSDT has many advantages compared to the conventional first-order shear deformation theory (FSDT) such as needless of shear correction factors, containing less number of unknowns than the existing...
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Elastoplastic material law in 6-parameter nonlinear shell theory
PublikacjaWe develop the elastoplastic constitutive relations for nonlinear exact 6-parameter shell theory. A J2-type theory with strain hardening is formulated that takes into account asymmetric membrane strain measures. The incremental equations are solved using implicit Euler scheme with closest point projection algorithm. The presented test example shows the correctness of the proposed approach. Influence of micropolar material parameters...
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COMPUTATIONAL MATERIALS SCIENCE
Czasopisma -
On Applications of Elements Modelled by Fractional Derivatives in Circuit Theory
PublikacjaIn this paper, concepts of fractional-order (FO) derivatives are reviewed and discussed with regard to element models applied in the circuit theory. The properties of FO derivatives required for the circuit-level modeling are formulated. Potential problems related to the generalization of transmission-line equations with the use of FO derivatives are presented. It is demonstrated that some formulations of FO derivatives have limited...
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Analysis of muscles behaviour. Part II. The computational model of muscles group acting on the elbow joint
PublikacjaThe purpose of this paper is to present the computational model of muscles' group describing the movements of flexion/extension at the elbow joint in the sagittal plane of the body when the forearm is being kept in the fixed state of supination/pronation. The method ofevaluating the muscle forces is discussed in detail. This method is the basis for the quantitative and qualitative verification of the proposed computational model...
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Facing the brainstorming theory. A case of requirements elicitation
PublikacjaKnowledge is still considered to be power and its externalization makes it possible for others to use that power. In this paper, we examine the theory of brainstorming, and the claim by father Alex Osborn that in a group session an individual can think of twice as many ideas than working alone. In the context of requirements elicitation, we performed an experiment on a “nominal” and a “real” group of participants, following a procedure...
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Design and computational fluid dynamics analysis of the last stage of innovative gas-steam turbine
PublikacjaResearch regarding blade design and analysis of flow has been attracting interest for over a century. Meanwhile new concepts and design approaches were created and improved. Advancements in information technologies allowed to introduce computational fluid dynamics and computational flow mechanics. Currently a combination of mentioned methods is used for the design of turbine blades. These methods enabled us to improve flow efficiency...
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From fluid mechanics backgrounds to modern field theory
PublikacjaOur presentation keeps a historical line of reasoning, since we start from old concepts of fluid mechanics and finish on concepts of modern field theory. We want to show that some facts from the nature phenomena, which have firstly been discovered on the ground of fluid mechanics, were next incorporated into physics and later become the important pattern for whole mathematical physics. Especially, well-known continuum models, which...
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Modeling of Performance, Reliability and Energy Efficiency in Large-Scale Computational Environment
PublikacjaLarge scale of complexity of distributed computational systems imposes special challanges for prediction of quality in such systems.Existing quality models for lower-scale systems include functionality,performance,reliability,flexibility and usability.Among these attributes,performance and reliability have a particular significance to the large-scale systems computing quality modeling due to their strong dependence on the system...
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ECG measurement in the bathtub - one side of the bathtub is grounded, drl outside the bathtub - men
Dane BadawczeThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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Optimized Computational Intelligence Model for Estimating the Flexural Behavior of Composite Shear Walls
PublikacjaThis article presents a novel approach to estimate the flexural capacity of reinforced concrete-filled composite plate shear walls using an optimized computational intelligence model. The proposed model was developed and validated based on 47 laboratory data points and the Transit Search (TS) optimization algorithm. Using 80% of the experimental dataset, the optimized model was selected by determining the unknown coefficients of...
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Modeling of Performance, Reliability and Energy Efficiency in Large-Scale Computational Environments
PublikacjaLarge scale of complexity of distributed computational systems imposes special challenges for prediction of quality in such systems. Existing quality models for lower-scale systems include functionality, performance, reliability, flexibility and usability. Among these attributes, performance and reliability have a particular significance to the large-scale systems computing quality modeling due to their strong dependence on the...
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Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublikacjaDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
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Product Graph Invariants with Applications in the Theory of Information
PublikacjaThere are a large number of graph invariants. In the paper, we consider some of them, e.g. the independence and chromatic numbers. It is well know that we cannot efficiently calculate these numbers for arbitrary graphs. In the paper we present relations between these invariants and concepts from the theory of information. Concepts such as source coding and transmission over a noisy channel with zero probability of error are modeled...
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Elastoplastic law of Cosserat type in shell theory with drilling rotation
PublikacjaWithin the framework of six-parameter non-linear shell theory, with strain measures of the Cosserat type, we develop small-strain J2-type elastoplastic constitutive relations. The relations are obtained from the Cosserat plane stress relations assumed in each shell layer, by through-the-thickness integration employing the first-order shear theory. The formulation allows for unlimited translations and rotations. The constitutive...
