• Journal of Powder Materials
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• v.5 no.4
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• pp.324-328
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• 1998

This paper is aimed to study the computer simulation of sintering process for ceramics by Monte Carlo and molecular dynamics methods. Plural mechanisms of mass transfer were designed in the MC simulation of sintering process for micron size particles; the transfer of pore lattices for shrinkage and the transfer of solid lattices for grain growth ran in the calculation arrays. The MD simulation was performed in the case of nano size particles of ionic ceramics and showed the characteristic features in sintering process at atomic levels. The MC and MD simulations for sintering process are useful for microstructural design for ceramics.

• Journal of the Korean Society of Propulsion Engineers
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• v.19 no.6
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• pp.54-63
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• 2015

We present a microscopic understanding of the chemical erosion due to combustion product on the nozzle throat using molecular dynamics simulations. The present erosion process consists of molecule-addition step and equilibrium step. First, either $CO_2$ or $H_2O$ are introduced into the system with high velocity to provoke the collision with graphite surface. Then, the equilibrium simulation is followed. The collision-included dissociation and its influence on the erosion is emphasized and the present molecular observations are compared with the macroscopic chemical reaction model.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.24 no.4 s.175
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• pp.830-838
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• 2000

The paper addresses an application of molecular dynamics technique for fracture mechanics. Molecular dynamics simulation is an atomistic approach, while typical numerical methods such as finite element methods are macroscopic. Using the potential functions, which express the energy of a molecular system, a virtual specimen with molecules is set up and the trajectory of every molecule can be calculated by Newton's equation of motion. Several three-dimensional models with various types of cracks are considered. The stress intensity factors, the sizes of plastic zone as well as the dislocation emission are sought to be compared with the analytical solutions, which result in good agreement.

• CELLMED
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• v.6 no.4
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• pp.24.1-24.4
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• 2016

The emergence of influenza virus and antigenic drift are potential cause of world-wide pandemic. There are some commercially available drugs in the market to treat influenza. During past decade, however, critical resistances have been raised for biological targets. Because of structural complexity and flexibility of target proteins, applying a computational modeling tool is very beneficial for developing alternative anti-influenza drugs. In this review, we introduced molecular dynamics (MD) simulations approach to reflect full conformational flexibility of proteins during molecular modeling works. Case studies of MD works were summarized for the drug discovery and drug resistance mechanism of anti-influenza pharmaceuticals.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.25 no.7
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• pp.569-573
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• 2012

We investigated the speed change of the diamond spherical abrasive during the substrate surface polishing under the pad compression by using classical molecular dynamics modeling. We performed three-dimensional molecular dynamics simulations using the Morse potential functions for the copper substrate and the Tersoff potential function for the diamond abrasive. As the compressive pressure increased, the indented depth of the diamond abrasive increased and then, the speed of the diamond abrasive along the direction of the pad moving was decreased. Molecular simulation result such as the abrasive speed decreasing due to the pad pressure increasing gave important information for the chemical mechanical polishing including the mechanical removal rate with both the pad speed and the pad compressive pressure.

• International Journal of Air-Conditioning and Refrigeration
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• v.9 no.2
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• pp.8-18
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• 2001

The direct simulation Monte Carlo Method is applied to investigate the two-dimensional flow fields of a turbomolecular pump(TMP) in both molecular and transition flow regions. The pumping characteristics of the TMP are investigated for a wide range of the Knudsen number. The maximum of compression ratio and of pumping speed strongly depend on the Knudsen number in transition region, while they weakly depend on the Knudsen number in free molecular flow region. The present numerical results show good agreement with the previously known experimental data. Finally. the results of the single blade row in both molecular and transition regions are used to predict the overall performance of a TMP, which has three kinds of blade with 24-rows.

• 한국가시화정보학회:학술대회논문집
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• 2003.05a
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• pp.1-18
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• 2003

• Proceedings of the Korean Radioactive Waste Society Conference
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• 2009.11a
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• pp.504-505
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• 2009

• Proceedings of the Korean Vacuum Society Conference
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• 1995.02a
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• pp.073-74
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• 1995

• Proceedings of the Korean Vacuum Society Conference
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• 2009.02a
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• pp.217.2-217.2
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• 2009