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분자동역학기법을 이용한 폴리머의 표면흡착에 관한 전산모사
우영석(Y. S. Woo),이우일(W. I. Lee) 대한기계학회 2005 대한기계학회 춘추학술대회 Vol.2005 No.11
In this study, molecular dynamic simulations have been carried out to investigate adhesion or spreading characteristics of polymer molecules on the solid surface. The potential functions of polyethylene cluster and solid surface molecules were considered using the bond, the angle, and the Lennard-Jones(L-J) potentials. Behavior of polyethylene cluster molecules is simulated for various conditions(different chain arrays, temperatures, attractive forces, molecular weights, densities, etc...). By evaluating radial-direction spreading and atom's coordination numbers, the adhesion characteristics were examined in order to understand the adhesion phenomena according to the various conditions.
분자동역학 모사를 이용한 탄소나노튜브내 기체유동의 확산계수 예측
우영석(Y. S. Woo),이우일(W. I. Lee) 대한기계학회 2003 대한기계학회 춘추학술대회 Vol.2003 No.11
The dynamics of fluid flow through nanomachines is completely different from that of continuum. In this study, molecular dynamics simulations were performed for the flow of helium, neon, argon inside carbon(graphite) nanotubes of several sizes. The fluid was introduced into the nanotube at a given initial velocity according to given temperature. The interaction force were calculated by using Lennard-Jones and Tersoff potential. Diffusion coefficients were evaluated by Green-Kubo equation derived from Einstein relationship. The behaviour of the fluid was strongly dependent on the density of fluid and tube diameter, not on the tube length. It was found that the diffusion coefficients increased with decreasing the density of molecules and increasing the diameter and temperature.