抄録
Moleular Dynamics (MD) similation was used to investigate the structural and dynamic properties of zeolite as adsorbent of water. The molecular model was made by quantum chemistry calculation. The mean square displacement (MSD) of water molecules indicates that water in zeolite is in the phase between liquid and solid in any hydration state. Two theories were used to analyze the adsorption heat; Langmuir theory, which optimized with MD calculation in low hydration state, and DR (Dubinin-Radshkevich) theory, which optimized with MD calculation in high hydration state. The results showed that both methods expressed the similar adsorption heat of MD in whole hydration state. However, we found from MD that Langmuir adsorption occurred in low hydration, whilst DR adsorption occurred in high hydration.
