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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...
Mesoporous silica with worm-like pores of 9–10 nm in size were studied by small-angle neutron scattering (SANS) and high-resolution porosimetry, using nitrogen at 77 K and argon at 87 K. The pore sizes determined from SANS are in excellent agreement with those obtained from a recently developed non-local density functional theory (NLDFT) approach. Furthermore, the additional micropores in the mesopore...
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