Anionic clays, also known as layered double hydroxides (LDHs), are unusual clay-like materials having positively charged layers and, consequently, large ion exchange capacities for anions.  These materials are uniquely suitable for the creation of bio-inorganic nanocomposites, with amino acids and DNA fragments occurring as negatively charged species at most pHs. To better understand molecular-level structural and thermodynamic aspects of their interactions with LDHs, we have performed molecular dynamics (MD) computer simulations of glutamate-intercalated Mg-Al LDH. The hydrated interlayer galleries are stabilized via the development of an integrated hydrogen-bonding network among the anions, water molecules, and OH-groups of the LDH layers. The results are compared with the previous simulations of the hydration and swelling behaviour of similar LDHs intercalated with smaller organic anions. The MD simulations provide important insight into the interpretation of NMR and X-ray diffraction data for the same systems.

Molecular dynamics computer simulations of the structural and swelling properties of anionic clays intercalated with organic acids: Effects of hydrogen bonding

245th National Meeting (2013)

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