In order to obtain atomic-level models for hybrid inorganic-organic adsorbents that are based on ordered mesoporous silicas, molecular simulation methods have been developed which follow the reaction path of the synthesis of the silica material in a kinetic Monte Carlo Simulation. Organic surface groups such as phenyl or aminopropyl are introduced by replacing surface hydroxyl groups. The adsorption in these models is simulated by Grand Canonical Monte Carlo simulation. The experimental and simulated adsorption isotherms of ethane and carbon dioxide on MCM-41-based hybrid adsorbents agree well. In combination, these methods enable the computer-aided design of hybrid inorganic-organic adsorbents.
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