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Introducing a Computational Method to Retrofit Damaged Buildings under Seismic Mainshock-Aftershock Sequence
PublikacjaRetrofitting damaged buildings is a challenge for engineers, since commercial software does not have the ability to consider the local damages and deformed shape of a building resulting from the mainshock record of an earthquake before applying the aftershock record. In this research, a computational method for retrofitting of damaged buildings under seismic mainshock-aftershock sequences is proposed, and proposed computational...
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Investigating an Optimal Computational Strategy to Retrofit Buildings with Implementing Viscous Dampers
PublikacjaCivil engineering structures may seriously suffer from different damage states re-sult of earthquakes. Nowadays, retrofitting the existing buildings is a serious need among designers. Two important factors of required performance level and cost of retrofitting play a crucial role in the retrofitting approach. In this study, a new optimal computational strategy to retrofit structures by implementing linear Viscous Dampers (VDs)...
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Maxillary sinus aeration analysis using computational fluid dynamics
PublikacjaThe maxillary sinus aeration using the computational fluid dynamics (CFD) method based on individual adult patients’ computed tomography (CT) scans were analyzed. The analysis was based on CT images of 4 patients: one with normal nose anatomy and three with nasal septal deviation (NSD) and concha bullosa (CB). The CFD simulation was performed using the Reynolds-Average Simulation approach and turbulence closure based on linear...
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Efficient knowledge-based optimization of expensive computational models using adaptive response correction
PublikacjaComputer simulation has become an indispensable tool in engineering design as they allow an accurate evaluation of the system performance. This is critical in order to carry out the design process in a reliable manner without costly prototyping and physical measurements. However, high-fidelity computer simulations are computationally expensive. This turns to be a fundamental bottleneck when it comes to design automation using numerical...
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Optimization of hydrodynamic vortex separator for removal of sand particles from storm water by computational fluid dynamics
PublikacjaStorm water treatment has been gradually acknowledged for the removal of pollutants from urban areas using the hydro cyclone separation technique. The separation efficiency of the hydrodynamic vortex separator (HDVS) is a complex phenomenon. With the aim enhance the separation potency of HDVS for storm runoff to get rid of sand particles, the HDVS with different structural configurations was studied by computational fluid dynamics....
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Computational fluid dynamics simulation of heat transfer from densely packed gold nanoparticles to isotropic media
PublikacjaThis work aims to determine and compare heat generation and propagation of densely packed gold nanoparticles (Au NPs) induced by a resonant laser beam (532 nm) according to the Mie theory. The heat flux propagation is transferred into the materials, which here are: silica glass; soda-lime-silica glass; borosilicate glass; polymethyl methacrylate (PMMA); polycarbonate (PC); and polydimetylosiloxane (PDMS). This analysis aims to...
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Theory of valence-band and core-level photoemission from plutonium dioxide
PublikacjaThe correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band photoemission spectra, is obtained. The calculations yield a nonmagnetic ground state that is characterized by a noninteger filling of the plutonium 5f shell. The noninteger filling as well as the satellites...
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Electromagnetic forced vibrations of composite nanoplates using nonlocal strain gradient theory
PublikacjaThis article is intended to analyze forced vibrations of a piezoelectric-piezomagnetic ceramic nanoplate by a new refined shear deformation plate theory in conjunction with higher-order nonlocal strain gradient theory. As both stress nonlocality and strain gradient size-dependent effects are taken into account using the higher-order nonlocal strain gradient theory, the governing equations of the composite nanoplate are formulated....
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublikacjaAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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Applications of computational intelligence techqniues to acoustics
PublikacjaCelem artykułu jest przegląd wybranych zastosowań metod inteligentnych w akustyce, a w szczególności w szeroko rozumianej inżynierii dźwięku. Przedstawione badania i eksperymenty były prowadzone w oparciu o sztuczne sieci neuronowe, metodę zbiorów przybliżonych, logiką rozmytą, grafy przepływowe Pawlaka oraz algorytmy genetyczne. Rozwiązywane problemy dotyczyły klasyfikacji dźwięków muzycznych, rozpoznawania fraz muzycznych, przetwarzania...
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Computational intelligence-aided character animation
PublikacjaW pracy przedstawiono pokrótce metody animacji komputerowej, a także podano zasady oceny jakości wyniku animacji postaci. Dodatkowo dokonano przeglądu metod inteligentnych stosowanych w animacji komputerowej i w dziedzinach pokrewnych. W badaniach skupiono się na animacji ruchu w kontekście uzyskiwanej ekspresji. Podano reguły stosowane w animacji tradycyjnej oraz wyznaczono parametry opisujące fazy ruchu w odniesieniu do poszczególnych...
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Computational fluid dynamics - lustres and shadows.
