Molecular dynamics simulations of organically modified layered silicates

E. Hackett, E. Manias, E. P. Giannelis

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237 Scopus citations


Molecular dynamics (MD) simulations are used to study the static and dynamic properties of 2:1 layered silicates ion exchanged with alkyl-ammonium surfactants. These systems are in the form of oligomeric alkanes grafted by cationic groups on atomically smooth crystalline layers 10 Å thick and several microns wide. The organically modified layers self-assemble parallel to each other to form alternating, well-ordered organic/inorganic multilayers. By studying the systems at the experimentally measured layer separations, computer modeling directly provides the structure and dynamics of the intercalated surfactant molecules. The grafted-chain conformations are also expressed through the trans-gauche conformer ratios and transition frequencies which compare well with Fourier transform infrared spectroscopy (FTIR) experiments.

Original languageEnglish (US)
Pages (from-to)7410-7415
Number of pages6
JournalJournal of Chemical Physics
Issue number17
StatePublished - May 1 1998

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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