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Experimental and numerical study on water sorption over modified mesoporous silica

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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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Acknowledgments

We are pleased to acknowledge the funding support by NSFC-Guangdong Joint Fund Project (U1034005), National Natural Science Foundation of China (51106185), Nature Science Foundation of Guangdong Province (S2012040007694), Fundamental Research Funds for the Central Universities (121gpy23) and National Basic Research Program of China (2012CB720404).

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Authors and Affiliations

  1. Center for Energy Conservation Technology, School of Engineering, Sun Yat-sen University, Guangzhou, China

    Hongyin Chen, Weilong Wang & Jing Ding

  2. School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, China

    Xiaolan Wei & Jianping Yang

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  1. Hongyin Chen
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  2. Weilong Wang
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  3. Xiaolan Wei
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  4. Jing Ding
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  5. Jianping Yang
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Correspondence to Weilong Wang.

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Chen, H., Wang, W., Wei, X. et al. Experimental and numerical study on water sorption over modified mesoporous silica. Adsorption 21, 67–75 (2015). https://doi.org/10.1007/s10450-015-9650-3

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  • DOI: https://doi.org/10.1007/s10450-015-9650-3

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