Simulation insights on the structure of nanoscopically confined poly(ethylene oxide)

S. Kuppa, S. Menakanit, R. Krishnamoorti, E. Manias

Research output: Contribution to journalArticle

63 Citations (Scopus)

Abstract

We employ atomistic computer modeling to investigate the structure and morphology of poly(ethylene oxide) (PEO) chains confined in 1-nms slit pores defined by montmorillonite silicate layers. Molecular dynamics computer simulations reveal the Li+ cations to be located in the immediate vicinity of the silicate surfaces and PEO to adopt highly amorphous conformations in a liquidlike bilayer across the slit pores. Despite the orienting influence of the parallel stacked silicate walls, PEO shows no indication of crystallinity or periodic ordering, in fact, for all temperatures simulated, it is less ordered than the most disordered bulk PEO system. These amorphous PEO film configurations are attributed to the combination of severe spatial confinement and the strong coordination of ether oxygens with the alkali cations present in the interlayer gallery. These conclusions challenge the picture traditionally proposed for intercalated PEO, but they agree with a plethora of experimental observations. Indicatively, the simulation predictions are confirmed by wide-angle neutron scattering and differential scanning calorimetry experiments on PEO/montrorillonite intercalates.

Original languageEnglish (US)
Pages (from-to)3285-3298
Number of pages14
JournalJournal of Polymer Science, Part B: Polymer Physics
Volume41
Issue number24
DOIs
StatePublished - Dec 15 2003

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ethylene oxide
Polyethylene oxides
silicates
slits
Silicates
porosity
cations
simulation
montmorillonite
interlayers
ethers
alkalies
crystallinity
indication
neutron scattering
heat measurement
computerized simulation
molecular dynamics
Cations
scanning

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Polymers and Plastics
  • Materials Chemistry

Cite this

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abstract = "We employ atomistic computer modeling to investigate the structure and morphology of poly(ethylene oxide) (PEO) chains confined in 1-nms slit pores defined by montmorillonite silicate layers. Molecular dynamics computer simulations reveal the Li+ cations to be located in the immediate vicinity of the silicate surfaces and PEO to adopt highly amorphous conformations in a liquidlike bilayer across the slit pores. Despite the orienting influence of the parallel stacked silicate walls, PEO shows no indication of crystallinity or periodic ordering, in fact, for all temperatures simulated, it is less ordered than the most disordered bulk PEO system. These amorphous PEO film configurations are attributed to the combination of severe spatial confinement and the strong coordination of ether oxygens with the alkali cations present in the interlayer gallery. These conclusions challenge the picture traditionally proposed for intercalated PEO, but they agree with a plethora of experimental observations. Indicatively, the simulation predictions are confirmed by wide-angle neutron scattering and differential scanning calorimetry experiments on PEO/montrorillonite intercalates.",
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Simulation insights on the structure of nanoscopically confined poly(ethylene oxide). / Kuppa, S.; Menakanit, S.; Krishnamoorti, R.; Manias, E.

In: Journal of Polymer Science, Part B: Polymer Physics, Vol. 41, No. 24, 15.12.2003, p. 3285-3298.

Research output: Contribution to journalArticle

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AU - Krishnamoorti, R.

AU - Manias, E.

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AB - We employ atomistic computer modeling to investigate the structure and morphology of poly(ethylene oxide) (PEO) chains confined in 1-nms slit pores defined by montmorillonite silicate layers. Molecular dynamics computer simulations reveal the Li+ cations to be located in the immediate vicinity of the silicate surfaces and PEO to adopt highly amorphous conformations in a liquidlike bilayer across the slit pores. Despite the orienting influence of the parallel stacked silicate walls, PEO shows no indication of crystallinity or periodic ordering, in fact, for all temperatures simulated, it is less ordered than the most disordered bulk PEO system. These amorphous PEO film configurations are attributed to the combination of severe spatial confinement and the strong coordination of ether oxygens with the alkali cations present in the interlayer gallery. These conclusions challenge the picture traditionally proposed for intercalated PEO, but they agree with a plethora of experimental observations. Indicatively, the simulation predictions are confirmed by wide-angle neutron scattering and differential scanning calorimetry experiments on PEO/montrorillonite intercalates.

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