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Study on Adsorption of Water in MCM41 Containing Metal Ions by Molecular Dynamic Simulations

Study on Adsorption of Water in MCM41 Containing Metal Ions by Molecular Dynamic Simulations
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摘要 To clarify whether the adsorption of water in MCM41 can be promoted by introducing some metal ions onto its surface, molecular dynamics simulations were carried out to investigate the behavior of some water molecules confined in mesoporous MCM41 whose pore size was tailored to 2.5 nm. Pure silica MCM41 as well as those containing some metal ions such as Al3+, Cu2+, and La3+ was simulated, and by observing the local average density distribution of particles, we found that both the MCM41 containing Al3+ and that of La3+ performed higher adsorption and lower desorption temperature. It is concluded that the adsorption is improved mainly owing to the diversities of polarity, active sites, and structure imported by these metal ions. To clarify whether the adsorption of water in MCM41 can be promoted by introducing some metal ions onto its surface, molecular dynamics simulations were carried out to investigate the behavior of some water molecules confined in mesoporous MCM41 whose pore size was tailored to 2.5 nm. Pure silica MCM41 as well as those containing some metal ions such as Al3+, Cu2+, and La3+ was simulated, and by observing the local average density distribution of particles, we found that both the MCM41 containing Al3+ and that of La3+ performed higher adsorption and lower desorption temperature. It is concluded that the adsorption is improved mainly owing to the diversities of polarity, active sites, and structure imported by these metal ions. Keywords MCM41 - molecular dynamics - adsorption CLC number TK124
机构地区 Chinese Acad Sci
出处 《Journal of Thermal Science》 SCIE EI CAS CSCD 2004年第2期187-192,132,共7页 热科学学报(英文版)
关键词 MCM41 MOLECULAR DYNAMICS adsorption. MCM41 molecular dynamics adsorption
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参考文献11

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