• Journal of the Korean Ceramic Society
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• v.34 no.7
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• pp.713-721
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• 1997

Molecular dynamic (MD) simulations with new interatomic potential function including the covalent bond were performed on the phase transition of $\alpha$-quartz-type GeO2 under high pressure. The optimized crystal structure and the pressure dependence of the lattice constant showed higher reproducibility than the previous models and were in very good agreement with the experimental data. A phase transition of $\alpha$-quartz and $\alpha$-quartz-type GeO2 by simulation was found approximately 24 GPa and 6-7 GPa, respectively. This phase transition involved an abrupt volume shrinkage and showed 4-6 coordination mixed structure with the increasing in the coordination number of cation.

• Proceedings of the Korea Society for Simulation Conference
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• 2000.11a
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• pp.78-83
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• 2000

본 논문은 영광 1호기 원자력발전소를 기준발전소로 하여 개발된 PRE-MARK 소개 및 PRE-MARK을 기반으로 개발된 노심모델의 결과를 제시하고자 하는 것을 주된 목적으로 하고 있다. 노심 모델개발에는 REMARK 모델 프로그램을 기반으로 개발된 PRE-MARK를 이용하였으며, PRE-MARK의 주요 특징으로는 노심모델 입력자료를 노심설계코드 및 Lattice코드로부터 자동으로 생성하며 GUI 기반으로 변경된 REMARK으로 입력하여 노심모델을 구동함과 동시에 실시간으로 중요 변수의 현재 값들을 그래프로 도시해줌으로 조율 (Tuning) 상수를 용이하게 결정할 수 있도록 하는 것이다 또한 BOL 및 EOL에서 HFP 평형 Xenon 조건에서의 제어봉 위치에 따른 제어봉가(Rod worth)를 영광 1호기 12주기 NDR(Nuclear Design Report)과 비교하고, 원자로정지 이후 BOL, MOL 및 EOL에서의 시간에 따른 Xenon의 반응도 영향을 비교함으로 개발된 모델의 건전성을 입증하였다.

• Advances in nano research
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• v.13 no.2
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• pp.121-134
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• 2022

Emerge of nanotechnology impacts all aspects of humans' life. One of important aspects of the nanotechnology and nanoparticles (NPs) is in the food production industry. The safety of such foods is not well recognized and producing safe foods using nanoparticles involves delicate experiments. In this study, we aim to incorporate intelligent computer simulation in predicting safety degree of nanofoods. In this regard, the safety concerns on the nano-foods are addressed considering cytotoxicity levels in metal oxides nanoparticles using adaptive neuro-fuzzy inference system (ANFIS) and response surface method (RSM). Three descriptors including chemical bond length, lattice energy and enthalpy of formation gaseous cation of 15 selected NPs are examined to find their influence on the cytotoxicity of NPs. The most effective descriptor is selected using RSM method and dependency of the toxicity of these NPs on the descriptors are presented in 2D and 3D graphs obtained using ANFIS technique. A comprehensive parameters study is conducted to observe effects of different descriptors on cytotoxicity of NPs. The results indicated that combinations of descriptors have the most effects on the cytotoxicity.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.37 no.1
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• pp.9-16
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• 2024

Using the proper orthogonal decomposition (POD) based intrusive reduced order model (ROM), the total degrees of freedom of the structural system can be significantly reduced and the critical time step satisfying the conditional stability increases in the explicit time integrations. In this study, therefore, the changes in the critical time step in the explicit time integrations are investigated using both the POD-ROM and Voronoi-cell lattice model (VCLM). The snapshot matrix is composed of the data from the structural response under the arbitrary dynamic loads such as seismic excitation, from which the POD-ROM is constructed and the predictive capability is validated. The simulated results show that the significant reduction in the computational time can be achieved using the POD-ROM with sufficiently ensuring the numerical accuracy in the seismic analyses. In addition, the validations show that the POD based intrusive ROM is compatible with the Voronoi-cell lattice based explicit dynamic analyses. In the future study, the research results will be utilized as an elemental technology for the developments of the real-time predictive models or monitoring system involving the high-fidelity simulations of structural dynamics.

• Korean Journal of Mineralogy and Petrology
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• v.33 no.3
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• pp.143-152
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• 2020

Birnessite is a layered manganese oxide mineral with ~7 Å of d-spacing. Because of its high cation exchange capacity, birnessite greatly impacts the chemical compositions of ground water and fluids in sediment pores. Understanding the cation exchange mechanisms requires atomistic investigations of the crystal structures and coordination environments of hydrated cations in the interlayer. In this study, we conducted classical molecular dynamics (MD) simulations, an atomistic simulation method of computational mineralogy, for triclinic Na-birnessite and K-birnessite whose chemical formula are from previous experiments. We report our MD simulation results of the crystal structures, coordination environments of Na⁺ and K⁺, and the polytypes of birnessite and compare them with available experimental results. The simulation results well reproduced experimental lattice parameters and provided atomic level information for the interlayer cation and water molecule sites that are difficult to distinguish in X-ray experiments. We also report that the polytype of the Mn octahedral sheets is identical between Na- and K-birnessite, but the cation positions differ from each other, demonstrating a correlation between the coordination environment of the interlayer cations and the crystal lattice parameters. This study shows that MD simulations are very promising in elucidating ion exchange reactions of birnessite.

