• 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.21 no.4
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• pp.471-484
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• 2018

Refined analysis depicting mass transportation and physicochemical reaction and reasonable computing load with acceptable DOFs are the two major challenges of numerical simulation for concrete durability. Mesoscopic numerical simulation for chloride diffusion considering binder, aggregate and interfacial transition zone is unable to be expended to the full structure due to huge number of DOFs. In this paper, a multiscale approach of combining both mesoscopic model including full-graded aggregate and equivalent macroscopic model was introduced. An equivalent conversion of chloride content at the Interfacial Transition Layer (ITL) connecting both models was considered. Feasibility and relative error were discussed by analytical deduction and numerical simulation. Case study clearly showed that larger analysis model in multiscale model expanded the diffusion space of chloride ion and decreased chloride content in front of rebar. Difference for single-scale simulation and multiscale approach was observed. Finally, this paper addressed some worth-noting conclusions about the chloride distribution and rebar corrosion regarding the configuration of rebar placement, rebar diameter, concrete cover and exposure period.

• Nuclear Engineering and Technology
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• v.36 no.3
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• pp.229-236
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• 2004

Radiation hardening is a multiscale phenomenon involving various processes over a wide range of time and length. We present a multiscale model for estimating the amount of radiation hardening in pressure vessel steel in the environment of a light water reactor. The model comprises two main parts: molecular dynamics (MD) simulation and a point defect cluster (PDC) model. The MD simulation was used to investigate the primary damage caused by displacement cascades. The PDC model mathematically formulates interactions between point defects and their clusters, which explains the evolution of microstructures. We then used a dislocation barrier model to calculate the hardening due to the PDCs. The key input for this multiscale model is a neutron spectrum at the inner surface of reactor pressure vessel steel of the Younggwang Nuclear Power Plant No.5. A combined calculation from the MD simulation and the PDC model provides a convenient tool for estimating the amount of radiation hardening.

• Interaction and multiscale mechanics
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• v.2 no.4
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• pp.353-374
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• 2009

A new seamless multiscale simulation was developed for coupling the continuum model with its molecular dynamics. Kriging-based Finite Element Method (K-FEM) is employed to model the continuum base of the entire domain, while the molecular dynamics (MD) is confined in a localized domain of interest. In the coupling zone, where the MD domain overlaps the continuum model, the overall Hamiltonian is postulated by contributions from the continuum and the molecular overlays, based on a quartic spline scaling parameter. The displacement compatibility in this coupling zone is then enforced by the Lagrange multiplier technique. A multiple-time-step velocity Verlet algorithm is adopted for its time integration. The validation of the present method is reported through numerical tests of one dimensional atomic lattice. The results reveal that at the continuum/MD interface, the commonly reported spurious waves in the literature are effectively eliminated in this study. In addition, the smoothness of the transition from MD to the continuum can be significantly improved by either increasing the size of the coupling zone or expanding the nodal domain of influence associated with K-FEM.

• Nuclear Engineering and Technology
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• v.49 no.3
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• pp.569-575
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• 2017

One of the important requirements for the application of reduced-activation ferritic/martensitic (RAFM) steel is to retain proper mechanical properties under irradiation and high-temperature conditions. To simulate the yield strength and stress-strain curve of steels during high-temperature and irradiation conditions, a multiscale simulation method consisting of both microstructure and strengthening simulations was established. The simulation results of microstructure parameters were added to a superposition strengthening model, which consisted of constitutive models of different strengthening methods. Based on the simulation results, the strength contribution for different strengthening methods at both room temperature and high-temperature conditions was analyzed. The simulation results of the yield strength in irradiation and high-temperature conditions were mainly consistent with the experimental results. The optimal application field of this multiscale model was 9Cr series (7-9 wt.%Cr) RAFM steels in a condition characterized by 0.1-5 dpa (or 0 dpa) and a temperature range of $25-500^{\circ}C$.

• Wind and Structures
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• v.17 no.1
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• pp.1-19
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• 2013

A multiscale finite element method is applied to the Spalart-Allmaras turbulence model based detached-eddy simulation (DES). The multiscale arises from a decomposition of the scalar field into coarse (resolved) and fine (unresolved) scales. It corrects the lack of stability of the standard Galerkin formulation by modeling the scales that cannot be resolved by a given spatial discretization. The stabilization terms appear naturally and the resulting formulation provides effective stabilization in turbulent computations, where reaction-dominated effects strongly influence near-wall predictions. The multiscale DES is applied in the context of high-Reynolds flow over the Commonwealth Advisory Aeronautical Council (CAARC) standard tall building model, for both uniform and turbulent inflows. Time-averaged pressure coefficients on the exterior walls are compared with experiments and it is demonstrated that DES is able to resolve the turbulent features of the flow and accurately predict the surface pressure distributions under atmospheric boundary layer flows.

• Computers and Concrete
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• v.23 no.1
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• pp.69-80
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• 2019

Modeling approach for mesoscopic model of concrete depicting mass transportation and physicochemical reaction is important since there is growing demand for accuracy and computational efficiency of numerical simulation. Mesoscopic numerical simulation considering binder, aggregate and Interfacial Transition Zone (ITZ) generally produces huge number of DOFs, which is inapplicable for full structure. In this paper, a three-dimensional multiscale approach describing three-phase structure of concrete was discussed numerically. An effective approach generating random aggregate in polygon based on checking centroid distance was introduced. Moreover, ITZ elements were built by parallel expanding the surface of aggregates on inner side. By combining mesoscopic model including full-graded aggregate and macroscopic model, cases related to diffusivity and thickness of ITZ, volume fraction and grade of aggregate were studied regarding the consideration of multiscale compensation. Results clearly showed that larger analysis model in multiscale model expanded the diffusion space of chloride ion and decreased chloride content in front of rebar. Finally, this paper addressed some worth-noting conclusions about the chloride distribution and rebar corrosion regarding the configuration of, rebar diameter, concrete cover and exposure period.

• Nuclear Engineering and Technology
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• v.50 no.1
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• pp.1-17
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• 2018

This article reviews the multiscale nature of stress corrosion cracking (SCC) observed by high-resolution characterizations in austenite stainless steels and Ni-base superalloys in light water reactors (including boiling water reactors, pressurized water reactors, and supercritical water reactors) with related opinions. A new statistical summary and comparison of observed degradation phenomena at different length scales is included. The intrinsic causes of this multiscale nature of SCC are discussed based on existing evidence and related opinions, ranging from materials theory to practical processing technologies. Questions of interest are then discussed to improve bottom-up understanding of the intrinsic causes. Last, a multiscale modeling and simulation methodology is proposed as a promising interdisciplinary solution to understand the intrinsic causes of the multiscale nature of SCC in light water reactors, based on a review of related supporting application evidence.

• 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.

• Proceedings of the Korea Air Pollution Research Association Conference
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• 1999.04a
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• pp.185-186
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• 1999