• Bulletin of the Korean Chemical Society
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• 제32권5호
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• pp.1741-1744
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• 2011

• 한국자동차공학회논문집
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• 제12권1호
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• pp.106-113
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• 2004

Most of mechanical structures are composed of many substructures connected to one another by various types of mechanical joints. In automotive engineering, it is important to study these connected structures under various dynamic forces for the evaluations of fatigue life and stress concentration exactly. In this study, the dynamic response of vehicle structure to external forces is classified an inverse problem involving strains from the experiment and the analysis. The practical dynamic forces are determined by the combination of the analytical and experimental method with analyzed strain by quasi-static finite element analysis under unit force and with measured strain by a strain gage under driving load, respectively. In a stressed body, inter-molecular chemical bonds are failed beyond the certain magnitude. The failure of molecular structure in material is considered as a time process of which rate is determined by mechanical stress. That is, the failure of inter-molecular chemical bonds is the fatigue lift of material. This kinetic concept is expressed as lethargy coefficient. And S-N curve is obtained with the lethargy coefficient from quasi-static tensile test. Equivalent practical dynamic force is obtained from the identification of practical dynamic force for one loading point. Using the practical dynamic force and S-N curve, fatigue life of a window pillar is analyzed with FEM under the identified force by the procedure of above mentioned.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2008년도 학술대회
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• pp.208-214
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• 2008

The equilibrium molecular-dynamic simulations have been performed to estimate the properties of the three kinds of fluids (the Lennard-Jones fluid, water and aqueous sodium-chloride solution) confined between two plates that are separated by 1.086 nm; included in the equilibrium properties are the density distribution and the static structure, and the diffusivity in the dynamic property. Three kinds of fluids considered in this study are. The water molecules are modeled by using the SPC/E model and the ions by the charged Lennard-Jones particle model. To treat the water molecules, we combined the quaternion coordinates with Euler angles. We also proposed a plausible algorithm to assign the initial position and direction of molecules. The influence of polarization of water molecules as well as the presence of ions in the solution on the properties will be addressed in this study. In addition, we performed the non-equilibrium molecular-dynamic simulation to compute the flow velocity for the case with the gravitational force acting on molecules.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2008년 추계학술대회논문집
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• pp.208-214
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• 2008

The equilibrium molecular-dynamic simulations have been performed to estimate the properties of the three kinds of fluids (the Lennard-Jones fluid, water and aqueous sodium-chloride solution) confined between two plates that are separated by 1.086 nm; included in the equilibrium properties are the density distribution and the static structure, and the diffusivity in the dynamic property. Three kinds of fluids considered in this study are. The water molecules are modeled by using the SPC/E model and the ions by the charged Lennard-Jones particle model. To treat the water molecules, we combined the quaternion coordinates with Euler angles. We also proposed a plausible algorithm to assign the initial position and direction of molecules. The influence of polarization of water molecules as well as the presence of ions in the solution on the properties will be addressed in this study. In addition, we performed the non-equilibrium molecular-dynamic simulation to compute the flow velocity for the case with the gravitational force acting on molecules.

• 한국전산유체공학회지
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• 제14권1호
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• pp.24-34
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• 2009

The equilibrium molecular-dynamic simulations have been performed to estimate the properties of the three kinds of fluids confined between two plates that are separated by 1.086 nm; included in the statical properties are the density distribution and the static structure, and the autocorrelation velocity function in the dynamic property. Three kinds of fluids considered in this study are the Lennard-Jones fluid, water and aqueous sodium-chloride solution. The water molecules are modeled by using the SPC/E model and the ions by the charged Lennard-Jones particle model. To treat the water molecules, we combined the quaternion coordinates with Euler angles. We also proposed a plausible algorithm to assign the initial position and direction of molecules. The influence of polarization of water molecules as well as the presence of ions in the solution on the properties will be addressed in this study. In addition, we performed the non-equilibrium molecular-dynamic simulation to compute the flow velocity for the case with the gravitational force acting on molecules.

• Bulletin of the Korean Chemical Society
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• 제27권2호
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• pp.325-328
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• 2006

• 반도체디스플레이기술학회지
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• 제10권4호
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• pp.47-51
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• 2011

We investigated the substrate surface polishing by the spherical rigid abrasive under the compression using classical molecular dynamics modeling. We performed three-dimensional molecular dynamic simulations using the Morse potential functions for the various slide-to-roll ratios, from 0 to 1, and then, the compressive forces acting on the spherical rigid abrasive were calculated as functions of the time and the slide-to-roll ratio. The friction coefficients obtained from the classical molecular dynamics simulations were compared to those obtained from the experiments; and found that the molecular dynamic simulation results with the slide-to-roll ratio of 0 value were in good agreement with the experimental results.

• Bulletin of the Korean Chemical Society
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• 제25권10호
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• pp.1471-1473
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• 2004

An efficient dynamic kinetic resolution of racemic ${\beta}$-hydroxyalkylferrocene and 1,1'-bis( ${\beta}$-hydroxyalkyl)-ferrocene derivatives was achieved using lipase/ruthenium-catalyzed transesterification in the presence of an acyl donor. The racemic ${\beta}$-hydroxyalkylferrocene derivatives were successfully transformed to the corresponding chiral acetates of high optical purities in high yields.

• BMB Reports
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• 제33권1호
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• pp.54-58
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• 2000

Recent research results regarding the very long chain transmembrane ${\alpha},{\omega}-dicarboxylic$ components in the membrane of extremophilic eubacteria, such as Sarcina ventriculi, Thennotoga maritima, and Thermoanaerobacter ethanolicus have raised interesting questions concerning the physical and biochemical function on these components in the membrane. In order to understand the dynamic characteristics of these acids which reside in the bilayer membrane, 580 ps molecular dynamic simulations at 300 K were performed for two model systems. These systems were the bilayer with regular chain (C16:0 or C18:1) fatty acid methyl esters and the fatty acid bilayer containing very long chain transmembrane dicarboxylic acid methyl esters (${\alpha},{\omega}-15,16-dimethyltriacotane-dioate$ dimethyl ester; C32:0). Our analyses indicate that very long chain transmembrane dicarboxylic acids have a noticeable influence on the bilayer dynamics at a sub-nanosecond time scale. The center-ofmass mean-squared-displacement (MSD) of regular chain fatty acids adjacent to the very long chain transmembrane dicarboxylic acids decreased, the long-axis order parameter increased, and the reorientational motions of methylene groups were slowed along the hydrocarbon chains. These results indicate that the very long chain transmembrane dicarboxylic acids reduce the molecular order of the whole bilayer membrane.

• 설비공학논문집
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• 제30권1호
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• pp.33-43
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• 2018

This study numerically investigated statistic and dynamic behaviors of the water droplet on plate with or without various structured-pillars at nano-scale by molecular dynamics simulation. This study considered smooth plate, plate with the rectangular-structured pillar, and the plate with dual-structured pillar under various characteristic energy conditions. The static behavior of water droplet depending on the plate shape, plate surface energy, and the pillar characteristics were examined. After the water droplet reaches its steady state, this study investigated the dynamic behavior of the water droplet by applying a constant force. Finally, this study investigated the static and dynamic behaviors of the water droplet by measuring its contact angle and contact angle hysteresis. As a result, we found that the structure was more hydrophobic.