• Nuclear Engineering and Technology
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• v.50 no.5
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• pp.698-708
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• 2018

This article introduces a methodology of designing a wavelet operator suitable for multiscale modeling. The operator matrix transforms states of a multivariable system onto projection space. In addition, it imposes a specific structure on the system matrix in a multiscale environment. To be specific, the article deals with a diagonalizing transform that is useful for decoupled control of a system. It establishes that there exists a definite relationship between the model in the measurement space and that in the projection space. Methodology for deriving the multirate perfect reconstruction filter bank, associated with the wavelet operator, is presented. The efficacy of the proposed technique is demonstrated by modeling the point kinetics nuclear reactor. The outcome of the multiscale modeling approach is compared with that in the single-scale approach to bring out the advantage of the proposed method.

• Computers and Concrete
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• v.33 no.3
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• pp.325-340
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• 2024

The growing demands for sustainable and high-performance construction materials necessitate a deep understanding of their physicochemical properties by that of these heterogeneities. This paper presents a comprehensive review of the state-of-the-art hierarchical multiscale modeling approach aimed at predicting the intricate physicochemical characteristics of construction materials. Emphasizing the heterogeneity inherent in these materials, the review briefly introduces single-scale analyses, including the ab initio method, molecular dynamics, and micromechanics, through a scale-bridging technique. Herein, the limitations of these models are also overviewed by that of effectively scale-bridging methods of length or time scales. The hierarchical multiscale model demonstrates these physicochemical properties considering chemical reactions, material defects from nano to macro scale, microscopic properties, and their influence on macroscopic events. Thereby, hierarchical multiscale modeling can facilitate the efficient design and development of next-generation construction.

• Korean Chemical Engineering Research
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• v.45 no.6
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• pp.582-590
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• 2007

In view of the analysis of the phenomena and the prediction of the performance, mathematical modelling and simulation of a high temperature pilot reactor for water gas shift reaction (WGSR) has been carried out. Multiscale simulation incorporated computational fluid dynamics (CFD) technique, which has the capability to deal with the reactor shape, fluid and energy transport with extensive degree of accuracy, and process modeling technique, which, in turn is responsible for reaction kinetics and mass transport. This research employed multiscale simulation and the results were compared with those from process simulation. From multiscale simulation, the maximum conversion of was predicted approximately 0.85 and the maximum temperature at the reactor was calculated 720 K, resulting from the heat of reaction. Dynamic simulation was also performed for the time transient profile of temperature, conversion, etc. Considering the results, it is concluded that multiscale simulation is a safe and accurate technique to predict reactor behaviors, and consequently will be available for the design of commercial size chemical reactors as well as other commercial unit operations.

• Computers and Concrete
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• v.15 no.6
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• pp.865-878
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• 2015

In order to construct a multiscale model for the compressive strength of plain concrete columns with circular cross section subjected to central longitudinal compressive load, a column failure mechanism is proposed based on the theory of internal instability. Based on an energy analysis, the multiscale model is developed to describe the failure process and predict the column's compressive strength. Comparisons of the predicted results with experimental data show that the proposed multiscale model can accurately represent both the compressive strength of the concrete columns with circular cross section, and the effect of column size on its strength.

• Composite Materials and Engineering
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• v.3 no.3
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• pp.221-239
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• 2021

This paper presents a multiscale modeling method for sheet molding compound (SMC) composites through a novel bundle packing reconstruction algorithm based on a micro-CT (Computed Tomography) image processing. Due to the complex flow pattern during the compression molding process, the SMC composites show a spatially varying orientation and overlapping of fiber bundles. Therefore, significant inhomogeneity and anisotropy are commonly observed and pose a tremendous challenge to predicting SMC composites' properties. For high-fidelity modeling of the SMC composites, the statistical distributions for the fiber orientation and local volume fraction are characterized from micro-CT images of real SMC composites. After that, a novel bundle packing reconstruction algorithm for a high-fidelity SMC model is proposed by considering the statistical distributions. A method for evaluating specimen level's strength and stiffness is also proposed from a set of high-fidelity SMC models. Finally, the proposed multiscale modeling methodology is experimentally validated through a tensile test.

