Ion aggregation in complexes of alkali metal iodides and poly(ethylene oxide) or pentaglyme studied by molecular dynamics

Andrzej Eilmes; Andrzej Eilmes

doi:10.3934/matersci.2020.5.632

AIMS Materials Science

2020, Volume 7, Issue 5: 632-649. doi: 10.3934/matersci.2020.5.632

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Ion aggregation in complexes of alkali metal iodides and poly(ethylene oxide) or pentaglyme studied by molecular dynamics

Andrzej Eilmes ^,

Jagiellonian University, Faculty of Chemistry, Gronostajowa 2, 30-387 Kraków, Poland

Received: 02 June 2020 Accepted: 23 September 2020 Published: 28 September 2020

Classical molecular dynamics simulations with polarizable force field have been performed for solid electrolytes based on poly(ethylene oxide) or pentaglyme and alkali metal iodides MeI (Me = Li, Na, K, Rb and Cs) in order to study salt precipitation process. Monitoring of structural changes has shown that the tendency for ion aggregation increases with the radius of the cation and with increasing temperature, in qualitative agreement with available experimental data. Analysis of estimated ion diffusivities and conductivities of studied electrolytes has revealed that simulations overestimate correlation between movements of oppositely charged ions compared to experiment. Possible improvements in simulation setup and directions for future more detailed studies have been proposed.
- poly(ethylene oxide),
- molecular dynamics,
- ion aggregation
Citation: Andrzej Eilmes. Ion aggregation in complexes of alkali metal iodides and poly(ethylene oxide) or pentaglyme studied by molecular dynamics[J]. AIMS Materials Science, 2020, 7(5): 632-649. doi: 10.3934/matersci.2020.5.632

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Abstract

Classical molecular dynamics simulations with polarizable force field have been performed for solid electrolytes based on poly(ethylene oxide) or pentaglyme and alkali metal iodides MeI (Me = Li, Na, K, Rb and Cs) in order to study salt precipitation process. Monitoring of structural changes has shown that the tendency for ion aggregation increases with the radius of the cation and with increasing temperature, in qualitative agreement with available experimental data. Analysis of estimated ion diffusivities and conductivities of studied electrolytes has revealed that simulations overestimate correlation between movements of oppositely charged ions compared to experiment. Possible improvements in simulation setup and directions for future more detailed studies have been proposed.

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