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Supramolecular Nanolayer Reconfiguration After Molecular Intercalation, Alexandre Dhôtel, Hui Li, Lucia Fernandez-Ballester, Laurent Delbreilh, Boulos Youssef, Xiao Cheng Zeng, Li Tan

Department of Engineering Mechanics: Faculty Publications

We examined the structural reconfiguration after intercalating foreign additives, that is, tetramethoxysilane (TMOS), within already formed supramolecular nanolayers of hexadecyltrimethoxysilane (HDTMS). Our experiments indicated that the newly formed interdigitated structure is a thermodynamically more stable configuration. Even after the HDTMS formed initial bilayer-by-bilayer structures, mixing of these aggregates with foreign additives at room temperature can change the original structure to a more compact configuration (i.e., interdigitated). Our MD simulations further revealed that the most favorable organization for this interdigitated stacking appears to be a formation of relatively small domains of HDTMS and TMOS molecules, supporting our proposal of a heterogeneous …