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RAS Chemistry & Material ScienceМембраны и мембранные технологии Membranes and Membrane Technologies

  • ISSN (Print) 2218-1172
  • ISSN (Online) 2218-1180

Estimation of Polyelectrolyte Ionic Conductivity Using Molecular Dynamics Method

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PII
S2218118025010051-1
DOI
10.7868/S2218118025010051
Publication type
Article
Status
Published
Authors
P. M. Osherov
  • Affiliation: Federal Research Center for Problems of Chemical Physics and Medical Chemistry, Russian Academy of Sciences
Volume/ Edition
Volume 15 / Issue number 1
Pages
63-75
Abstract
This paper describes the procedure of developing a protocol for theoretical evaluation of the ionic conductivity of two polyelectrolyte systems consisting of oligomers simulating the lithium form of the Nafion-115 membrane plasticized in one case with dimethyl sulfoxide and in the other case with propylene carbonate. Model systems for theoretical calculations were constructed according to the values of the degree of swelling of the membrane in the mentioned solvents determined experimentally. The protocol for molecular dynamic simulations was selected taking into account the peculiarities of the structure and physicochemical properties of the components of the investigated systems. The analysis of molecular dynamic simulations trajectories included the evaluation of radial distribution functions and self-diffusion coefficients. The author’s code written in the Python language was used to calculate ionic conductivity. The results of the theoretical calculations are in agreement with the experimental data. The modeling approach proposed in this work can be used for relatively fast estimation of ionic conductivity in similar electrolyte systems in a close temperature range up to the phase transition boundary.
Keywords
литий-ионные аккумуляторы молекулярно-динамическое моделирование литиевые мембраны Нафион ионная проводимость полимерный электролит с органическим растворителем
Date of publication
29.12.2025
Year of publication
2025
Number of purchasers
0
Views
65

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