PublikacjaThe paper is devoted to the different aspects of CFD. The advantages of this concept are evident and obvious; powerfuk and effective tools bring this technology closer to the quantifiable world. However, certain weaknesses in this structure are apparent. Sometimes, a simplistic tendency towards simplifications and facilitations may degenerate and lead to negative behaviours and signs. These have not been serious up to date, but...
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Computational modelling of the modification of epoxy resins
PublikacjaSymulacja komputerowa właściwości fizycznych sieci żywic epoksydowych (DGEBA/DDM) modyfikowanych związkami akrylowymi przy użyciu programu Cheops® MillionZillion Software.
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Computational studies of a hypocycloidal electron monochromator
PublikacjaPrzeprowadzono badania hipocykolidalnego monochromatora elektronów, wykorzystując komputerowy program optyki elektronowej CPO-3D. Obliczono i przeprowadzono analizę torów elektronów w wiązce o zadanym rozmyciu kątowym przechodzącej przez monochromator. Ustalono, że rozdzielczość energetyczna monochromatora jest wyższa niż odpowiadającego mu monochromatora trochoidalnego.
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On Computational Aspects of Greedy Partitioning of Graphs
PublikacjaIn this paper we consider a problem of graph P-coloring consisting in partitioning the vertex set of a graph such that each of the resulting sets induces a graph in a given additive, hereditary class of graphs P. We focus on partitions generated by the greedy algorithm. In particular, we show that given a graph G and an integer k deciding if the greedy algorithm outputs a P-coloring with a least k colors is NP-complete for an infinite...
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Connection matrix theory for discrete dynamical systems
PublikacjaIn [C] and [F1] the connection matrix theory for Morse decomposition is developedin the case of continuous dynamical systems. Our purpose is to study the case of discrete timedynamical systems.
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Theory of industrial clusters
PublikacjaW niniejszym rozdziale zostały przedstawione podstawy teoretyczne klastrów, a w szczególności stosowane definicje i klasyfikacje gron oraz determinanty ich rozwoju. Autorka wyjaśnia również zjawisko powstawania klastrów i przedstawia korzyści płynące ze współpracy w gronie. Obszerną część artykułu stanowi przegląd metod stosowanych w badaniach struktur klastrowych. Autorka zamieściła również charakterystyki wybranych regionów opartych...
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The potential of computational methods for the categorization of architectural objects on the example of media architecture
PublikacjaThe paper presents an example of the categorization of architectural objects and assessment of the characteristics of urban space, based on the analysis of specific features of architectural objects and urban landscape. The conducted analysis refers to media architecture and is presented in the complex context of the development of media solutions. The field of influence of IT on architecture is also stressed, both on the architect’s...
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Modeling of Composite Shells in 6-Parameter Nonlinear Theory with Drilling Degree of Freedom
PublikacjaWithin the framework of a 6-parameter nonlinear shell theory, with strain measures of Cosserat type, constitutive relations are proposed for thin elastic composite shells. The material law is expressed in terms of five engineering constants of classical anisotropic continuum plus an additional parameter accounting for drilling stiffness. The theory allows for unlimited displacements and rotations. A number of examples are presented...
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Some accelerationist remarks on Marcuse’s drives theory and his dialectics of civilization
PublikacjaMarcuse’s theory of civilization offers a promising Freud-Marx synthesis. His approach, best articulated in Eros and Civilization, aims at a thorough reformulation of the Freudian drive doctrine to render it more historical and concatenate it to the problem of structural violence and the institutionalized (and internalized) mechanism of repression. I claim that the said reformulation provides a cornerstone for Marcuse’s highly...
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Molecular dynamics and verisimilitude - to what extent can one trust a computational simulation?
PublikacjaFor the last several tens of years, computer simulations have become of undeniable importance. Molecular Dynamics (MD) simulation techniques are used to examine the phenomena which occur at the level that cannot be observed directly. Thus, they can be successfully exploited in many different scientific fields such as: materials science, applied mathematics and theoretical physics, biochemistry, biophysics or drug design. Despite...
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A Computational Analysis of the Aerodynamic and Aeromechanical Behavior of a Thermo-Well for Steam Temperature Measurement in a Steam Turbine
PublikacjaThe goal of the paper is twofold: firstly, it presents computational fluid dynamics analysis for finding maximum unsteady flow forces (and their frequencies) acting on a thermo-well for measuring steam temperature in a steam turbine control stage and secondly, it presents computational solid dynamics analysis of possibility of entry into resonance of the thermowell structure. There have been analyzed two cases of flow with changing...
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Computational analysis of an infinite magneto-thermoelastic solid periodically dispersed with varying heat flow based on non-local Moore–Gibson–Thompson approach
PublikacjaIn this investigation, a computational analysis is conducted to study a magneto-thermoelastic problem for an isotropic perfectly conducting half-space medium. The medium is subjected to a periodic heat flow in the presence of a continuous longitude magnetic field. Based on Moore–Gibson–Thompson equation, a new generalized model has been investigated to address the considered problem. The introduced model can be formulated by combining...