Understanding Ion Distribution and Diffusion in Solid Polymer Electrolytes

Ganesh Kumar Rajahmundry

doi:10.1021/acs.langmuir.4c01543

2024-08-26

Ganesh Kumar Rajahmundry

Tarak K. Patra *

DOI：10.1021/acs.langmuir.4c01543

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摘要

En 中文

Solid polymer electrolytes (SPEs)-polymer melts with added salts-exhibit ion conduction and high mechanical properties, and are thus promising materials for future energy storage devices. The ion conductivity in an SPE is intricately connected to the salt ion distribution in the polymer matrix. The relationship between ion diffusion and ion distribution in SPEs remains unresolved. Here, we conduct coarse-grained molecular dynamics simulations and establish correlations between ion distribution and transport for a phenomenological SPE model. We propose phase diagrams of SPEs as a function of ion pair size, ion concentration, and the Bjerrum length of the material. A crossover from a discrete ion aggregate to a percolated ion aggregate is demonstrated as a function of ion pair size for low ion concentration in the SPE. The ion diffusion shows a strong correlation with its size, as has been found experimentally. The work provides important design strategies for controlling the ion distribution and enhancing ion conductivity in a polymer matrix.

Keyword:

MOLECULAR ARCHITECTURE

CHAIN-LENGTH

TRANSPORT

CONDUCTIVITY

MORPHOLOGIES

AGGREGATION

SIMULATIONS

DYNAMICS

期刊

Langmuir

IF:

3.9

论文数:

5.4W

被引数:

10.6W

机构

indian institute of technology system (iit system)

学者数:

9.5W

论文数: 9.9W

被引数: 93

引用论文

Leveraging Molecular Architecture To Design New, All-Polymer Solid Electrolytes with Simultaneous Enhancement in Modulus and Ionic Conductivity 利用分子结构设计新型全聚合物固体电解质，同时提高模量和离子电导率

MACROMOLECULES

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2018-03-20

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Glynos, Emmanouil; Petropoulou, Paraskevi; Mygiakis, Emmanouil; Nega, Alkmini D.; Pan, Wenyang; Papoutsakis, Lampros; Giannelis, Emmanuel P.; Sakellariou, Georgios; Anastasiadis, Spiros H.

Decoupling Ionic Conductivity from Structural Relaxation: A Way to Solid Polymer Electrolytes?将离子电导率与结构弛豫解耦: 固体聚合物电解质的一种方法？

MACROMOLECULES

IF5.2

2011-05-03

124

PREAI

Agapov, A. L.; Sokolov, A. P.

Ion Conductivity and Correlations in Model Salt-Doped Polymers: Effects of Interaction Strength and Concentration 模型盐掺杂聚合物中的离子电导率和相关性: 相互作用强度和浓度的影响

MACROMOLECULES

IF5.2

2020-05-07