DOI: 10.1063/1.476161. Molecular dynamics simulations of organically modified layered silicates

Molecular dynamics simulations of organically modified layered silicates

10.1063/1.476161

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Hackett, E., Manias, E., & Giannelis, E. P. (1998). Molecular dynamics simulations of organically modified layered silicates. The Journal of Chemical Physics, 108(17), 7410â7415.

Authors 3

E. Hackett (first)
E. Manias (additional)
E. P. Giannelis (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:15 a.m.)
Deposited	1 year, 7 months ago (Feb. 5, 2024, 4:19 p.m.)
Indexed	1 year ago (Aug. 22, 2024, 1:51 a.m.)
Issued	27 years, 4 months ago (May 1, 1998)
Published	27 years, 4 months ago (May 1, 1998)
Published Print	27 years, 4 months ago (May 1, 1998)

Funders 0

None

BibTeX

@article{Hackett_1998, title={Molecular dynamics simulations of organically modified layered silicates}, volume={108}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476161}, DOI={10.1063/1.476161}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hackett, E. and Manias, E. and Giannelis, E. P.}, year={1998}, month=may, pages={7410–7415} }

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