Abstract
Polymer electrolyte materials exhibit charge transfer properties that can be best understood in terms of a concentrated Coulomb fluid moving in an immobile solvent. We report results of molecular dynamics simulations on models for polymer electrolytes. The initial models use reasonable potentials, with proper thermal dynamics and appropriate treatment of boundary conditions. THe solvent pieces themselves range in complexity from simple Lennard-Jones spheres with embedded dipoles to constrained geometry models for small etheric solvents. We report structural, transport and thermal dependencies of these model electrolytes. We observe some important changes in the extent of clustering with temperature and with dielectric constant, as well as with concentration. Mechanistic interpretation, in terms of effective ion flows and charge transport characteristics, are reported. Some remarks will be made on timescale limitations, polymer relaxation, and possible generalization of the technique to longer timescales using effective friction kernels. The importance of host physical properties on the ion transfer process will be discussed, and possible enhancements schemes considered.
| Original language | English |
|---|---|
| Title of host publication | Polymeric Materials Science and Engineering, Proceedings of the ACS Division of Polymeric Materials Science and Engineering |
| Publisher | Publ by ACS |
| Pages | 80 |
| Number of pages | 1 |
| Volume | 68 |
| ISBN (Print) | 0841226644 |
| Publication status | Published - 1993 |
| Event | Proceedings of the American Chemical Society Division of Polymeric Materials - Science and Engineering - Denver, CO, USA Duration: Apr 18 1993 → Apr 23 1993 |
Other
| Other | Proceedings of the American Chemical Society Division of Polymeric Materials - Science and Engineering |
|---|---|
| City | Denver, CO, USA |
| Period | 4/18/93 → 4/23/93 |
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ASJC Scopus subject areas
- Chemical Engineering (miscellaneous)
- Polymers and Plastics
Cite this
Charge transport and charge clustering in polymer electrolytes : results from simulations. / Payne, V. A.; Forsyth, M.; Shriver, D. F.; DeLeeuw, S. W.; Ratner, Mark A.
Polymeric Materials Science and Engineering, Proceedings of the ACS Division of Polymeric Materials Science and Engineering. Vol. 68 Publ by ACS, 1993. p. 80.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - Charge transport and charge clustering in polymer electrolytes
T2 - results from simulations
AU - Payne, V. A.
AU - Forsyth, M.
AU - Shriver, D. F.
AU - DeLeeuw, S. W.
AU - Ratner, Mark A
PY - 1993
Y1 - 1993
N2 - Polymer electrolyte materials exhibit charge transfer properties that can be best understood in terms of a concentrated Coulomb fluid moving in an immobile solvent. We report results of molecular dynamics simulations on models for polymer electrolytes. The initial models use reasonable potentials, with proper thermal dynamics and appropriate treatment of boundary conditions. THe solvent pieces themselves range in complexity from simple Lennard-Jones spheres with embedded dipoles to constrained geometry models for small etheric solvents. We report structural, transport and thermal dependencies of these model electrolytes. We observe some important changes in the extent of clustering with temperature and with dielectric constant, as well as with concentration. Mechanistic interpretation, in terms of effective ion flows and charge transport characteristics, are reported. Some remarks will be made on timescale limitations, polymer relaxation, and possible generalization of the technique to longer timescales using effective friction kernels. The importance of host physical properties on the ion transfer process will be discussed, and possible enhancements schemes considered.
AB - Polymer electrolyte materials exhibit charge transfer properties that can be best understood in terms of a concentrated Coulomb fluid moving in an immobile solvent. We report results of molecular dynamics simulations on models for polymer electrolytes. The initial models use reasonable potentials, with proper thermal dynamics and appropriate treatment of boundary conditions. THe solvent pieces themselves range in complexity from simple Lennard-Jones spheres with embedded dipoles to constrained geometry models for small etheric solvents. We report structural, transport and thermal dependencies of these model electrolytes. We observe some important changes in the extent of clustering with temperature and with dielectric constant, as well as with concentration. Mechanistic interpretation, in terms of effective ion flows and charge transport characteristics, are reported. Some remarks will be made on timescale limitations, polymer relaxation, and possible generalization of the technique to longer timescales using effective friction kernels. The importance of host physical properties on the ion transfer process will be discussed, and possible enhancements schemes considered.
UR - http://www.scopus.com/inward/record.url?scp=0027237947&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0027237947&partnerID=8YFLogxK
M3 - Conference contribution
SN - 0841226644
VL - 68
SP - 80
BT - Polymeric Materials Science and Engineering, Proceedings of the ACS Division of Polymeric Materials Science and Engineering
PB - Publ by ACS
ER -