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

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.

Study on adsorption of water in MCM41 containing metal ions by molecular dynamic simulations

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.