• 한국지구물리탐사학회:학술대회논문집
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• 2006.06a
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• pp.201-206
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• 2006

Earth sciences is undergoing a gradual but massive shift from description of the earth and earth systems, toward process modeling, simulation, and process visualization. This shift is very challenging because the underlying physical and chemical processes are often nonlinear and coupled. In addition, we are especially challenged when the processes take place in strongly heterogeneous systems. An example is two-phase fluid flow in rocks, which is a nonlinear, coupled and time-dependent problem and occurs in complex porous media. To understand and simulate these complex processes, the knowledge of underlying pore-scale processes is essential. This paper presents a new attempt to use pore-scale simulations for understanding physical properties of rocks. A rigorous pore-scale simulator requires three important traits: reliability, efficiency, and ability to handle complex microstructures. We use the Lattice-Boltzmann (LB) method for singleand two-phase flow properties, finite-element methods (FEM) for elastic and electrical properties of rocks. These rigorous pore-scale simulators can significantly complement the physical laboratory, with several distinct advantages: (1) rigorous prediction of the physical properties, (2) interrelations among the different rock properties in a given pore geometry, and (3) simulation of dynamic problems, which describe coupled, nonlinear, transient and complex behavior of Earth systems.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.40 no.7
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• pp.441-448
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• 2016

The thrust force created by a propeller depends on the incoming flow velocity and the rotational velocity of the propeller. The performance of the propeller can be described by dimensionless variables, advanced ratio, thrust coefficient, and power coefficient. This study included the application of the immersed boundary lattice Boltzmann method (IBLBM) with the stereo lithography (STL) file of the rotating object for performance analysis. The immersed boundary method included the addition of the external force term to the LB equation defined by the velocity difference between the lattice points of the propeller and the grid points in the domain. The flow by rotating a 4-blade propeller was simulated with various Reynolds numbers (Re) (including 100, 500 and 1000), with advanced ratios in the range of 0.2~1.4 to verify the suggested method. The typical tendency of the thrust efficiency of the propeller was obtained from the simulation results of different advanced ratios. It was also necessary to keep the maximum mesh size ratio of the propeller surface to a grid size below 3. Additionally, a sufficient length of the downstream region in the domain was maintained to ensure the numerical stability of the higher Re and advanced ratio flow.

• Journal of Ocean Engineering and Technology
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• v.28 no.1
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• pp.55-63
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• 2014

In this paper, we propose an threshold-based Schur algorithm for estimating the media characteristics of sub-bottom multi-layers by using the signal generated by a parametric array transducer. We use the KZK model to generate a parametric array signal, and use the proposed threshold-based Schur algorithm for estimating the reflection coefficients of multiple sea bottom layers. Using computer simulation, we verify that the difference frequency component generated by the KZK model prevails over the signals of primary frequencies at long range. For the simulation, we use the transmit signal generated by the KZK and the reflected signal obtained from a lattice filter model for the seawater and sub-bottom of multi-level non-homogeneous layers. Through the simulation, we verify that the proposed threshold-based Schur algorithm can give much more accurate and efficient estimates of the reflection coefficients than methods using received signal, matched filter output signal, and normal Schur algorithm output.

• Proceedings of the IEEK Conference
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• 2002.06b
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• pp.45-48
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• 2002

This paper discusses the surface roughness of negative chemically amplified resists, SAL601 exposed by I-beam direct writing. system. Surface roughness, as measured by atomic force microscopy, have been simulated and compared to experimental results. Molecular-scale simulator predicts the roughness dependence on material properties and process conditions. A chemical amplification is made to occur in the resists during PEB process. Monte-Carlo and exposure simulations are used as the same program as before. However, molecular-scale PEB simulation has been remodeled using a two-dimensional molecular lattice representation of the polymer matrix. Changes in surface roughness are shown to correlate with the dose of exposure and tile baking time of PEB process. The result of simulation has a similar tendency with that of experiment.

• Nuclear Engineering and Technology
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• v.54 no.2
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• pp.764-769
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• 2022

The United Arab Emirates is currently building and operating four units of the APR-1400 developed by a South Korean vendor, Korea Electric Power Corporation (KEPCO). This paper attempts to perform APR-1400 reactor core analysis by using the well-known two-step method. The two-step method was applied to the APR-1400 first cycle using the open-source nodal diffusion code, KOMODO. In this study, the group constants were generated using CASMO-4 fuel transport lattice code. The simulation was performed in Hot Zero Power (HZP) at steady-state and transient conditions. Some typical parameters necessary for the Nuclear Design Report (NDR) were evaluated in this paper, such as effective neutron multiplication factor, control rod worth, and critical boron concentration for steady-state analysis. Other parameters such as reactivity insertion, power, and fuel temperature changes during the Reactivity Insertion Accident (RIA) simulation were evaluated as well. The results from KOMODO were verified using PARCS and SIMULATE-3 nodal core simulators. It was found that KOMODO gives an excellent agreement.