• Journal of Microbiology and Biotechnology
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• v.13 no.5
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• pp.789-793
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• 2003

This study focused on the optimization of the illumination method for efficient use of light energies in a photobioreactor. In order to investigate the effect of radiator position, a model simulation study was carried out using Synechococcus sp. PCC 6301 and an internally radiating photobioreactor as a model system. The efficiency of light transfer in a photobioreactor was analyzed by estimating the average light intensity in a photobioreactor. The simulation result, indicate that there exists an optimal position of internal radiators, and that the optimal position varies with radiator number and cell concentration. When light radiators are placed at the optimal position, the average light intensity is about 30% higher than that obtained by placing radiators at the circumstance or center of a photobioreactor. The method presented in this work may be useful for improving light transfer efficiency in a photobioreactor.

• Proceedings of the KSME Conference
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• 2003.04a
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• pp.1972-1979
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• 2003

Transport of a scalar quantity, such as chemical concentration or temperature, is important in many engineering applications and environmental flows. Here we report on results obtained from the large eddy simulations of flow and concentration fields inside the tank performed using a spectral multi-domain technique. The computations were driven by specifying the impeller-induced flow at the blade tip radius (Yoon et al. $^{(1)}$). This study focused on the concentration development at different molecular diffusivities in a stirred tank operated under turbulent conditions. The main objective of the work presented here is to study the large-scale mixing structure at different molecular diffusivities in a stirred tank by using the large eddy simulation. The time sequence of concentration and flow fields shows the flow dependency of the concentration development. The presence of spatial inhomogenieties is detailed by observing the time variation of local concentration at different positions.

• 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.

• Bulletin of the Korean Chemical Society
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• v.33 no.1
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• pp.167-170
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• 2012

A test-area molecular dynamics simulation method for the vapor-liquid interface of argon through a Lennard-Jones intermolecular potential is presented in this paper as a primary study of interfacial systems. We found that the calculated density profile along the z-direction normal to the interface is not changed with time after equilibration and that the values of surface tension computed from this test-area method are fully consistent with the experimental data. We compared the thermodynamic properties of vapor argon, liquid argon, and argon in the vapor-liquid interface. Comparisons are made with kinetic and potential energies, diffusion coefficient, and viscosity.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.1880-1884
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• 2004

To analyze the fluid flow and thermal characteristics in a nanoscale system, the planar Poiseuille flow of a Lennar-Jones liquid through parallel plates formed by fixed atoms is studied using nonequilibrium molecular dynamics simulations. The role of important simulation parameters such as the channel width, the magnitude of external field, the temperatures of the top and bottom plates, and the interaction potential parameter between fluid and wall atoms, which affect flow patterns and heat transfer rate inside the channel, are investigated. Under the various simulation conditions, interesting phenomena deviated from the continuum predictions have found.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.574-578
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• 2013

In this work, the friction and diffusion coefficients of a tracer in a mesoscopic solvent are evaluated as a function of the tracer size by a hybrid molecular dynamics simulation where solute molecules evolve by Newton's equations of motion but the solvent evolves through the multi-particle collision dynamics. The friction coefficient is shown to scale linearly with the tracer size for larger tracers in accord with predictions of hydrodynamic theories. The diffusion coefficient of tracer is found to be inversely proportional to tracer size. The behavior of Stokes-Einstein formula is validated as a function of tracer size.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.20 no.11
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• pp.969-976
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• 2007

In this thesis, an anchoring energy in the upper and lower substrates of TFT-LCD cell has been modeled and applied in the numerical calculation of the molecular orientation of the TN-LCD. The molecular orientation of liquid crystals defined as tilt and twist angles was simulated using the Newton-Raphson method and the Gaussian integration method. From the results, the tilt and twist angles for the strong anchoring energy were proven to be coincide with those of the conventional results. on the other hand, for the weak anchoring energy, azimuth angles of the molecules were changed abruptly from $0^{\circ}\;to\;90^{\circ}$ near the middle area of the cell due to the balance of the anchoring energy and the elastic energy of the liquid crystals.

• Bulletin of the Korean Chemical Society
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• v.21 no.4
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• pp.434-440
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• 2000

We present the results of computer simulation for the steady shear flows of rodlike molecules using nonequi-librium molecular dynamics simulation (NEMD) method. The model particle is a rigid rod composed of lin-early connected 6-sites and the Lennard-Jones 12-6 potential governs interactions between sites in different molecules. The system of rodlike molecules exhibits the change of orientational structure, that is, isotropic-nematic transition at high shear rates. We elucidate the nature of the ordered system developed from an isotro-pic phase by steady shear through an analysis of various quantities: orientational order parameters, orientational pair correlation functions, orientational distribution function, and snapshots of configurations. The effects of temperature and density on the shear rate dependence of orientational structure are described.

• Interaction and multiscale mechanics
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• v.5 no.2
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• pp.115-129
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• 2012

Nanowires (NWs) have attracted intensive researches owing to the broad applications that arise from their remarkable properties. Over the last decade, immense numerical studies have been conducted for the numerical investigation of mechanical properties of NWs. Among these numerical simulations, the molecular dynamics (MD) plays a key role. Herein we present a brief review on the current state of the MD investigation of nanowires. Emphasis will be placed on the FCC metal NWs, especially the Cu NWs. MD investigations of perfect NWs' mechanical properties under different deformation conditions including tension, compression, torsion and bending are firstly revisited. Following in succession, the studies for defected NWs including the defects of twin boundaries (TBs) and pre-existing defects are discussed. The different deformation mechanism incurred by the presentation of defects is explored and discussed. This review reveals that the numerical simulation is an important tool to investigate the properties of NWs. However, the substantial gaps between the experimental measurements and MD results suggest the urgent need of multi-scale simulation technique.

• Tribology and Lubricants
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• v.39 no.1
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• pp.8-12
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• 2023

This study presents a molecular simulation of adhesion control between carbon nanotube (CNT) and Ag thin film deposited on silicon substrate. Rough and flat Ag thin film models were prepared to investigate the effect of surface roughness on adhesion force. Heat treatment was applied to the models to modify the adhesion characteristics of the Ag/CNT interface based on thermal wetting. Simulation results showed that the heat treatment altered the Ag thin film morphology by thermal wetting, causing an increase in contact area of Ag/CNT interface and the adhesion force for both the flat and rough models changed. Despite the increase in contact area, the adhesion force of flat Ag/CNT interface decreased after the heat treatment because of plastic deformation of the Ag thin film. The result suggests that internal stress of the CNT induced by the substrate deformation contributes in reduction of adhesion. Contrarily, heat treatment to the rough model increases adhesion force because of the expanded contact area. The contact area is speculated to be more influential to the adhesion force rather than the internal stress of the CNT on the rough Ag thin film, because the CNT on the rough model contains internal stress regardless of the heat treatment. Therefore, as demonstrated by simulation results, the heat treatment can prevent delamination or wear of CNT coating on a rough metallic substrate by thermal wetting phenomena.