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Effect of Pore Geometry on Gas Adsorption: Grand Canonical Monte Carlo Simulation Studies
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  • Effect of Pore Geometry on Gas Adsorption: Grand Canonical Monte Carlo Simulation Studies
  • Effect of Pore Geometry on Gas Adsorption: Grand Canonical Monte Carlo Simulation Studies
저자명
Lee. Eon-Ji,Chang. Rak-Woo,Han. Ji-Hyung,Chung. Taek-Dong
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2012년|33권 3호|pp.901-905 (5 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

In this study, we investigated the pure geometrical effect of porous materials in gas adsorption using the grand canonical Monte Carlo simulations of primitive gas-pore models with various pore geometries such as planar, cylindrical, and random pore geometries. Although the model does not possess atomistic level details of porous materials, our simulation results provided many insightful information in the effect of pore geometry on the adsorption behavior of gas molecules. First, the surface curvature of porous materials plays a significant role in the amount of adsorbed gas molecules: the concave surface such as in cylindrical pores induces more attraction between gas molecules and pore, which results in the enhanced gas adsorption. On the contrary, the convex surface of random pores gives the opposite effect. Second, this geometrical effect shows a nonmonotonic dependence on the gas-pore interaction strength and length. Third, as the external gas pressure is increased, the change in the gas adsorption due to pore geometry is reduced. Finally, the pore geometry also affects the collision dynamics of gas molecules. Since our model is based on primitive description of fluid molecules, our conclusion can be applied to any fluidic systems including reactant-electrode systems.