Abstract
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.
Keywords
Molecular dynamicsFourier transform infrared spectroscopyCationic polymerizationAlkylMoleculeInfrared spectroscopyPulmonary surfactantChemical physicsMaterials scienceInfraredFourier transformChemistrySpectroscopyChemical engineeringCrystallographyPolymer chemistryComputational chemistryOrganic chemistryOptics
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Publication Info
- Year
- 1998
- Type
- article
- Volume
- 108
- Issue
- 17
- Pages
- 7410-7415
- Citations
- 217
- Access
- Closed
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Cite This
E. Hackett,
Evangelos Manias,
E.P. Giannelis
(1998).
Molecular dynamics simulations of organically modified layered silicates.
The Journal of Chemical Physics
, 108
(17)
, 7410-7415.
https://doi.org/10.1063/1.476161
Identifiers
- DOI
- 10.1063/1.476161