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- Title
Experimental and numerical study on water sorption over modified mesoporous silica.
- Authors
Chen, Hongyin; Wang, Weilong; Wei, Xiaolan; Ding, Jing; Yang, Jianping
- Abstract
-SOH 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 HSO 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. -SOH modified mesoporous silica was modeled by the attachment of -SOH to the surface hydroxyl groups and validated. Simulation results show water sorption capacity at low relative humidity (RH) increases with -SOH loading on mesoporous silica. Energy distribution of intermolecular interaction and micro-view of water sorption over -SOH modified mesoporous silica reveal that although strong interaction (intermolecular interaction of −40 to −20 kcal/mol) between hydrophilic groups (-SOH) with water can increase water sorption capacity at low RH, weak HO-HO interaction (intermolecular interaction of −20 to −10 kcal/mol) dominated water sorption capacity at both low and high RH.
- Publication
Adsorption, 2015, Vol 21, Issue 1/2, p67
- ISSN
0929-5607
- Publication type
Article
- DOI
10.1007/s10450-015-9650-3