Abstract
–SO3H modified mesoporous silica adsorbent with water sorption capacity and fast desorption kinetics for water sorption was synthesized and studied via a combined experimental and numerical approach. Mesoporous silica was synthesized using sol–gel method in H2SO4 medium. The water adsorption isotherms and kinetics over the silica were evaluated by a dynamic water vapor sorption analyzer. Mesoporous silica was modeled using annealing simulation with CVFF forcefield. –SO3H modified mesoporous silica was modeled by the attachment of –SO3H to the surface hydroxyl groups and validated. Simulation results show water sorption capacity at low relative humidity (RH) increases with –SO3H loading on mesoporous silica. Energy distribution of intermolecular interaction and micro-view of water sorption over –SO3H modified mesoporous silica reveal that although strong interaction (intermolecular interaction of −40 to −20 kcal/mol) between hydrophilic groups (–SO3H) with water can increase water sorption capacity at low RH, weak H2O–H2O interaction (intermolecular interaction of −20 to −10 kcal/mol) dominated water sorption capacity at both low and high RH.
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