Experimental and numerical study on water sorption over modified mesoporous silica

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• 作者：Hongyin Chen ; Weilong Wang ; Xiaolan Wei ; Jing Ding ; Jianping Yang
• 关键词：Molecular simulation ; Mesoporous silica ; Sulfonic modification ; Water vapor sorption
• 刊名：Adsorption
• 出版年：2015
• 出版时间：February 2015
• 年：2015
• 卷：21
• 期：1-2
• 页码：67-75
• 全文大小：1,619 KB
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• 作者单位：Hongyin Chen (1)
  Weilong Wang (1)
  Xiaolan Wei (2)
  Jing Ding (1)
  Jianping Yang (2)
  
  1. Center for Energy Conservation Technology, School of Engineering, Sun Yat-sen University, Guangzhou, China
  2. School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Surfaces and Interfaces and Thin Films
  Industrial Chemistry and Chemical Engineering
  Engineering Thermodynamics and Transport Phenomena
  
• 出版者：Springer Netherlands
• ISSN：1572-8757

文摘

–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 ?0 to ?0?kcal/mol) between hydrophilic groups (–SO3H) with water can increase water sorption capacity at low RH, weak H2O–H2O interaction (intermolecular interaction of ?0 to ?0?kcal/mol) dominated water sorption capacity at both low and high RH.