Computer simulation of PEO/layered-silicate nanocomposites: 2. Lithium dynamics in PEO/Li+ montmorillonite intercalates

V. Kuppa, E. Manias

Research output: Contribution to journalArticle

74 Citations (Scopus)

Abstract

Molecular dynamics simulations are used to explore poly(ethylene oxide)/Li+ complexes, comparing bulk and nanoscopically confined systems. We focus on lithium ion dynamics, so as to elucidate the molecular mechanisms of ionic motion in these two environments. The confined systems mimic 0.8 nm thin intercalates between mica-type layers (montmorillonite). Simulations of the Li+/bulk PEO system show a clear change in the ion transport mechanism from a hopping fashion, at low temperatures, to a random Brownian-like diffusion, at higher temperatures. In sharp contrast, the intercalated, nanoconfined, systems display a single hopping mechanism throughout the same temperature range, dictated by the unique nature of the lithium coordination to the mica-type surfaces and the confined PEO.

Original languageEnglish (US)
Pages (from-to)2171-2175
Number of pages5
JournalChemistry of Materials
Volume14
Issue number5
DOIs
StatePublished - Jun 8 2002

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Bentonite
Silicates
Polyethylene oxides
Clay minerals
Lithium
Nanocomposites
Mica
Computer simulation
Ions
Temperature
Molecular dynamics
mica

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

Cite this

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title = "Computer simulation of PEO/layered-silicate nanocomposites: 2. Lithium dynamics in PEO/Li+ montmorillonite intercalates",
abstract = "Molecular dynamics simulations are used to explore poly(ethylene oxide)/Li+ complexes, comparing bulk and nanoscopically confined systems. We focus on lithium ion dynamics, so as to elucidate the molecular mechanisms of ionic motion in these two environments. The confined systems mimic 0.8 nm thin intercalates between mica-type layers (montmorillonite). Simulations of the Li+/bulk PEO system show a clear change in the ion transport mechanism from a hopping fashion, at low temperatures, to a random Brownian-like diffusion, at higher temperatures. In sharp contrast, the intercalated, nanoconfined, systems display a single hopping mechanism throughout the same temperature range, dictated by the unique nature of the lithium coordination to the mica-type surfaces and the confined PEO.",
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Computer simulation of PEO/layered-silicate nanocomposites : 2. Lithium dynamics in PEO/Li+ montmorillonite intercalates. / Kuppa, V.; Manias, E.

In: Chemistry of Materials, Vol. 14, No. 5, 08.06.2002, p. 2171-2175.

Research output: Contribution to journalArticle

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