Dynamic heterogeneity in polymer electrolytes. Comparison between QENS data and MD simulations

A. Triolo; V. Arrighi; R. Triolo; S. Passerini; M. Mastragostino; R. E. Lechner; R. Ferguson; O. Borodin; G. D. Smith

doi:10.1016/S0921-4526(01)00531-2

Dynamic heterogeneity in polymer electrolytes. Comparison between QENS data and MD simulations

A. Triolo, V. Arrighi, R. Triolo, S. Passerini, M. Mastragostino, R. E. Lechner, R. Ferguson, O. Borodin, G. D. Smith

School of Engineering & Physical Sciences

Research output: Contribution to journal › Article › peer-review

34 Citations (Scopus)

Abstract

We have investigated the dynamics of poly(ethylene oxide) (PEO) lithium-based salt electrolytes (PEO-LiBETI) using quasi-elastic neutron scattering (QENS). Measurements were carried out on the spectrometer NEAT (HMI, Berlin) above the melting temperature of PEO (T_m˜65°C). The experimental data fully support the Molecular Dynamics (MD)-derived model of a heterogeneous dynamics in dilute PEO-salt electrolytes. In agreement with MD simulations carried out on PEO-LiPF₆, we find evidences for the existence of two dynamic processes: (a) a faster process that is described in terms of the pure PEO dynamics and (b) a second component which we identify with the slower motion of the PEO chains involved in PEO-Li⁺ complexes. At this stage, due to the differences in PEO molecular weight and the anion chemical nature, the agreement with MD simulations is qualitative. © 2001 Elsevier Science B.V.

Original language	English
Pages (from-to)	163-167
Number of pages	5
Journal	Physica B: Condensed Matter
Volume	301
Issue number	1-2
DOIs	https://doi.org/10.1016/S0921-4526(01)00531-2
Publication status	Published - Jul 2001
Event	5th International Workshop on Quasi-Elastic Neutron Scattering - Edinburgh, Scotland, United Kingdom Duration: 31 Aug 2000 → …

Keywords

Dynamics
Molecular dynamics simulations
Polymer electrolytes
Quasi-elastic neutron scattering

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10.1016/S0921-4526(01)00531-2

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title = "Dynamic heterogeneity in polymer electrolytes. Comparison between QENS data and MD simulations",

abstract = "We have investigated the dynamics of poly(ethylene oxide) (PEO) lithium-based salt electrolytes (PEO-LiBETI) using quasi-elastic neutron scattering (QENS). Measurements were carried out on the spectrometer NEAT (HMI, Berlin) above the melting temperature of PEO (Tm˜65°C). The experimental data fully support the Molecular Dynamics (MD)-derived model of a heterogeneous dynamics in dilute PEO-salt electrolytes. In agreement with MD simulations carried out on PEO-LiPF6, we find evidences for the existence of two dynamic processes: (a) a faster process that is described in terms of the pure PEO dynamics and (b) a second component which we identify with the slower motion of the PEO chains involved in PEO-Li+ complexes. At this stage, due to the differences in PEO molecular weight and the anion chemical nature, the agreement with MD simulations is qualitative. {\textcopyright} 2001 Elsevier Science B.V.",

keywords = "Dynamics, Molecular dynamics simulations, Polymer electrolytes, Quasi-elastic neutron scattering",

author = "A. Triolo and V. Arrighi and R. Triolo and S. Passerini and M. Mastragostino and Lechner, {R. E.} and R. Ferguson and O. Borodin and Smith, {G. D.}",

year = "2001",

month = jul,

doi = "10.1016/S0921-4526(01)00531-2",

language = "English",

volume = "301",

pages = "163--167",

journal = "Physica B: Condensed Matter",

issn = "0921-4526",

publisher = "Elsevier",

number = "1-2",

note = "5th International Workshop on Quasi-Elastic Neutron Scattering ; Conference date: 31-08-2000",

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TY - JOUR

T1 - Dynamic heterogeneity in polymer electrolytes. Comparison between QENS data and MD simulations

AU - Triolo, A.

AU - Arrighi, V.

AU - Triolo, R.

AU - Passerini, S.

AU - Mastragostino, M.

AU - Lechner, R. E.

AU - Ferguson, R.

AU - Borodin, O.

AU - Smith, G. D.

PY - 2001/7

Y1 - 2001/7

N2 - We have investigated the dynamics of poly(ethylene oxide) (PEO) lithium-based salt electrolytes (PEO-LiBETI) using quasi-elastic neutron scattering (QENS). Measurements were carried out on the spectrometer NEAT (HMI, Berlin) above the melting temperature of PEO (Tm˜65°C). The experimental data fully support the Molecular Dynamics (MD)-derived model of a heterogeneous dynamics in dilute PEO-salt electrolytes. In agreement with MD simulations carried out on PEO-LiPF6, we find evidences for the existence of two dynamic processes: (a) a faster process that is described in terms of the pure PEO dynamics and (b) a second component which we identify with the slower motion of the PEO chains involved in PEO-Li+ complexes. At this stage, due to the differences in PEO molecular weight and the anion chemical nature, the agreement with MD simulations is qualitative. © 2001 Elsevier Science B.V.

AB - We have investigated the dynamics of poly(ethylene oxide) (PEO) lithium-based salt electrolytes (PEO-LiBETI) using quasi-elastic neutron scattering (QENS). Measurements were carried out on the spectrometer NEAT (HMI, Berlin) above the melting temperature of PEO (Tm˜65°C). The experimental data fully support the Molecular Dynamics (MD)-derived model of a heterogeneous dynamics in dilute PEO-salt electrolytes. In agreement with MD simulations carried out on PEO-LiPF6, we find evidences for the existence of two dynamic processes: (a) a faster process that is described in terms of the pure PEO dynamics and (b) a second component which we identify with the slower motion of the PEO chains involved in PEO-Li+ complexes. At this stage, due to the differences in PEO molecular weight and the anion chemical nature, the agreement with MD simulations is qualitative. © 2001 Elsevier Science B.V.

KW - Dynamics

KW - Molecular dynamics simulations

KW - Polymer electrolytes

KW - Quasi-elastic neutron scattering

U2 - 10.1016/S0921-4526(01)00531-2

DO - 10.1016/S0921-4526(01)00531-2

M3 - Article

SN - 0921-4526

VL - 301

SP - 163

EP - 167

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 1-2

T2 - 5th International Workshop on Quasi-Elastic Neutron Scattering

Y2 - 31 August 2000

ER -

Dynamic heterogeneity in polymer electrolytes. Comparison between QENS data and MD simulations

Abstract

Keywords

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