• Interaction and multiscale mechanics
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• v.4 no.3
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• pp.173-185
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• 2011

A multiscale modeling scheme that addresses the influence of the nanoparticle size in nanocomposites consisting of nano-sized spherical particles embedded in a polymer matrix is presented. A micromechanics-based constitutive model for nanoparticle-reinforced polymer composites is derived by incorporating the Eshelby tensor considering the interface effects (Duan et al. 2005a) into the ensemble-volume average method (Ju and Chen 1994). A numerical investigation is carried out to validate the proposed micromechanics-based constitutive model, and a parametric study on the interface moduli is conducted to investigate the effect of interface moduli on the overall behavior of the composites. In addition, molecular dynamics (MD) simulations are performed to determine the mechanical properties of the nanoparticles and polymer. Finally, the overall elastic moduli of the nanoparticle-reinforced polymer composites are estimated using the proposed multiscale approach combining the ensemble-volume average method and the MD simulation. The predictive capability of the proposed multiscale approach has been demonstrated through the multiscale numerical simulations.

• Nuclear Engineering and Technology
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• v.56 no.8
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• pp.3242-3254
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• 2024

With the increasing usage of nuclear energy, how to properly dispose nuclear waste becomes a critical issue. In this study, a multiscale modeling approach combining the experimental findings is presented to address the illitization process, its impact on transport properties, and system behavior of bentonite buffer in engineered barrier systems (EBS). Through the pore-scale modeling, reactive transport properties such as illite generation rate and effective diffusion coefficient of potassium ion as a function of porosity and temperature are quantified by employing the findings of hydrothermal reaction experiments of Bentonil-WRK. The capability of pore-scale modeling has been developed based on the Darcy-Brinkmann-Stokes equation, involving the processes of smectite illitization and clay swelling. Obtained reactive transport properties are utilized as input parameters for the macroscale modeling to predict the long-term behavior of bentonite buffer in EBS. As such, this study involves the whole workflow of quantifying the reaction parameters of smectite illitization through the hydrothermal reaction experiments, and numerically modeling the reactive transport process of smectite illitization in bentonite buffer of EBS from pore-scale to macroscale. The presented multiscale modeling findings are expected to provide reliable solution for safe nuclear waste disposal with EBS.

• KIISE Transactions on Computing Practices
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• v.20 no.10
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• pp.534-542
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• 2014

Multiscale modeling is a new simulation approach which can manage different spatial and temporal scales of system. In this study, as part of multiscale modeling research, we propose the way of combining two different simulation methods, molecular dynamics(MD) and stochastic rotation dynamics(SRD). Our conceptual implementations are based on LAMMPS, one of the well-known molecular dynamics programs. Our prototype of multiscale modeling follows the form of the third party implementation of LAMMPS. It added MD to SRD in order to simulate the boundary area of the simulation box. Because it is important to guarantee the seamless simulation, we also designed the overlap zones and communication zones. The preliminary experimental results showed that our proposed scheme is properly worked out and the execution time is also reduced.

• Nuclear Engineering and Technology
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• v.41 no.1
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• pp.11-20
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• 2009

Radiation effects on materials are inherently multiscale phenomena in view of the fact that various processes spanning a broad range of time and length scales are involved. A multiscale modeling approach to embrittlement of pressure vessel steels is presented here. The approach includes an investigation of the mechanisms of defect accumulation, microstructure evolution and the corresponding effects on mechanical properties. An understanding of these phenomena is required to predict the behavior of structural materials under irradiation. We used molecular dynamics (MD) simulations at an atomic scale to study the evolution of high-energy displacement cascade reactions. The MD simulations yield quantitative information on primary damage. Using a database of displacement cascades generated by the MD simulations, we can estimate the accumulation of defects over diffusional length and time scales by applying kinetic Monte Carlo simulations. The evolution of the local microstructure under irradiation is responsible for changes in the physical and mechanical properties of materials. Mechanical property changes in irradiated materials are modeled by dislocation dynamics simulations, which simulate a collective motion of dislocations that interact with the defects. In this paper, we present a multi scale modeling methodology that describes reactor pressure vessel embrittlement in a light water reactor environment.

• Computers and Concrete
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• v.5 no.4
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• pp.295-328
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• 2008

A previously published multiscale model for early-age cement-based materials [Pichler, et al.2007. "A multiscale micromechanics model for the autogenous-shrinkage deformation of early-age cement-based materials." Engineering Fracture Mechanics, 74, 34-58] is extended towards upscaling of viscoelastic properties. The obtained model links macroscopic behavior, i.e., creep compliance of concrete samples, to the composition of concrete at finer scales and the (supposedly) intrinsic material properties of distinct phases at these scales. Whereas finer-scale composition (and its history) is accessible through recently developed hydration models for the main clinker phases in ordinary Portland cement (OPC), viscous properties of the creep active constituent at finer scales, i.e., calcium-silicate-hydrates (CSH) are identified from macroscopic creep tests using the proposed multiscale model. The proposed multiscale model is assessed by different concrete creep tests reported in the open literature. Moreover, the model prediction is compared to a commonly used macroscopic creep model, the so-called B3 model.