Ionic Conduction in Polyphosphazene Solids and Gels: 13C, 31P, and 15N NMR Spectroscopy and Molecular Dynamics Simulations

Harry R. Allcock, Mark E. Napierala, David L. Olmeijer, Scott A. Best, Kenneth M. Merz

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

Polyphosphazene single-substituent polymers were synthesized with the general formula [NP(OCH2CH3OCH2CH2XCH 3)2] where X = oxygen for polymer 5 or X = sulfur for polymer 6. Characterization of these materials made use of 1H, 13C, 15N, and 31P nuclear magnetic resonance (NMR) spectroscopy, differential scanning calorimetry, gel permeation chromatography, and elemental microanalysis. The polymers were complexed with LiSO3CF3 and AgSOsCF3 and examined both as solid electrolyte media and in the presence of dimethylformamide solvent. The ionic conductivities of these materials were determined at 25°C through the use of complex impedance analysis. The mechanism of ionic conduction in the polymer-salt complexes was probed through an examination of 13C, 31P, and 15N NMR shifts and 13C NMR spin-lattice relaxation times (T1) for d7-DMF solutions. Molecular dynamics simulations were also carried out in order to investigate the interactions within the polymer-salt-DMF complexes.

Original languageEnglish (US)
Pages (from-to)732-741
Number of pages10
JournalMacromolecules
Volume32
Issue number3
StatePublished - Feb 9 1999

Fingerprint

Ionic conduction in solids
Nuclear magnetic resonance spectroscopy
Molecular dynamics
Polymers
Gels
Computer simulation
Salts
Nuclear magnetic resonance
Ionic conduction
Dimethylformamide
Spin-lattice relaxation
Solid electrolytes
Microanalysis
Gel permeation chromatography
Ionic conductivity
Sulfur
Relaxation time
poly(phosphazene)
Differential scanning calorimetry
Oxygen

All Science Journal Classification (ASJC) codes

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Allcock, Harry R. ; Napierala, Mark E. ; Olmeijer, David L. ; Best, Scott A. ; Merz, Kenneth M. / Ionic Conduction in Polyphosphazene Solids and Gels : 13C, 31P, and 15N NMR Spectroscopy and Molecular Dynamics Simulations. In: Macromolecules. 1999 ; Vol. 32, No. 3. pp. 732-741.
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Ionic Conduction in Polyphosphazene Solids and Gels : 13C, 31P, and 15N NMR Spectroscopy and Molecular Dynamics Simulations. / Allcock, Harry R.; Napierala, Mark E.; Olmeijer, David L.; Best, Scott A.; Merz, Kenneth M.

In: Macromolecules, Vol. 32, No. 3, 09.02.1999, p. 732-741.

Research output: Contribution to journalArticle

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T2 - 13C, 31P, and 15N NMR Spectroscopy and Molecular Dynamics Simulations

AU - Allcock, Harry R.

AU - Napierala, Mark E.

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AB - Polyphosphazene single-substituent polymers were synthesized with the general formula [NP(OCH2CH3OCH2CH2XCH 3)2] where X = oxygen for polymer 5 or X = sulfur for polymer 6. Characterization of these materials made use of 1H, 13C, 15N, and 31P nuclear magnetic resonance (NMR) spectroscopy, differential scanning calorimetry, gel permeation chromatography, and elemental microanalysis. The polymers were complexed with LiSO3CF3 and AgSOsCF3 and examined both as solid electrolyte media and in the presence of dimethylformamide solvent. The ionic conductivities of these materials were determined at 25°C through the use of complex impedance analysis. The mechanism of ionic conduction in the polymer-salt complexes was probed through an examination of 13C, 31P, and 15N NMR shifts and 13C NMR spin-lattice relaxation times (T1) for d7-DMF solutions. Molecular dynamics simulations were also carried out in order to investigate the interactions within the polymer-salt-DMF complexes.

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