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- W2330834308 abstract "The behavior of water confined in MCM-41 mesopores has been investigated by means of 1H NMR methods as a function of pore filling and temperature. The translational and rotational dynamics of water have been explored in the frame of molecular dynamics simulations providing a good understanding of the solid-state NMR results for three samples with different pore fillings: 10% (MCM-A), 45% (MCM-B), and completely filled (MCM-C). In MCM-B and MCM-C samples one can distinguish the presence of core and surface water, while all water molecules in MCM-A are attached to the surface and do not retain any translational degree of freedom. The activation energies for translational motion (MCM-B and MCM-C) obtained from NMR and MD simulations are in good agreement. For MCM-B and MCM-C samples we relate the decrease in the NMR intensity signal with decreasing temperature mainly with the loss of translational mobility of water molecules, while in the case of MCM-A the decrease is related to the freezing of rotational degrees of freedom." @default.
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- W2330834308 date "2014-10-06" @default.
- W2330834308 modified "2023-10-17" @default.
- W2330834308 title "Water Behavior in MCM-41 As a Function of Pore Filling and Temperature Studied by NMR and Molecular Dynamics Simulations" @default.
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- W2330834308 doi "https://doi.org/10.1021/jp505490c" @default.
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