화학공학소재연구정보센터
학회 한국화학공학회
학술대회 2004년 봄 (04/23 ~ 04/24, 공주대학교)
권호 10권 1호, p.836
발표분야 이동현상
제목 Brownian Dynamics Simulations on Hindered Diffusion of Single Polyelectrolyte Chain in Well-Defined Micro-Pores
초록 The hindered diffusion is one of the crucial factors to understand the dynamic property of complex fluids in confined spaces. In comparison with the case of spherical colloids, the hindered diffusion of polyelectrolytes has more difficulty in both the theoretical investigations and the experiments, owing to many relevant parameters resulting from the complicated conformational properties of the polyelectrolyte chain. In this study, we performed the Brownian dynamics simulations upon a single polyelectrolyte confined in micro-pores where a coarse-grained bead-spring model incorporated with Debye-Hukel interaction would be adopted. For the given sizes of both the polyelectrolyte and the pore width, the hindered diffusion coefficient decreases as the solution ionic concentration decreases. Simulation results provide that the diffusive transport through the micro-pore is restricted by the influences of the steric hindrance of polyelectrolytes as well as the long-range electrostatic repulsion between the polyelectrolytes and the pore wall.
저자 최종훈, 전명석
소속 한국과학기술(연)
키워드 Brownian Dynamics Simulation; Hindered Diffusion; Polyelectrolyte; Chain Conformation; Micropore
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